 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.06.12  01:05:00
 running   96 mpi-ranks, on    1 nodes
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORE=  24 cores,    4 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 = 150
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   NUPDOWN = 4
   MAGMOM = 207*0 4
   LWAVE = .TRUE
   LCHARG = .True
   ISTART = 1
   LORBIT = 11
   LHFCALC = .TRUE
   PRECFOCK = Fast
   AEXX = 0.385
   HFSCREEN = 0.2
   TIME = 0.4
   NELECT = 1126.0
   KPAR = 1
   NPAR = 4

 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  0.428  0.346  0.363- 144 2.70  89 3.00 192 3.02 176 3.03  96 3.04 124 3.06  86 3.13 140 3.39
                           108 3.41 160 3.53  64 3.55  33 3.65  29 3.71  18 3.77  60 3.77  46 3.88
   2  0.430  0.352  0.862-  97 2.81  88 2.97 177 2.99 145 3.02 193 3.02  87 3.03 125 3.09 141 3.34
                           109 3.38 161 3.39  65 3.61  32 3.63  19 3.69  28 3.72  61 3.78  49 3.79
   3  0.427  0.860  0.360- 178 2.70  84 2.77  91 3.02  98 3.02 194 3.06 146 3.11 126 3.17 162 3.37
                           142 3.48 110 3.51 208 3.54  35 3.65  66 3.71  44 3.72  31 3.77  62 3.89
   4  0.431  0.852  0.864- 147 2.94  99 2.94 179 2.95  90 2.97  85 3.00 127 3.02 195 3.03 143 3.34
                           111 3.40 163 3.53  67 3.59  34 3.64  17 3.64  30 3.70  63 3.75  45 3.78
   5  0.930  0.351  0.362- 100 2.96  93 2.96 148 2.98 180 2.99  82 3.03 120 3.04 196 3.05 136 3.31
                           104 3.41 164 3.46  68 3.61  37 3.64  22 3.69  25 3.70  56 3.78  42 3.79
   6  0.930  0.351  0.861- 101 2.95 181 2.96 149 2.96  92 3.00  83 3.04 197 3.06 121 3.07 137 3.32
                           105 3.38 165 3.42  69 3.61  36 3.67  23 3.67  24 3.73  57 3.76  43 3.80
   7  0.936  0.853  0.362- 182 2.90 102 2.97 150 2.98  80 3.00  95 3.01 122 3.03 198 3.13 106 3.18
                           138 3.31 166 3.46  70 3.63  20 3.64  58 3.67  27 3.70  39 3.72  40 3.78
   8  0.931  0.851  0.861-  94 2.94 151 2.97 103 2.98 183 2.98  81 3.02 199 3.06 123 3.07 139 3.34
                           107 3.35 167 3.42  71 3.62  38 3.65  21 3.68  26 3.70  59 3.77  41 3.80
   9  0.073  0.147  0.139- 184 2.91 104 2.97 152 3.00  94 3.01  81 3.03 200 3.04 116 3.12 132 3.35
                           168 3.43 100 3.44  72 3.63  26 3.65  41 3.68  21 3.77  38 3.80  52 3.83
  10  0.075  0.148  0.637- 185 2.93  80 2.97 105 2.99 153 2.99 201 2.99 117 3.00  95 3.06 101 3.40
                           133 3.42 169 3.42  40 3.62  73 3.63  27 3.68  20 3.70  53 3.73  39 3.85
  11  0.070  0.650  0.139- 154 2.90 106 2.93  83 2.98 186 2.99  92 3.05 202 3.06 118 3.06 134 3.34
                           102 3.40 170 3.45  74 3.53  43 3.66  24 3.69  23 3.71  54 3.77  36 3.81
  12  0.070  0.649  0.638- 155 2.92 187 2.97  82 2.98  93 2.98 107 2.99 203 3.03 119 3.07 135 3.36
                           103 3.38 171 3.44  75 3.61  42 3.65  25 3.66  22 3.72  55 3.77  37 3.78
  13  0.565  0.147  0.143- 108 2.95 156 3.00 188 3.01  90 3.01  85 3.04 112 3.13 204 3.15 128 3.22
                            96 3.29 172 3.40  76 3.62  30 3.69  34 3.72  45 3.74  17 3.75  48 3.76
  14  0.566  0.148  0.629- 113 2.76  84 2.77 157 2.94 189 3.02  91 3.05 109 3.08 205 3.09 129 3.34
                           208 3.55  44 3.56 173 3.62  97 3.63  77 3.66  31 3.68  49 3.74  35 3.80
  15  0.570  0.649  0.139- 158 2.93 110 2.95 190 2.98  87 3.00  88 3.03 206 3.05 114 3.07 130 3.32
                            98 3.38 174 3.45  78 3.60  47 3.66  28 3.69  19 3.73  50 3.77  32 3.79
  16  0.568  0.647  0.638-  86 2.96 111 2.96 191 2.98 159 3.01  89 3.02 207 3.05 115 3.07 131 3.23
                            99 3.41 175 3.45  79 3.63  46 3.64  29 3.68  18 3.70  33 3.76  51 3.80
  17  0.391  0.085  0.896- 145 1.73 112 1.73 179 1.75  85 1.75  65 3.06  75 3.13  45 3.19  48 3.23
                             4 3.64  13 3.75   2 4.29
  18  0.391  0.589  0.398- 146 1.74 176 1.74 115 1.75  86 1.75  66 3.07  72 3.13  46 3.20  51 3.25
                            16 3.70   1 3.77   3 4.40
  19  0.391  0.589  0.897- 114 1.74 177 1.74 147 1.75  87 1.76  67 3.07  73 3.13  47 3.21  50 3.24
                             2 3.69  15 3.73   4 4.23
  20  0.895  0.086  0.397- 117 1.74  80 1.74 182 1.75 148 1.75  68 3.07  78 3.10  40 3.20  53 3.23
                             7 3.64  10 3.70   5 4.28
  21  0.890  0.087  0.896- 116 1.74 149 1.74 183 1.74  81 1.75  69 3.05  79 3.13  41 3.20  52 3.25
                             8 3.68   9 3.77   6 4.27
  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 3.25
                             5 3.69  12 3.72   7 4.28
  23  0.891  0.587  0.897- 118 1.74 181 1.74 151 1.75  83 1.75  71 3.05  77 3.13  43 3.21  54 3.24
                             6 3.67  11 3.71   8 4.27
  24  0.109  0.413  0.103- 186 1.74 121 1.74 152 1.75  92 1.76  72 3.06  66 3.13  36 3.21  57 3.25
                            11 3.69   6 3.73   9 4.29
  25  0.110  0.414  0.603- 120 1.74 187 1.75 153 1.75  93 1.76  73 3.06  67 3.14  37 3.19  56 3.24
                            12 3.66   5 3.70  10 4.29
  26  0.107  0.910  0.102- 184 1.74 154 1.74 123 1.74  94 1.76  74 3.05  64 3.16  38 3.19  59 3.24
                             9 3.65   8 3.70  11 4.23
  27  0.108  0.910  0.604- 122 1.74 185 1.74 155 1.75  95 1.75  75 3.04  65 3.14  39 3.20  58 3.25
                            10 3.68   7 3.70  12 4.21
  28  0.608  0.412  0.104- 125 1.74 190 1.75 156 1.75  88 1.76  76 3.06  70 3.13  32 3.20  61 3.25
                            15 3.69   2 3.72  13 4.31
  29  0.608  0.412  0.604- 124 1.74 157 1.74 191 1.75  89 1.75  77 3.06  71 3.13  33 3.22  60 3.24
                            16 3.68   1 3.71  14 4.17
  30  0.609  0.912  0.103- 188 1.75 127 1.75 158 1.75  90 1.76  78 3.05  68 3.13  34 3.22  63 3.24
                            13 3.69   4 3.70  15 4.25
  31  0.607  0.914  0.602- 126 1.74 189 1.75  91 1.75 159 1.75  79 3.07  69 3.14  35 3.22  62 3.25
                            14 3.68   3 3.77  16 4.31
  32  0.382  0.401  0.084-  88 1.60 130 1.61 160 1.62 193 1.63  48 2.97  57 3.08  28 3.20   2 3.63
                            15 3.79
  33  0.383  0.402  0.588-  89 1.60 131 1.62 161 1.62 192 1.63  49 2.96  56 3.08  29 3.22   1 3.65
                            16 3.76
  34  0.383  0.901  0.087-  90 1.60 128 1.60 162 1.63 195 1.63  50 2.98  59 3.08  30 3.22   4 3.64
                            13 3.72
  35  0.380  0.902  0.582-  91 1.59 129 1.61 194 1.63 163 1.63  51 2.99  58 3.07  31 3.22   3 3.65
                            14 3.80
  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 3.21   6 3.67
                            11 3.81
  37  0.885  0.401  0.586-  93 1.60 135 1.61 165 1.62 196 1.63  53 2.98  60 3.09  25 3.19   5 3.64
                            12 3.78
  38  0.882  0.900  0.084-  94 1.59 132 1.61 166 1.63 199 1.63  54 2.99  63 3.08  26 3.19   8 3.65
                             9 3.80
  39  0.882  0.899  0.586-  95 1.59 133 1.61 198 1.63 167 1.63  55 2.98  62 3.08  27 3.20   7 3.72
                            10 3.85
  40  0.121  0.100  0.415-  80 1.60 138 1.60 201 1.62 168 1.63  56 2.98  49 3.11  20 3.20  10 3.62
                             7 3.78
  41  0.115  0.100  0.912-  81 1.59 139 1.61 200 1.62 169 1.63  57 2.98  48 3.07  21 3.20   9 3.68
                             8 3.80
  42  0.116  0.599  0.415-  82 1.60 136 1.61 170 1.62 203 1.63  58 2.98  51 3.08  22 3.20  12 3.65
                             5 3.79
  43  0.117  0.600  0.915-  83 1.59 137 1.61 171 1.63 202 1.63  59 2.97  50 3.08  23 3.21  11 3.66
                             6 3.80
  44  0.624  0.098  0.416-  84 1.57 142 1.61 205 1.63 172 1.64  60 3.00  53 3.09  14 3.56   3 3.72

  45  0.617  0.099  0.916-  85 1.60 143 1.61 173 1.62 204 1.63  61 2.99  52 3.08  17 3.19  13 3.74
                             4 3.78
  46  0.617  0.600  0.416-  86 1.59 140 1.61 174 1.63 207 1.63  62 2.99  55 3.08  18 3.20  16 3.64
                             1 3.88
  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 3.21  15 3.66
                             2 3.79
  48  0.326  0.199  0.074- 112 1.58  96 1.60 200 1.63 160 1.63  32 2.97  41 3.07  64 3.11  17 3.23
                            13 3.76   1 3.98   9 4.08
  49  0.330  0.205  0.587- 113 1.56  97 1.63 201 1.63 161 1.64  33 2.96  65 3.07  40 3.11  14 3.74
                             2 3.79  10 3.99
  50  0.328  0.699  0.078- 114 1.59  98 1.62 162 1.62 202 1.63  34 2.98  43 3.08  66 3.10  19 3.24
                            15 3.77   3 3.90  11 4.11
  51  0.327  0.701  0.579- 115 1.59 163 1.63 203 1.63  99 1.63  35 2.99  42 3.08  67 3.10  18 3.25
                            16 3.80   4 3.94  12 4.09
  52  0.828  0.198  0.079- 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 3.83   5 3.91  13 4.21
  53  0.836  0.199  0.580- 117 1.59 205 1.61 101 1.63 165 1.63  37 2.98  44 3.09  69 3.10  20 3.23
                            10 3.73   6 3.88  14 4.17
  54  0.827  0.698  0.078- 118 1.59 102 1.63 166 1.63 206 1.63  38 2.99  47 3.08  70 3.11  23 3.24
                            11 3.77   7 3.91  15 4.10
  55  0.827  0.698  0.578- 119 1.59 207 1.63 103 1.63 167 1.63  39 2.98  46 3.08  71 3.11  22 3.25
                            12 3.77   8 3.90  16 4.12
  56  0.173  0.302  0.422- 120 1.59 168 1.62 192 1.62 104 1.63  40 2.98  33 3.08  72 3.10  25 3.24
                             5 3.78   9 3.91   1 4.05
  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 3.76  10 3.92   2 4.10
  58  0.168  0.800  0.420- 122 1.59 106 1.62 194 1.63 170 1.63  42 2.98  35 3.07  74 3.08  27 3.25
                             7 3.67  11 3.88   3 4.13
  59  0.172  0.801  0.923- 123 1.58 107 1.62 195 1.63 171 1.63  43 2.97  34 3.08  75 3.10  26 3.24
                             8 3.77  12 3.92   4 4.10
  60  0.673  0.301  0.424- 124 1.58 172 1.62 108 1.63 196 1.63  44 3.00  37 3.09  76 3.11  29 3.24
                             1 3.77  13 3.87   5 4.11
  61  0.672  0.301  0.923- 125 1.59 109 1.62 173 1.63 197 1.63  45 2.99  36 3.08  77 3.10  28 3.25
                             2 3.78  14 4.05   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 3.11  31 3.25
                             3 3.89  15 3.90   7 4.18
  63  0.671  0.801  0.921- 127 1.59 199 1.62 111 1.63 175 1.63  47 2.99  38 3.08  79 3.10  30 3.24
                             4 3.75  16 3.91   8 4.12
  64  0.320  0.085  0.197- 144 1.57 184 1.60 128 1.65  96 1.65  48 3.11 208 3.13  26 3.16   1 3.55
                            13 3.88   9 3.94
  65  0.320  0.084  0.700- 145 1.60 185 1.60 129 1.63  97 1.63  17 3.06  49 3.07  27 3.14   2 3.61
                            10 3.94  14 4.07
  66  0.323  0.584  0.199- 186 1.60 146 1.60 130 1.63  98 1.64  18 3.07  50 3.10  24 3.13   3 3.71
                            15 3.98  11 4.06
  67  0.323  0.587  0.700- 187 1.60 147 1.60 131 1.63  99 1.65  19 3.07  51 3.10  25 3.14   4 3.59
                            16 3.95  12 4.03
  68  0.823  0.083  0.200- 188 1.60 148 1.60 132 1.63 100 1.65  20 3.07  52 3.10  30 3.13   5 3.61
                             9 4.03  13 4.10
  69  0.823  0.084  0.699- 189 1.60 149 1.60 133 1.63 101 1.65  21 3.05  53 3.10  31 3.14   6 3.61
                            10 4.06  14 4.11
  70  0.822  0.583  0.199- 190 1.60 150 1.60 134 1.63 102 1.65  22 3.06  54 3.11  28 3.13   7 3.63
                            11 3.99  15 4.05
  71  0.822  0.583  0.700- 191 1.59 151 1.60 135 1.63 103 1.65  23 3.05  55 3.11  29 3.13   8 3.62
                            12 4.00  16 4.07
  72  0.178  0.417  0.301- 176 1.59 152 1.60 136 1.63 104 1.64  24 3.06  56 3.10  18 3.13   9 3.63
                             5 3.99   1 4.06
  73  0.177  0.417  0.800- 177 1.59 153 1.60 137 1.63 105 1.64  25 3.06  57 3.10  19 3.13  10 3.63
                             6 3.99   2 4.05
  74  0.174  0.911  0.298- 178 1.57 154 1.61 138 1.64 106 1.66  26 3.05  58 3.08  11 3.53   7 3.88
                             3 3.93
  75  0.177  0.916  0.801- 179 1.60 155 1.60 139 1.63 107 1.64  27 3.04  59 3.10  17 3.13  12 3.61
                             8 3.97   4 4.05
  76  0.677  0.416  0.302- 180 1.60 156 1.60 140 1.63 108 1.64  28 3.06  60 3.11  22 3.13  13 3.62
                             1 4.02   5 4.06
  77  0.678  0.416  0.802- 157 1.60 181 1.60 141 1.63 109 1.64  29 3.06  61 3.10  23 3.13  14 3.66
                             2 3.99   6 4.03
  78  0.684  0.916  0.300- 182 1.60 158 1.61 142 1.61 110 1.65  30 3.05  20 3.10  62 3.11  15 3.60
                             7 4.02   3 4.09
  79  0.676  0.916  0.799- 183 1.60 159 1.60 143 1.63 111 1.65  31 3.07  63 3.10  21 3.13  16 3.63
                             4 4.00   8 4.07
  80  0.013  0.074  0.424-  40 1.60  20 1.74  10 2.97   7 3.00
  81  0.008  0.074  0.922-  41 1.59  21 1.75   8 3.02   9 3.03
  82  0.009  0.574  0.425-  42 1.60  22 1.75  12 2.98   5 3.03
  83  0.010  0.576  0.925-  43 1.59  23 1.75  11 2.98   6 3.04
  84  0.522  0.065  0.431-  44 1.57 208 1.99   3 2.77  14 2.77
  85  0.510  0.073  0.926-  45 1.60  17 1.75   4 3.00  13 3.04
  86  0.509  0.577  0.426-  46 1.59  18 1.75  16 2.96   1 3.13
  87  0.509  0.575  0.924-  47 1.60  19 1.76  15 3.00   2 3.03
  88  0.490  0.425  0.075-  32 1.60  28 1.76   2 2.97  15 3.03
  89  0.491  0.425  0.578-  33 1.60  29 1.75   1 3.00  16 3.02
  90  0.491  0.924  0.077-  34 1.60  30 1.76   4 2.97  13 3.01
  91  0.488  0.925  0.574-  35 1.59  31 1.75   3 3.02  14 3.05
  92  0.991  0.425  0.075-  36 1.60  24 1.76   6 3.00  11 3.05
  93  0.992  0.428  0.575-  37 1.60  25 1.76   5 2.96  12 2.98
  94  0.989  0.924  0.072-  38 1.59  26 1.76   8 2.94   9 3.01
  95  0.990  0.923  0.576-  39 1.59  27 1.75   7 3.01  10 3.06
  96  0.352  0.169  0.160-  48 1.60  64 1.65   1 3.04  13 3.29
  97  0.345  0.181  0.679-  49 1.63  65 1.63   2 2.81  14 3.63
  98  0.354  0.673  0.168-  50 1.62  66 1.64   3 3.02  15 3.38
  99  0.354  0.677  0.670-  51 1.63  67 1.65   4 2.94  16 3.41
 100  0.855  0.173  0.169-  52 1.63  68 1.65   5 2.96   9 3.44
 101  0.860  0.173  0.670-  53 1.63  69 1.65   6 2.95  10 3.40
 102  0.853  0.672  0.168-  54 1.63  70 1.65   7 2.97  11 3.40
 103  0.854  0.671  0.668-  55 1.63  71 1.65   8 2.98  12 3.38
 104  0.147  0.327  0.332-  56 1.63  72 1.64   9 2.97   5 3.41
 105  0.145  0.328  0.831-  57 1.62  73 1.64  10 2.99   6 3.38
 106  0.134  0.823  0.330-  58 1.62  74 1.66  11 2.93   7 3.18
 107  0.144  0.828  0.833-  59 1.62  75 1.64  12 2.99   8 3.35
 108  0.647  0.328  0.334-  60 1.63  76 1.64  13 2.95   1 3.41
 109  0.646  0.328  0.833-  61 1.62  77 1.64  14 3.08   2 3.38
 110  0.649  0.828  0.332-  62 1.63  78 1.65  15 2.95   3 3.51
 111  0.644  0.826  0.830-  63 1.63  79 1.65  16 2.96   4 3.40
 112  0.384  0.162  0.004-  48 1.58  17 1.73  13 3.13
 113  0.397  0.169  0.530-  49 1.56 208 1.96  14 2.76
 114  0.386  0.660  0.008-  50 1.59  19 1.74  15 3.07
 115  0.384  0.661  0.509-  51 1.59  18 1.75  16 3.07
 116  0.885  0.158  0.008-  52 1.59  21 1.74   9 3.12
 117  0.894  0.159  0.510-  53 1.59  20 1.74  10 3.00
 118  0.884  0.658  0.008-  54 1.59  23 1.74  11 3.06
 119  0.884  0.659  0.508-  55 1.59  22 1.74  12 3.07
 120  0.115  0.342  0.491-  56 1.59  25 1.74   5 3.04
 121  0.115  0.341  0.992-  57 1.59  24 1.74   6 3.07
 122  0.113  0.837  0.493-  58 1.59  27 1.74   7 3.03
 123  0.113  0.837  0.991-  59 1.58  26 1.74   8 3.07
 124  0.616  0.342  0.494-  60 1.58  29 1.74   1 3.06
 125  0.616  0.341  0.994-  61 1.59  28 1.74   2 3.09
 126  0.615  0.842  0.491-  62 1.59  31 1.74   3 3.17
 127  0.613  0.841  0.990-  63 1.59  30 1.75   4 3.02
 128  0.374  0.004  0.154-  34 1.60  64 1.65  13 3.22
 129  0.372  0.007  0.649-  35 1.61  65 1.63  14 3.34
 130  0.374  0.504  0.152-  32 1.61  66 1.63  15 3.32
 131  0.377  0.509  0.654-  33 1.62  67 1.63  16 3.23
 132  0.874  0.003  0.153-  38 1.61  68 1.63   9 3.35
 133  0.874  0.002  0.656-  39 1.61  69 1.63  10 3.42
 134  0.874  0.503  0.154-  36 1.61  70 1.63  11 3.34
 135  0.874  0.502  0.655-  37 1.61  71 1.63  12 3.36
 136  0.125  0.495  0.347-  42 1.61  72 1.63   5 3.31
 137  0.125  0.496  0.845-  43 1.61  73 1.63   6 3.32
 138  0.130  0.998  0.347-  40 1.60  74 1.64   7 3.31
 139  0.125  0.997  0.844-  41 1.61  75 1.63   8 3.34
 140  0.625  0.497  0.347-  46 1.61  76 1.63   1 3.39
 141  0.627  0.497  0.847-  47 1.61  77 1.63   2 3.34
 142  0.639  0.001  0.344-  78 1.61  44 1.61   3 3.48
 143  0.626  0.997  0.847-  45 1.61  79 1.63   4 3.34
 144  0.369  0.147  0.311-  64 1.57 208 1.95   1 2.70
 145  0.373  0.133  0.815-  65 1.60  17 1.73   2 3.02
 146  0.373  0.636  0.315-  66 1.60  18 1.74   3 3.11
 147  0.373  0.639  0.816-  67 1.60  19 1.75   4 2.94
 148  0.873  0.135  0.316-  68 1.60  20 1.75   5 2.98
 149  0.871  0.137  0.816-  69 1.60  21 1.74   6 2.96
 150  0.873  0.636  0.315-  70 1.60  22 1.75   7 2.98
 151  0.872  0.636  0.816-  71 1.60  23 1.75   8 2.97
 152  0.128  0.364  0.185-  72 1.60  24 1.75   9 3.00
 153  0.128  0.365  0.684-  73 1.60  25 1.75  10 2.99
 154  0.117  0.859  0.182-  74 1.61  26 1.74  11 2.90
 155  0.127  0.860  0.685-  75 1.60  27 1.75  12 2.92
 156  0.626  0.363  0.186-  76 1.60  28 1.75  13 3.00
 157  0.629  0.364  0.686-  77 1.60  29 1.74  14 2.94
 158  0.632  0.861  0.183-  78 1.61  30 1.75  15 2.93
 159  0.626  0.865  0.684-  79 1.60  31 1.75  16 3.01
 160  0.362  0.321  0.126-  32 1.62  48 1.63   1 3.53
 161  0.360  0.327  0.635-  33 1.62  49 1.64   2 3.39
 162  0.364  0.821  0.128-  50 1.62  34 1.63   3 3.37
 163  0.360  0.823  0.626-  51 1.63  35 1.63   4 3.53
 164  0.864  0.320  0.128-  36 1.63  52 1.63   5 3.46
 165  0.873  0.321  0.630-  37 1.62  53 1.63   6 3.42
 166  0.863  0.820  0.126-  54 1.63  38 1.63   7 3.46
 167  0.864  0.820  0.629-  55 1.63  39 1.63   8 3.42
 168  0.138  0.180  0.372-  56 1.62  40 1.63   9 3.43
 169  0.134  0.179  0.869-  41 1.63  57 1.63  10 3.42
 170  0.135  0.678  0.371-  42 1.62  58 1.63  11 3.45
 171  0.137  0.679  0.871-  43 1.63  59 1.63  12 3.44
 172  0.636  0.180  0.374-  60 1.62  44 1.64  13 3.40
 173  0.635  0.179  0.874-  45 1.62  61 1.63  14 3.62
 174  0.636  0.680  0.373-  46 1.63  62 1.63  15 3.45
 175  0.635  0.679  0.872-  47 1.63  63 1.63  16 3.45
 176  0.298  0.470  0.345-  72 1.59  18 1.74   1 3.03
 177  0.298  0.469  0.844-  73 1.59  19 1.74   2 2.99
 178  0.293  0.950  0.334-  74 1.57 208 1.99   3 2.70
 179  0.298  0.966  0.845-  75 1.60  17 1.75   4 2.95
 180  0.797  0.468  0.344-  76 1.60  22 1.74   5 2.99
 181  0.799  0.468  0.845-  77 1.60  23 1.74   6 2.96
 182  0.805  0.964  0.342-  78 1.60  20 1.75   7 2.90
 183  0.797  0.967  0.842-  79 1.60  21 1.74   8 2.98
 184  0.200  0.029  0.151-  64 1.60  26 1.74   9 2.91
 185  0.200  0.030  0.658-  65 1.60  27 1.74  10 2.93
 186  0.202  0.532  0.156-  66 1.60  24 1.74  11 2.99
 187  0.203  0.533  0.656-  67 1.60  25 1.75  12 2.97
 188  0.702  0.032  0.157-  68 1.60  30 1.75  13 3.01
 189  0.702  0.033  0.655-  69 1.60  31 1.75  14 3.02
 190  0.702  0.532  0.157-  70 1.60  28 1.75  15 2.98
 191  0.702  0.532  0.657-  71 1.59  29 1.75  16 2.98
 192  0.295  0.351  0.480-  56 1.62  33 1.63   1 3.02
 193  0.294  0.349  0.976-  57 1.63  32 1.63   2 3.02
 194  0.291  0.849  0.475-  58 1.63  35 1.63   3 3.06
 195  0.294  0.850  0.979-  59 1.63  34 1.63   4 3.03
 196  0.795  0.349  0.479-  37 1.63  60 1.63   5 3.05
 197  0.795  0.349  0.978-  61 1.63  36 1.63   6 3.06
 198  0.795  0.849  0.479-  39 1.63  62 1.63   7 3.13
 199  0.793  0.850  0.977-  63 1.62  38 1.63   8 3.06
 200  0.204  0.152  0.019-  41 1.62  48 1.63   9 3.04
 201  0.208  0.154  0.524-  40 1.62  49 1.63  10 2.99
 202  0.206  0.650  0.022-  50 1.63  43 1.63  11 3.06
 203  0.204  0.651  0.522-  51 1.63  42 1.63  12 3.03
 204  0.706  0.150  0.023-  52 1.63  45 1.63  13 3.15
 205  0.716  0.153  0.523-  53 1.61  44 1.63  14 3.09
 206  0.705  0.651  0.022-  54 1.63  47 1.63  15 3.05
 207  0.705  0.650  0.523-  55 1.63  46 1.63  16 3.05
 208  0.393  0.090  0.399- 144 1.95 113 1.96 178 1.99  84 1.99  64 3.13   3 3.54  14 3.55   1 4.16


  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)
     0.427849300  0.345990471  0.362592122
     0.430072859  0.351693932  0.862038532
     0.427284409  0.860411226  0.359648168
     0.430685178  0.852157544  0.864090865
     0.930305759  0.351023017  0.362331536
     0.929922421  0.350895747  0.860575057
     0.935900328  0.852630834  0.361620059
     0.930570182  0.851211372  0.861271393
     0.073431455  0.147288959  0.139166988
     0.074507353  0.148134044  0.637045219
     0.069614049  0.649721568  0.138586045
     0.069735981  0.648704456  0.638369320
     0.565011138  0.147275888  0.143000131
     0.566400628  0.147761661  0.628753430
     0.569735282  0.649100076  0.138901723
     0.567599226  0.646872797  0.637606985
     0.391265216  0.085264196  0.896484579
     0.391023778  0.589028830  0.397980962
     0.391156532  0.588625683  0.896797608
     0.895373058  0.085742146  0.396887294
     0.889990382  0.086790179  0.896312646
     0.890687025  0.587312040  0.396827135
     0.891368343  0.587394446  0.897377783
     0.109186253  0.412686104  0.103112519
     0.109591947  0.413968448  0.602585392
     0.106509078  0.910477365  0.102000331
     0.107527063  0.909780141  0.603598962
     0.608280352  0.412268172  0.103922964
     0.608472583  0.411873201  0.604246717
     0.609364655  0.912006345  0.103324442
     0.607299699  0.913897120  0.601654530
     0.382265252  0.400636586  0.083575498
     0.382747385  0.402498179  0.588115745
     0.382776244  0.901189725  0.086651777
     0.379988101  0.902079123  0.582196196
     0.882977734  0.399833033  0.085249195
     0.884928019  0.400572474  0.586116046
     0.882028705  0.899993149  0.083716289
     0.882471521  0.899325081  0.586182293
     0.121420832  0.100427400  0.415356005
     0.115400755  0.099658488  0.911768202
     0.116115624  0.599002948  0.414788519
     0.117249175  0.599907575  0.914511918
     0.623869346  0.098237817  0.416431175
     0.617106629  0.099307198  0.916190737
     0.616501534  0.600273029  0.415686471
     0.616864651  0.599868043  0.914640416
     0.326132187  0.198816273  0.074009644
     0.329676932  0.204814055  0.586934303
     0.327987973  0.698886536  0.078312835
     0.326739908  0.701290995  0.578524333
     0.828107441  0.197926167  0.078735920
     0.836080154  0.198988779  0.579547799
     0.827330370  0.698432379  0.077980787
     0.827364331  0.697588005  0.578357578
     0.173267709  0.302096130  0.422425518
     0.171558467  0.301811610  0.920544842
     0.168499508  0.799799035  0.420153655
     0.172052452  0.801092116  0.922609850
     0.672569237  0.301037547  0.423522289
     0.672018604  0.301175749  0.922736292
     0.672292447  0.802031216  0.421841357
     0.670797693  0.801493291  0.920661649
     0.320410308  0.084846294  0.196881846
     0.319777131  0.084386275  0.700062599
     0.322609034  0.583977396  0.199149258
     0.323248486  0.586758395  0.699581765
     0.822782910  0.083237619  0.199707677
     0.823009933  0.083510327  0.699351588
     0.822316650  0.583322715  0.199248813
     0.821995292  0.582519179  0.699570586
     0.177686685  0.416695656  0.301209945
     0.177261729  0.417156202  0.799978794
     0.174339623  0.911261211  0.297804107
     0.177123110  0.915657343  0.801141637
     0.676668293  0.416458808  0.301986993
     0.678238537  0.416388694  0.802074221
     0.684227253  0.915702314  0.299618313
     0.676388942  0.916108014  0.799452151
     0.013435046  0.074266818  0.424435005
     0.008036691  0.073840325  0.921856388
     0.008552663  0.574236489  0.424811620
     0.009929455  0.575756932  0.924895904
     0.521771596  0.065262254  0.430539976
     0.509603457  0.073217254  0.926145208
     0.509366830  0.576822730  0.426392592
     0.509034398  0.575167528  0.923994225
     0.490294595  0.425332483  0.074527253
     0.490545365  0.424709649  0.578475425
     0.490751473  0.924208495  0.076900031
     0.488460039  0.925050738  0.574138129
     0.990553134  0.424556252  0.075393500
     0.991991604  0.428275316  0.575331084
     0.988616074  0.924294702  0.072067791
     0.989868093  0.923105600  0.576170190
     0.351613020  0.169315010  0.160005361
     0.345126962  0.180666904  0.678635033
     0.354216755  0.672668266  0.167859786
     0.353532925  0.677328564  0.669981769
     0.854721992  0.172884212  0.169255525
     0.859664598  0.172681434  0.669588700
     0.853098063  0.672222699  0.167783586
     0.854284398  0.670959461  0.667798657
     0.147159878  0.327283830  0.331852283
     0.145289848  0.328202595  0.830983121
     0.134255400  0.823206416  0.329593137
     0.144467808  0.827907737  0.833389064
     0.646935909  0.327794584  0.333720263
     0.645688475  0.327878484  0.833456800
     0.649208622  0.827803547  0.331595049
     0.644477550  0.826372461  0.829924145
     0.384179139  0.161648502  0.004480513
     0.397462124  0.169299541  0.530458567
     0.385676071  0.660173110  0.008373593
     0.384301870  0.661227461  0.508995328
     0.884797111  0.158008654  0.008233764
     0.893759797  0.158544127  0.510234614
     0.884319873  0.658490100  0.008007052
     0.884344020  0.658795189  0.507911573
     0.114656078  0.341634483  0.491165051
     0.115334641  0.341213692  0.991672760
     0.113063961  0.837422369  0.492716260
     0.112868608  0.836734274  0.991410231
     0.616204314  0.342352579  0.493640505
     0.615707735  0.340953737  0.993502483
     0.614644569  0.841635272  0.491207672
     0.613401588  0.841249832  0.990424484
     0.374318710  0.004488852  0.154176056
     0.371502682  0.006546242  0.648942444
     0.373860486  0.503860370  0.152252790
     0.376795771  0.509024893  0.653688740
     0.874137541  0.003211164  0.153201047
     0.874263598  0.002169838  0.655873010
     0.873865714  0.502982025  0.153564084
     0.873883152  0.502058446  0.655380897
     0.124510385  0.495414795  0.346535657
     0.124692842  0.496342550  0.845321687
     0.129558728  0.997611353  0.346511110
     0.125454073  0.996831077  0.844053621
     0.625133608  0.496857057  0.347345722
     0.626566749  0.497052945  0.846721235
     0.639427979  0.001259113  0.343969663
     0.625800680  0.996516501  0.846767937
     0.368816037  0.147417275  0.310771841
     0.372992530  0.133217206  0.815342235
     0.372848151  0.636104377  0.315031939
     0.372978426  0.638538274  0.815844671
     0.873488164  0.135347824  0.315792097
     0.871307653  0.136807496  0.815759118
     0.873238255  0.636427486  0.315336661
     0.872349096  0.636275232  0.815787614
     0.127805459  0.364014252  0.184938517
     0.127693233  0.364791906  0.683962158
     0.117261124  0.859115992  0.181513420
     0.126720905  0.860482394  0.684910213
     0.625534388  0.363439088  0.185748258
     0.629428492  0.363913035  0.686194725
     0.632405944  0.861305051  0.183119313
     0.625827308  0.864620439  0.683510822
     0.362463498  0.321060054  0.125672791
     0.359962096  0.327382634  0.634664946
     0.363589023  0.820712759  0.128240568
     0.360399165  0.823056623  0.625948024
     0.864324200  0.320083864  0.127832803
     0.872631982  0.321364866  0.629662444
     0.863368838  0.820310600  0.126267332
     0.863618869  0.819593416  0.628808618
     0.137593660  0.180293060  0.372468274
     0.133652784  0.179473032  0.869216042
     0.134586964  0.677639331  0.371353363
     0.136953230  0.678910765  0.871359740
     0.636414409  0.179574328  0.374154992
     0.635452403  0.179215174  0.873964016
     0.635742375  0.679729925  0.372901037
     0.635300677  0.679464496  0.871924051
     0.297880446  0.469611071  0.344846471
     0.297606422  0.469496492  0.843654667
     0.292614312  0.950326612  0.334285376
     0.297696903  0.966100663  0.844718465
     0.797087326  0.468156082  0.343564410
     0.798855906  0.467693849  0.845290836
     0.805172827  0.963934423  0.341958040
     0.796940660  0.967083834  0.842477132
     0.199667238  0.028710248  0.150748566
     0.199683393  0.029515397  0.658041582
     0.202066046  0.532237980  0.156214368
     0.202966252  0.533480967  0.656121207
     0.702317282  0.031755787  0.156500888
     0.702482199  0.032721610  0.655139752
     0.701932678  0.531665843  0.157242729
     0.701619116  0.531944545  0.657221853
     0.295258148  0.351357332  0.480063457
     0.294123710  0.349443320  0.975728194
     0.291078915  0.849075618  0.474715689
     0.294423127  0.849617755  0.978578244
     0.795428970  0.348732016  0.479322751
     0.794624630  0.348576457  0.977853952
     0.794502999  0.848917122  0.478875888
     0.793004199  0.849601472  0.976682472
     0.203682404  0.152241145  0.018960429
     0.207866462  0.153561060  0.523591255
     0.205642795  0.650353047  0.021759043
     0.204285589  0.650552682  0.522401267
     0.705724588  0.150008065  0.023387536
     0.715546679  0.152642320  0.522557963
     0.704818611  0.650846671  0.022268578
     0.705010593  0.650417141  0.523007516
     0.393017602  0.089950929  0.399424315

  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=    680
   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    =    150    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    150    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 =    1126.0000    total number of electrons
   NUPDOWN=       4.0000    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 =  0.37E-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     =   1.176895  2.224009 18.845176  1.385081
  Thomas-Fermi vector in A             =   2.313251

 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          117
 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) 
   0.42784930  0.34599047  0.36259212
   0.43007286  0.35169393  0.86203853
   0.42728441  0.86041123  0.35964817
   0.43068518  0.85215754  0.86409087
   0.93030576  0.35102302  0.36233154
   0.92992242  0.35089575  0.86057506
   0.93590033  0.85263083  0.36162006
   0.93057018  0.85121137  0.86127139
   0.07343146  0.14728896  0.13916699
   0.07450735  0.14813404  0.63704522
   0.06961405  0.64972157  0.13858604
   0.06973598  0.64870446  0.63836932
   0.56501114  0.14727589  0.14300013
   0.56640063  0.14776166  0.62875343
   0.56973528  0.64910008  0.13890172
   0.56759923  0.64687280  0.63760698
   0.39126522  0.08526420  0.89648458
   0.39102378  0.58902883  0.39798096
   0.39115653  0.58862568  0.89679761
   0.89537306  0.08574215  0.39688729
   0.88999038  0.08679018  0.89631265
   0.89068702  0.58731204  0.39682713
   0.89136834  0.58739445  0.89737778
   0.10918625  0.41268610  0.10311252
   0.10959195  0.41396845  0.60258539
   0.10650908  0.91047737  0.10200033
   0.10752706  0.90978014  0.60359896
   0.60828035  0.41226817  0.10392296
   0.60847258  0.41187320  0.60424672
   0.60936466  0.91200634  0.10332444
   0.60729970  0.91389712  0.60165453
   0.38226525  0.40063659  0.08357550
   0.38274738  0.40249818  0.58811574
   0.38277624  0.90118973  0.08665178
   0.37998810  0.90207912  0.58219620
   0.88297773  0.39983303  0.08524920
   0.88492802  0.40057247  0.58611605
   0.88202871  0.89999315  0.08371629
   0.88247152  0.89932508  0.58618229
   0.12142083  0.10042740  0.41535600
   0.11540076  0.09965849  0.91176820
   0.11611562  0.59900295  0.41478852
   0.11724918  0.59990757  0.91451192
   0.62386935  0.09823782  0.41643117
   0.61710663  0.09930720  0.91619074
   0.61650153  0.60027303  0.41568647
   0.61686465  0.59986804  0.91464042
   0.32613219  0.19881627  0.07400964
   0.32967693  0.20481405  0.58693430
   0.32798797  0.69888654  0.07831283
   0.32673991  0.70129099  0.57852433
   0.82810744  0.19792617  0.07873592
   0.83608015  0.19898878  0.57954780
   0.82733037  0.69843238  0.07798079
   0.82736433  0.69758801  0.57835758
   0.17326771  0.30209613  0.42242552
   0.17155847  0.30181161  0.92054484
   0.16849951  0.79979903  0.42015366
   0.17205245  0.80109212  0.92260985
   0.67256924  0.30103755  0.42352229
   0.67201860  0.30117575  0.92273629
   0.67229245  0.80203122  0.42184136
   0.67079769  0.80149329  0.92066165
   0.32041031  0.08484629  0.19688185
   0.31977713  0.08438627  0.70006260
   0.32260903  0.58397740  0.19914926
   0.32324849  0.58675839  0.69958176
   0.82278291  0.08323762  0.19970768
   0.82300993  0.08351033  0.69935159
   0.82231665  0.58332271  0.19924881
   0.82199529  0.58251918  0.69957059
   0.17768669  0.41669566  0.30120994
   0.17726173  0.41715620  0.79997879
   0.17433962  0.91126121  0.29780411
   0.17712311  0.91565734  0.80114164
   0.67666829  0.41645881  0.30198699
   0.67823854  0.41638869  0.80207422
   0.68422725  0.91570231  0.29961831
   0.67638894  0.91610801  0.79945215
   0.01343505  0.07426682  0.42443501
   0.00803669  0.07384032  0.92185639
   0.00855266  0.57423649  0.42481162
   0.00992945  0.57575693  0.92489590
   0.52177160  0.06526225  0.43053998
   0.50960346  0.07321725  0.92614521
   0.50936683  0.57682273  0.42639259
   0.50903440  0.57516753  0.92399422
   0.49029460  0.42533248  0.07452725
   0.49054537  0.42470965  0.57847542
   0.49075147  0.92420850  0.07690003
   0.48846004  0.92505074  0.57413813
   0.99055313  0.42455625  0.07539350
   0.99199160  0.42827532  0.57533108
   0.98861607  0.92429470  0.07206779
   0.98986809  0.92310560  0.57617019
   0.35161302  0.16931501  0.16000536
   0.34512696  0.18066690  0.67863503
   0.35421675  0.67266827  0.16785979
   0.35353292  0.67732856  0.66998177
   0.85472199  0.17288421  0.16925553
   0.85966460  0.17268143  0.66958870
   0.85309806  0.67222270  0.16778359
   0.85428440  0.67095946  0.66779866
   0.14715988  0.32728383  0.33185228
   0.14528985  0.32820260  0.83098312
   0.13425540  0.82320642  0.32959314
   0.14446781  0.82790774  0.83338906
   0.64693591  0.32779458  0.33372026
   0.64568848  0.32787848  0.83345680
   0.64920862  0.82780355  0.33159505
   0.64447755  0.82637246  0.82992414
   0.38417914  0.16164850  0.00448051
   0.39746212  0.16929954  0.53045857
   0.38567607  0.66017311  0.00837359
   0.38430187  0.66122746  0.50899533
   0.88479711  0.15800865  0.00823376
   0.89375980  0.15854413  0.51023461
   0.88431987  0.65849010  0.00800705
   0.88434402  0.65879519  0.50791157
   0.11465608  0.34163448  0.49116505
   0.11533464  0.34121369  0.99167276
   0.11306396  0.83742237  0.49271626
   0.11286861  0.83673427  0.99141023
   0.61620431  0.34235258  0.49364050
   0.61570774  0.34095374  0.99350248
   0.61464457  0.84163527  0.49120767
   0.61340159  0.84124983  0.99042448
   0.37431871  0.00448885  0.15417606
   0.37150268  0.00654624  0.64894244
   0.37386049  0.50386037  0.15225279
   0.37679577  0.50902489  0.65368874
   0.87413754  0.00321116  0.15320105
   0.87426360  0.00216984  0.65587301
   0.87386571  0.50298202  0.15356408
   0.87388315  0.50205845  0.65538090
   0.12451039  0.49541479  0.34653566
   0.12469284  0.49634255  0.84532169
   0.12955873  0.99761135  0.34651111
   0.12545407  0.99683108  0.84405362
   0.62513361  0.49685706  0.34734572
   0.62656675  0.49705294  0.84672123
   0.63942798  0.00125911  0.34396966
   0.62580068  0.99651650  0.84676794
   0.36881604  0.14741728  0.31077184
   0.37299253  0.13321721  0.81534224
   0.37284815  0.63610438  0.31503194
   0.37297843  0.63853827  0.81584467
   0.87348816  0.13534782  0.31579210
   0.87130765  0.13680750  0.81575912
   0.87323826  0.63642749  0.31533666
   0.87234910  0.63627523  0.81578761
   0.12780546  0.36401425  0.18493852
   0.12769323  0.36479191  0.68396216
   0.11726112  0.85911599  0.18151342
   0.12672090  0.86048239  0.68491021
   0.62553439  0.36343909  0.18574826
   0.62942849  0.36391304  0.68619473
   0.63240594  0.86130505  0.18311931
   0.62582731  0.86462044  0.68351082
   0.36246350  0.32106005  0.12567279
   0.35996210  0.32738263  0.63466495
   0.36358902  0.82071276  0.12824057
   0.36039916  0.82305662  0.62594802
   0.86432420  0.32008386  0.12783280
   0.87263198  0.32136487  0.62966244
   0.86336884  0.82031060  0.12626733
   0.86361887  0.81959342  0.62880862
   0.13759366  0.18029306  0.37246827
   0.13365278  0.17947303  0.86921604
   0.13458696  0.67763933  0.37135336
   0.13695323  0.67891077  0.87135974
   0.63641441  0.17957433  0.37415499
   0.63545240  0.17921517  0.87396402
   0.63574238  0.67972992  0.37290104
   0.63530068  0.67946450  0.87192405
   0.29788045  0.46961107  0.34484647
   0.29760642  0.46949649  0.84365467
   0.29261431  0.95032661  0.33428538
   0.29769690  0.96610066  0.84471847
   0.79708733  0.46815608  0.34356441
   0.79885591  0.46769385  0.84529084
   0.80517283  0.96393442  0.34195804
   0.79694066  0.96708383  0.84247713
   0.19966724  0.02871025  0.15074857
   0.19968339  0.02951540  0.65804158
   0.20206605  0.53223798  0.15621437
   0.20296625  0.53348097  0.65612121
   0.70231728  0.03175579  0.15650089
   0.70248220  0.03272161  0.65513975
   0.70193268  0.53166584  0.15724273
   0.70161912  0.53194455  0.65722185
   0.29525815  0.35135733  0.48006346
   0.29412371  0.34944332  0.97572819
   0.29107891  0.84907562  0.47471569
   0.29442313  0.84961775  0.97857824
   0.79542897  0.34873202  0.47932275
   0.79462463  0.34857646  0.97785395
   0.79450300  0.84891712  0.47887589
   0.79300420  0.84960147  0.97668247
   0.20368240  0.15224115  0.01896043
   0.20786646  0.15356106  0.52359126
   0.20564280  0.65035305  0.02175904
   0.20428559  0.65055268  0.52240127
   0.70572459  0.15000807  0.02338754
   0.71554668  0.15264232  0.52255796
   0.70481861  0.65084667  0.02226858
   0.70501059  0.65041714  0.52300752
   0.39301760  0.08995093  0.39942431

 position of ions in cartesian coordinates  (Angst):
   3.58302885  2.55484271  4.98844314
   1.61286761 -1.00637555 11.85969013
   1.73363502 10.31145684  4.94794103
  -0.18883881  6.50388810 11.88792556
  10.92721684  2.63241768  4.98485808
   8.94463772 -1.00769114 11.83955605
   9.20535113 10.18006769  4.97506977
   7.14936522  6.51024885 11.84913603
  -0.00700451  1.19851570  1.91462133
  -1.97025736 -2.42430488  8.76429372
  -1.87024987  8.75761459  1.90662886
  -3.84833247  5.09288226  8.78251035
   7.17975816  1.17032940  1.96735665
   5.27051500 -2.36935724  8.65021756
   5.45780292  8.74596439  1.91097188
   3.45527658  5.07090701  8.77202234
   1.86721057 -5.26408806 12.33358941
   2.02770565  5.95089216  5.47531312
   0.05140660  2.30245013 12.33789597
  11.23375664 -1.60882099  5.46026673
   9.16901077 -5.23988707 12.33122401
   9.35882577  5.93350285  5.45943908
   7.38193280  2.27970009 12.34587787
  -0.29597085  5.45244638  1.41859380
  -2.27694625  1.82455652  8.29020486
  -2.12368590 12.94563454  1.40329263
  -4.09699770  9.27245642  8.30414928
   7.01433704  5.44024423  1.42974369
   5.03289855  1.78092016  8.31306091
   5.23267896 12.95895641  1.42150939
   3.21785116  9.34855994  8.27739831
   3.82573274  5.41392326  1.14980882
   1.82367959  1.75774114  8.09113541
   2.01815554 12.91805620  1.19213142
   0.00739504  9.31294353  8.00969588
  11.15771371  5.38961918  1.17283509
   9.19579045  1.74338705  8.06362410
   9.34845478 12.92149886  1.15174579
   7.36316898  9.24242555  8.06453551
  -0.23128460 -1.52286461  5.71435420
  -2.28686606 -5.15924913 12.54385731
  -2.10248844  5.97813907  5.70654689
  -4.07243417  2.34274030 12.58160461
   7.13349777 -1.56363934  5.72914610
   5.04713021 -5.19682485 12.60470133
   5.22031816  5.99067984  5.71890067
   3.24685578  2.34120758 12.58337245
   3.76821662  2.44909079  1.01820442
   1.76285918 -1.20612063  8.07488146
   1.97721127  9.93700397  1.07740654
  -0.03496567  6.32059338  7.95917939
  11.10689464  2.40119520  1.08322723
   9.23225767 -1.23977616  7.97325996
   9.29582164  9.93259964  1.07283832
   7.31347253  6.26613082  7.95688522
  -0.22611023  1.45791696  5.81161463
  -2.22705532 -2.18364948 12.66460393
  -2.07953928  8.95824452  5.78035897
  -4.02628448  5.30873177 12.69301374
   7.08840770  1.43399084  5.82670371
   5.09856984 -2.20921269 12.69475329
   5.28658271  8.97948519  5.80357791
   3.28691071  5.32898992 12.66621092
   3.60722286 -0.16184333  2.70864653
   1.60258713 -3.84300743  9.63126959
   1.83270396  7.32681344  2.73984097
  -0.15405308  3.71445091  9.62465440
  10.96185281 -0.20666660  2.74752354
   8.98121740 -3.85098684  9.62148769
   9.15567429  7.31624233  2.74121062
   7.16819082  3.65078932  9.62450060
  -0.09304701  4.06622052  4.14396396
  -2.08043791  0.43111445 11.00588924
  -1.90985520 11.52765348  4.09710738
  -3.88254754  7.91836440 11.02188731
   7.21509314  4.05698510  4.15465437
   5.25361200  0.40427289 11.03471756
   5.53709958 11.58118497  4.12206673
   3.43706954  7.93747762 10.99864384
  -1.75514861 -1.98252496  5.83926061
  -3.80686003 -5.62112977 12.68264781
  -3.62892602  5.53254768  5.84444198
  -5.59895840  1.90377347 12.72446464
   5.70048040 -2.16250136  5.92325113
   3.52660779 -5.66181576 12.74165222
   3.69270360  5.55989153  5.86619255
   1.71892100  1.90149496 12.71205959
   5.35538823  5.85133520  1.02532554
   3.36124352  2.16211921  7.95850653
   3.55585081 13.33538691  1.05796958
   1.54581538  9.71719786  7.89883520
  12.68382485  5.83333798  1.03724314
  10.70735949  2.23869467  7.91524755
  10.86872467 13.37196839  0.99148894
   8.89067629  9.67311149  7.92679174
   3.90648256  1.37754901  2.20130995
   1.71224202 -2.23881323  9.33647500
   2.10051659  8.88889585  2.30936898
   0.08089880  5.29245488  9.21742576
  11.22775469  1.36367244  2.32857118
   9.31518233 -2.29283050  9.21201803
   9.41132539  8.88275247  2.30832065
   7.44880344  5.21262667  9.18739110
  -0.33985860  2.49802281  4.56553286
  -2.35150771 -1.13283646 11.43243829
  -2.30612711  9.97148767  4.53445214
  -4.17289993  6.36344033 11.46553858
   6.97289798  2.49206272  4.59123202
   4.97097333 -1.15577289 11.46647048
   5.21373459 10.02599465  4.56199391
   3.17181500  6.36565606 11.41786918
   5.02845249  2.39792010  0.06164167
   3.10800525 -1.32774846  7.29790375
   3.23938438  9.86558659  0.11520160
   1.22859406  6.22587946  7.00261838
  12.36101109  2.31578291  0.11327787
  10.49805762 -1.34179670  7.01966814
  10.55232282  9.84295641  0.11015883
   8.56756422  6.19722010  6.98770837
  -1.50002340  1.55049871  6.75731431
  -3.47497394 -2.11055685 13.64316234
  -3.31519657  8.99411477  6.77865542
  -5.29478940  5.34228387 13.63955054
   5.83553929  1.54322053  6.79137093
   3.84945768 -2.12782640 13.66833518
   4.02406486  9.06847810  6.75790068
   2.02595857  5.41738027 13.62598891
   4.85592780 -1.05830316  2.12111196
   2.84363981 -4.64017204  8.92797248
   3.05824900  6.46456915  2.09465220
   1.09256001  2.88071943  8.99327073
  12.18703611 -1.07039563  2.10769807
  10.19763656 -4.75658537  9.02332131
  10.38157597  6.44178674  2.11269263
   8.39355493  2.76361184  9.01655096
  -1.33552341  4.91891512  4.76754270
  -3.31576630  1.29070883 11.62970435
  -3.07023841 12.47040178  4.76720499
  -5.10220288  8.82559280 11.61225865
   5.99048863  4.93468665  4.77868736
   4.02886544  1.29117116 11.64895894
   7.99831553 -2.49274819  4.73224045
   2.21852666  8.80104261 11.64960146
   3.63902665 -0.05262070  4.27551391
   1.74882807 -3.95053507 11.21725526
   1.92107582  7.26444359  4.33412317
  -0.07339983  3.64408541 11.22416763
  11.05631362 -0.27076182  4.34458122
   9.03484895 -3.89959356 11.22299062
   9.24970900  7.26707694  4.33831546
   7.25104848  3.61047368 11.22338266
  -0.17263582  4.12309240  2.54433349
  -2.15759840  0.49089406  9.40976412
  -2.09674300 11.59272838  2.49721194
  -3.96094671  7.93744984  9.42280720
   7.11824062  4.10853116  2.55547368
   5.18742009  0.46137657  9.44047918
   5.43617065 11.61391801  2.51930537
   3.34190243  8.00989021  9.40355477
   3.65516315  3.90996996  1.72897185
   1.57566356  0.28835771  8.73154657
   1.86185046 11.40427657  1.76429862
  -0.16861861  7.80523946  8.61162155
  11.00265792  3.87951892  1.75868871
   9.12810404  0.23439967  8.66272353
   9.19319551 11.41263813  1.73715139
   7.20496342  7.73227658  8.65097682
  -0.11178516 -0.00879202  5.12431655
  -2.13805282 -3.64839549 11.95843634
  -1.94271435  7.47772490  5.10897791
  -3.89704431  3.84577534 11.98792875
   7.19212364 -0.03191576  5.14752195
   5.19568874 -3.68694269 12.02375768
   5.38583203  7.49785906  5.13027038
   3.39980187  3.84998092 11.99569240
   1.30409082  4.54325045  4.74430335
  -0.67917355  0.89920918 11.60676994
  -0.46255127 11.84867488  4.59900669
  -2.47070128  8.35865845 11.62140539
   8.62809091  4.53073409  4.72666510
   6.66442220  0.86015625 11.62927991
   6.96726661 11.99726339  4.70456510
   4.84886463  8.38980826 11.59056975
   2.22354623 -0.66906906  2.07395749
   0.20754611 -4.36123731  9.05315593
   0.42342947  6.86234310  2.14915451
  -1.55188161  3.23069262  9.02673595
   9.55386306 -0.66527835  2.15309638
   7.57381015 -4.29183761  9.01323336
   7.74474595  6.84623099  2.16330242
   5.75483867  3.19955316  9.04187833
   1.15494287  1.77776119  6.60458162
  -0.82197030 -1.87038369 13.42380137
  -0.67770527  9.30078044  6.53100849
  -2.63038535  5.62970677 13.46301158
   8.49513194  1.74369415  6.59439118
   6.50534507 -1.89894069 13.45304697
   6.68181054  9.26801926  6.58824337
   4.68170014  5.64330494 13.43693007
   2.36048528  2.15073289  0.26085238
   0.41425897 -1.51425564  7.20342515
   0.58403728  9.62018554  0.29935495
  -1.42350692  5.96747680  7.18705362
   9.70616823  2.08482813  0.32175931
   7.85947966 -1.52052518  7.18920940
   7.89345343  9.62388729  0.30636501
   5.91048799  5.96101189  7.19539422
   3.84872900 -1.56406081  5.49517037



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


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

 maximum and minimum number of plane-waves per node :      3405     3396

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


 real space projection operators:
  total allocation   :      20737.83 KBytes
  max/ min on nodes  :       1243.95        468.91


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

 real space projection operators:
  total allocation   :      11346.61 KBytes
  max/ min on nodes  :        737.16        156.52

 Maximum index for augmentation-charges in exchange          251
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   126466. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      25737. kBytes
   fftplans  :       3797. kBytes
   grid      :       9406. kBytes
   one-center:        279. kBytes
   HF        :        259. kBytes
   wavefun   :      56988. kBytes

     INWAV:  cpu time      7.0937: real time     18.5185
 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          453
 Maximum index for augmentation-charges          795 (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      0.0136: real time      0.0138


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




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


    POTLOK:  cpu time      0.1814: real time      0.1826
    SETDIJ:  cpu time      2.6983: real time      2.7120
    TRIAL :  cpu time    260.9797: real time    262.3689
    CORREC:  cpu time    266.5682: real time    267.8716
    CHARGE:  cpu time      0.1715: real time      0.1723
    --------------------------------------------
      LOOP:  cpu time    530.6028: real time    533.3350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2093499E+04  (-0.3469021E-04)
 number of electron    1126.0000061 magnetization       3.9999998
 augmentation part      142.3298701 magnetization       2.8714631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.69823462
  -Hartree energ DENC   =    -27092.48393022
  -exchange      EXHF   =      4808.53278588
  -V(xc)+E(xc)   XCENC  =      1971.02166584
  PAW double counting   =    319227.76800948  -318350.15647914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.26046158
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49892526 eV

  energy without entropy =    -2093.49892526  energy(sigma->0) =    -2093.49892526
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.5926: real time      4.6431
    SETDIJ:  cpu time      2.5181: real time      2.9768
    TRIAL :  cpu time    296.9034: real time    304.4005
    CORREC:  cpu time    322.4846: real time    329.7475
    CHARGE:  cpu time      1.0113: real time      1.3311
    --------------------------------------------
      LOOP:  cpu time    627.5238: real time    643.1142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3483345E-04  (-0.1472296E-04)
 number of electron    1126.0000061 magnetization       3.9999998
 augmentation part      142.3298497 magnetization       2.8714302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.69823462
  -Hartree energ DENC   =    -27092.48538096
  -exchange      EXHF   =      4808.53249514
  -V(xc)+E(xc)   XCENC  =      1971.02153265
  PAW double counting   =    319227.51441683  -318349.90375209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.25775614
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49896009 eV

  energy without entropy =    -2093.49896009  energy(sigma->0) =    -2093.49896009
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1834: real time      0.1843
    SETDIJ:  cpu time      2.6961: real time      2.7064
    TRIAL :  cpu time    264.6634: real time    265.8897
    CORREC:  cpu time    272.1437: real time    273.4401
    CHARGE:  cpu time      0.1723: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time    539.9236: real time    542.4597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1472195E-04  (-0.2639606E-05)
 number of electron    1126.0000061 magnetization       3.9999998
 augmentation part      142.3298557 magnetization       2.8714299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.69823462
  -Hartree energ DENC   =    -27092.48578794
  -exchange      EXHF   =      4808.53270287
  -V(xc)+E(xc)   XCENC  =      1971.02162222
  PAW double counting   =    319228.10141871  -318350.48977013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.25864503
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49897482 eV

  energy without entropy =    -2093.49897482  energy(sigma->0) =    -2093.49897482
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.6205: real time      4.6432
    SETDIJ:  cpu time      2.8422: real time      2.9587
    TRIAL :  cpu time    304.9957: real time    310.6164
    CORREC:  cpu time    262.5532: real time    263.8918
    CHARGE:  cpu time      0.1667: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time    575.1913: real time    582.2920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2640009E-05  (-0.5451288E-06)
 number of electron    1126.0000061 magnetization       3.9999998
 augmentation part      142.3298646 magnetization       2.8714350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.69823462
  -Hartree energ DENC   =    -27092.48551144
  -exchange      EXHF   =      4808.53271100
  -V(xc)+E(xc)   XCENC  =      1971.02162717
  PAW double counting   =    319228.34982482  -318350.73826658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.25884689
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49897746 eV

  energy without entropy =    -2093.49897746  energy(sigma->0) =    -2093.49897746
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1792: real time      0.1802
    SETDIJ:  cpu time      2.6956: real time      2.7062
    TRIAL :  cpu time    261.4970: real time    262.7203
    CORREC:  cpu time    264.1564: real time    265.3933
    EDDIAG:  cpu time    260.3745: real time    261.5973
    CHARGE:  cpu time      0.1681: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time    789.0720: real time    792.7787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5458605E-06  (-0.1570122E-06)
 number of electron    1126.0000061 magnetization       3.9999998
 augmentation part      142.3298597 magnetization       2.8714337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.69823462
  -Hartree energ DENC   =    -27092.48553660
  -exchange      EXHF   =      4808.53272346
  -V(xc)+E(xc)   XCENC  =      1971.02161497
  PAW double counting   =    319228.36114433  -318350.74982468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.25854622
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49897800 eV

  energy without entropy =    -2093.49897800  energy(sigma->0) =    -2093.49897800
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9756


 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  -5.0355       2  -5.2465       3  -4.7009       4  -5.3190       5  -5.3593
       6  -5.3621       7  -5.2073       8  -5.3647       9  -5.3332      10  -5.2383
      11  -5.2834      12  -5.3393      13  -5.3458      14  -4.7277      15  -5.3490
      16  -5.3454      17 -70.7491      18 -70.8641      19 -70.9326      20 -70.8026
      21 -70.9009      22 -70.9053      23 -70.9032      24 -70.9332      25 -70.9031
      26 -70.7009      27 -70.8013      28 -70.9175      29 -70.8024      30 -70.9143
      31 -70.8566      32 -82.1231      33 -82.0205      34 -82.0562      35 -82.0583
      36 -82.1778      37 -82.1275      38 -82.1183      39 -82.0791      40 -81.8739
      41 -82.1350      42 -82.1100      43 -82.1412      44 -81.3994      45 -82.1355
      46 -82.1302      47 -82.1696      48 -81.9135      49 -81.4330      50 -82.1049
      51 -82.1250      52 -82.1558      53 -81.9496      54 -82.1460      55 -82.1400
      56 -82.0506      57 -82.1685      58 -81.9820      59 -82.0961      60 -82.0045
      61 -82.1190      62 -82.0701      63 -82.1622      64 -81.1483      65 -81.6009
      66 -81.7565      67 -81.8032      68 -81.7872      69 -81.7440      70 -81.8288
      71 -81.8022      72 -81.7689      73 -81.7883      74 -81.0916      75 -81.8101
      76 -81.7891      77 -81.7672      78 -81.6436      79 -81.7983      80 -63.3457
      81 -63.5737      82 -63.5643      83 -63.5838      84 -62.2068      85 -63.5654
      86 -63.5301      87 -63.5931      88 -63.5798      89 -63.4602      90 -63.5305
      91 -63.4114      92 -63.5955      93 -63.5676      94 -63.4976      95 -63.4992
      96 -64.0260      97 -64.0638      98 -64.3418      99 -64.3945     100 -64.3943
     101 -64.3099     102 -64.4098     103 -64.4155     104 -64.3415     105 -64.3980
     106 -64.0830     107 -64.3981     108 -64.3266     109 -64.3545     110 -64.3119
     111 -64.4147     112 -63.3667     113 -62.2044     114 -63.4776     115 -63.4523
     116 -63.4992     117 -63.3847     118 -63.4759     119 -63.4975     120 -63.4373
     121 -63.5143     122 -63.3723     123 -63.3886     124 -63.3423     125 -63.4626
     126 -63.3616     127 -63.4955     128 -64.0147     129 -64.1519     130 -64.2680
     131 -64.2300     132 -64.2628     133 -64.2244     134 -64.3167     135 -64.2908
     136 -64.2722     137 -64.2850     138 -63.9303     139 -64.3065     140 -64.2645
     141 -64.2893     142 -63.9219     143 -64.2730     144 -62.0266     145 -63.0985
     146 -63.1735     147 -63.2915     148 -63.2297     149 -63.2202     150 -63.2651
     151 -63.2708     152 -63.2590     153 -63.2439     154 -62.9265     155 -63.2502
     156 -63.2473     157 -63.1584     158 -63.1970     159 -63.2182     160 -64.2087
     161 -64.0125     162 -64.2051     163 -64.2031     164 -64.3100     165 -64.2266
     166 -64.2661     167 -64.2687     168 -64.1224     169 -64.2964     170 -64.1978
     171 -64.2791     172 -63.9680     173 -64.2535     174 -64.2472     175 -64.3185
     176 -63.1971     177 -63.2531     178 -61.9120     179 -63.2658     180 -63.2433
     181 -63.2454     182 -63.1384     183 -63.2511     184 -62.9671     185 -63.1401
     186 -63.2342     187 -63.2663     188 -63.2236     189 -63.1568     190 -63.2628
     191 -63.2046     192 -64.2595     193 -64.3882     194 -64.1960     195 -64.3304
     196 -64.3089     197 -64.3674     198 -64.2901     199 -64.3717     200 -64.3098
     201 -64.0565     202 -64.3656     203 -64.3402     204 -64.3544     205 -63.9976
     206 -64.3792     207 -64.3627     208 -36.5498



 E-fermi :   2.3212     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2962481027

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7820      1.00000
      3     -23.7375      1.00000
      4     -23.6815      1.00000
      5     -23.6707      1.00000
      6     -23.6450      1.00000
      7     -23.5532      1.00000
      8     -23.5022      1.00000
      9     -23.4011      1.00000
     10     -23.3697      1.00000
     11     -23.3397      1.00000
     12     -23.3119      1.00000
     13     -23.2925      1.00000
     14     -23.2591      1.00000
     15     -23.2329      1.00000
     16     -23.2158      1.00000
     17     -23.1042      1.00000
     18     -23.0721      1.00000
     19     -23.0512      1.00000
     20     -23.0375      1.00000
     21     -23.0272      1.00000
     22     -23.0087      1.00000
     23     -23.0001      1.00000
     24     -22.9738      1.00000
     25     -22.9217      1.00000
     26     -22.8896      1.00000
     27     -22.8769      1.00000
     28     -22.8700      1.00000
     29     -22.6586      1.00000
     30     -22.6078      1.00000
     31     -22.5787      1.00000
     32     -22.5190      1.00000
     33     -22.4802      1.00000
     34     -22.4269      1.00000
     35     -22.4087      1.00000
     36     -22.3730      1.00000
     37     -22.3617      1.00000
     38     -22.3302      1.00000
     39     -22.3047      1.00000
     40     -22.2956      1.00000
     41     -22.2828      1.00000
     42     -22.2711      1.00000
     43     -22.2315      1.00000
     44     -22.1969      1.00000
     45     -21.9340      1.00000
     46     -21.9298      1.00000
     47     -21.9294      1.00000
     48     -21.9182      1.00000
     49     -21.9132      1.00000
     50     -21.9121      1.00000
     51     -21.8964      1.00000
     52     -21.8954      1.00000
     53     -21.8928      1.00000
     54     -21.8913      1.00000
     55     -21.8734      1.00000
     56     -21.8713      1.00000
     57     -21.8508      1.00000
     58     -21.8180      1.00000
     59     -21.7748      1.00000
     60     -21.7597      1.00000
     61     -21.7380      1.00000
     62     -21.7252      1.00000
     63     -21.7077      1.00000
     64     -21.6912      1.00000
     65     -21.6315      1.00000
     66     -21.5859      1.00000
     67     -21.5682      1.00000
     68     -21.5604      1.00000
     69     -21.5442      1.00000
     70     -21.4858      1.00000
     71     -21.4713      1.00000
     72     -21.4647      1.00000
     73     -21.4551      1.00000
     74     -21.4419      1.00000
     75     -21.4309      1.00000
     76     -21.4107      1.00000
     77     -21.3843      1.00000
     78     -21.3692      1.00000
     79     -21.3500      1.00000
     80     -21.3058      1.00000
     81     -21.2550      1.00000
     82     -21.2171      1.00000
     83     -21.1929      1.00000
     84     -21.1628      1.00000
     85     -21.1430      1.00000
     86     -21.1385      1.00000
     87     -21.1302      1.00000
     88     -21.1082      1.00000
     89     -21.1036      1.00000
     90     -21.0943      1.00000
     91     -21.0874      1.00000
     92     -21.0765      1.00000
     93     -21.0702      1.00000
     94     -21.0576      1.00000
     95     -21.0491      1.00000
     96     -21.0447      1.00000
     97     -21.0375      1.00000
     98     -21.0261      1.00000
     99     -21.0199      1.00000
    100     -21.0162      1.00000
    101     -21.0077      1.00000
    102     -20.9859      1.00000
    103     -20.9819      1.00000
    104     -20.9798      1.00000
    105     -20.9608      1.00000
    106     -20.9534      1.00000
    107     -20.9346      1.00000
    108     -20.9080      1.00000
    109     -20.8531      1.00000
    110     -20.8472      1.00000
    111     -20.8193      1.00000
    112     -20.8178      1.00000
    113     -20.8036      1.00000
    114     -20.7987      1.00000
    115     -20.7878      1.00000
    116     -20.7421      1.00000
    117     -20.6863      1.00000
    118     -20.6734      1.00000
    119     -20.6429      1.00000
    120     -20.6334      1.00000
    121     -20.6214      1.00000
    122     -20.6204      1.00000
    123     -20.6146      1.00000
    124     -20.6045      1.00000
    125     -20.0047      1.00000
    126     -19.8956      1.00000
    127     -19.7301      1.00000
    128     -19.5807      1.00000
    129     -13.6466      1.00000
    130     -13.6412      1.00000
    131     -13.6375      1.00000
    132     -13.6267      1.00000
    133     -13.6233      1.00000
    134     -13.6225      1.00000
    135     -13.6188      1.00000
    136     -13.6164      1.00000
    137     -13.6129      1.00000
    138     -13.6118      1.00000
    139     -13.6101      1.00000
    140     -13.6030      1.00000
    141     -13.6005      1.00000
    142     -13.5981      1.00000
    143     -13.5929      1.00000
    144     -13.5894      1.00000
    145     -13.5819      1.00000
    146     -13.5750      1.00000
    147     -13.5725      1.00000
    148     -13.5677      1.00000
    149     -13.5648      1.00000
    150     -13.5646      1.00000
    151     -13.5540      1.00000
    152     -13.5487      1.00000
    153     -13.5486      1.00000
    154     -13.5429      1.00000
    155     -13.5363      1.00000
    156     -13.5337      1.00000
    157     -13.5307      1.00000
    158     -13.5285      1.00000
    159     -13.5203      1.00000
    160     -13.4983      1.00000
    161     -13.4956      1.00000
    162     -13.4864      1.00000
    163     -13.4844      1.00000
    164     -13.4645      1.00000
    165     -13.4614      1.00000
    166     -13.4434      1.00000
    167     -13.4130      1.00000
    168     -13.3309      1.00000
    169     -13.3124      1.00000
    170     -13.2195      1.00000
    171     -13.0359      1.00000
    172     -13.0106      1.00000
    173     -12.9890      1.00000
    174     -12.9863      1.00000
    175     -12.9508      1.00000
    176     -12.9057      1.00000
    177     -11.5981      1.00000
    178     -11.4490      1.00000
    179     -11.4222      1.00000
    180     -11.3084      1.00000
    181     -11.0277      1.00000
    182     -10.9176      1.00000
    183     -10.8882      1.00000
    184     -10.8256      1.00000
    185     -10.7846      1.00000
    186     -10.7797      1.00000
    187     -10.7251      1.00000
    188     -10.6890      1.00000
    189     -10.6186      1.00000
    190     -10.5929      1.00000
    191     -10.5798      1.00000
    192     -10.4526      1.00000
    193     -10.2027      1.00000
    194     -10.1369      1.00000
    195     -10.0961      1.00000
    196     -10.0706      1.00000
    197     -10.0076      1.00000
    198      -9.9861      1.00000
    199      -9.9540      1.00000
    200      -9.8984      1.00000
    201      -9.8683      1.00000
    202      -9.8272      1.00000
    203      -9.7773      1.00000
    204      -9.7175      1.00000
    205      -9.2610      1.00000
    206      -9.0906      1.00000
    207      -8.9771      1.00000
    208      -8.9737      1.00000
    209      -8.9415      1.00000
    210      -8.9054      1.00000
    211      -8.8728      1.00000
    212      -8.8368      1.00000
    213      -8.8027      1.00000
    214      -8.7737      1.00000
    215      -8.7252      1.00000
    216      -8.6680      1.00000
    217      -8.5822      1.00000
    218      -8.4865      1.00000
    219      -8.4144      1.00000
    220      -8.3906      1.00000
    221      -8.2250      1.00000
    222      -8.1680      1.00000
    223      -8.1205      1.00000
    224      -8.0658      1.00000
    225      -8.0389      1.00000
    226      -8.0302      1.00000
    227      -8.0126      1.00000
    228      -8.0087      1.00000
    229      -7.9806      1.00000
    230      -7.9609      1.00000
    231      -7.9472      1.00000
    232      -7.9266      1.00000
    233      -7.8883      1.00000
    234      -7.8804      1.00000
    235      -7.8649      1.00000
    236      -7.8542      1.00000
    237      -7.8290      1.00000
    238      -7.8056      1.00000
    239      -7.7684      1.00000
    240      -7.7478      1.00000
    241      -7.7230      1.00000
    242      -7.7126      1.00000
    243      -7.6503      1.00000
    244      -7.6133      1.00000
    245      -7.6039      1.00000
    246      -7.5647      1.00000
    247      -7.5401      1.00000
    248      -7.5071      1.00000
    249      -7.4896      1.00000
    250      -7.4720      1.00000
    251      -7.4536      1.00000
    252      -7.3894      1.00000
    253      -7.3355      1.00000
    254      -7.3078      1.00000
    255      -7.2933      1.00000
    256      -6.9029      1.00000
    257      -6.8977      1.00000
    258      -6.8743      1.00000
    259      -6.8589      1.00000
    260      -6.8485      1.00000
    261      -6.8382      1.00000
    262      -6.8132      1.00000
    263      -6.8024      1.00000
    264      -6.7840      1.00000
    265      -6.7624      1.00000
    266      -6.7118      1.00000
    267      -6.7021      1.00000
    268      -6.6702      1.00000
    269      -6.6631      1.00000
    270      -6.6523      1.00000
    271      -6.6369      1.00000
    272      -6.6099      1.00000
    273      -6.5879      1.00000
    274      -6.5600      1.00000
    275      -6.5138      1.00000
    276      -6.4979      1.00000
    277      -6.4823      1.00000
    278      -6.4620      1.00000
    279      -6.4509      1.00000
    280      -6.4301      1.00000
    281      -6.4152      1.00000
    282      -6.4003      1.00000
    283      -6.3848      1.00000
    284      -6.3519      1.00000
    285      -6.3329      1.00000
    286      -6.3291      1.00000
    287      -6.3104      1.00000
    288      -6.3020      1.00000
    289      -6.2676      1.00000
    290      -6.2311      1.00000
    291      -6.2218      1.00000
    292      -6.2119      1.00000
    293      -6.1957      1.00000
    294      -6.1791      1.00000
    295      -6.1592      1.00000
    296      -6.1461      1.00000
    297      -6.1330      1.00000
    298      -6.0889      1.00000
    299      -6.0736      1.00000
    300      -6.0566      1.00000
    301      -6.0132      1.00000
    302      -5.9472      1.00000
    303      -5.9184      1.00000
    304      -5.9080      1.00000
    305      -5.8481      1.00000
    306      -5.8350      1.00000
    307      -5.7961      1.00000
    308      -5.7529      1.00000
    309      -5.7099      1.00000
    310      -5.6669      1.00000
    311      -5.6354      1.00000
    312      -5.5722      1.00000
    313      -5.5399      1.00000
    314      -5.5285      1.00000
    315      -5.4995      1.00000
    316      -5.4820      1.00000
    317      -5.4560      1.00000
    318      -5.4328      1.00000
    319      -5.4191      1.00000
    320      -5.4078      1.00000
    321      -5.3814      1.00000
    322      -5.3644      1.00000
    323      -5.3299      1.00000
    324      -5.3223      1.00000
    325      -5.2666      1.00000
    326      -5.2519      1.00000
    327      -5.2232      1.00000
    328      -5.1946      1.00000
    329      -5.1778      1.00000
    330      -5.1416      1.00000
    331      -5.1188      1.00000
    332      -5.0746      1.00000
    333      -5.0659      1.00000
    334      -5.0577      1.00000
    335      -5.0369      1.00000
    336      -5.0214      1.00000
    337      -5.0096      1.00000
    338      -4.9918      1.00000
    339      -4.9762      1.00000
    340      -4.9562      1.00000
    341      -4.9353      1.00000
    342      -4.9178      1.00000
    343      -4.9115      1.00000
    344      -4.8780      1.00000
    345      -4.8667      1.00000
    346      -4.8630      1.00000
    347      -4.8479      1.00000
    348      -4.8325      1.00000
    349      -4.8197      1.00000
    350      -4.8120      1.00000
    351      -4.7915      1.00000
    352      -4.7843      1.00000
    353      -4.7650      1.00000
    354      -4.7535      1.00000
    355      -4.7396      1.00000
    356      -4.7199      1.00000
    357      -4.7156      1.00000
    358      -4.6897      1.00000
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    360      -4.6700      1.00000
    361      -4.6453      1.00000
    362      -4.6301      1.00000
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    365      -4.5934      1.00000
    366      -4.5776      1.00000
    367      -4.5724      1.00000
    368      -4.5346      1.00000
    369      -4.5263      1.00000
    370      -4.5141      1.00000
    371      -4.5056      1.00000
    372      -4.5013      1.00000
    373      -4.4883      1.00000
    374      -4.4850      1.00000
    375      -4.4798      1.00000
    376      -4.4651      1.00000
    377      -4.4606      1.00000
    378      -4.4474      1.00000
    379      -4.4283      1.00000
    380      -4.4188      1.00000
    381      -4.4145      1.00000
    382      -4.3955      1.00000
    383      -4.3687      1.00000
    384      -4.3449      1.00000
    385      -4.3379      1.00000
    386      -4.3276      1.00000
    387      -4.2972      1.00000
    388      -4.2801      1.00000
    389      -4.2703      1.00000
    390      -4.2510      1.00000
    391      -4.2289      1.00000
    392      -4.2258      1.00000
    393      -4.2144      1.00000
    394      -4.2102      1.00000
    395      -4.2021      1.00000
    396      -4.1716      1.00000
    397      -4.1551      1.00000
    398      -4.1401      1.00000
    399      -4.1239      1.00000
    400      -4.1044      1.00000
    401      -4.0804      1.00000
    402      -4.0680      1.00000
    403      -4.0391      1.00000
    404      -4.0076      1.00000
    405      -3.9986      1.00000
    406      -3.9935      1.00000
    407      -3.9703      1.00000
    408      -3.9583      1.00000
    409      -3.9419      1.00000
    410      -3.9280      1.00000
    411      -3.9194      1.00000
    412      -3.9031      1.00000
    413      -3.8775      1.00000
    414      -3.8581      1.00000
    415      -3.8486      1.00000
    416      -3.8307      1.00000
    417      -3.8033      1.00000
    418      -3.7941      1.00000
    419      -3.7729      1.00000
    420      -3.7451      1.00000
    421      -3.7333      1.00000
    422      -3.7189      1.00000
    423      -3.7105      1.00000
    424      -3.6887      1.00000
    425      -3.6828      1.00000
    426      -3.6664      1.00000
    427      -3.6537      1.00000
    428      -3.6436      1.00000
    429      -3.6274      1.00000
    430      -3.6228      1.00000
    431      -3.6130      1.00000
    432      -3.5884      1.00000
    433      -3.5833      1.00000
    434      -3.5712      1.00000
    435      -3.5560      1.00000
    436      -3.5504      1.00000
    437      -3.5386      1.00000
    438      -3.5336      1.00000
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    440      -3.5038      1.00000
    441      -3.5022      1.00000
    442      -3.4835      1.00000
    443      -3.4766      1.00000
    444      -3.4563      1.00000
    445      -3.4408      1.00000
    446      -3.4379      1.00000
    447      -3.4212      1.00000
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    679      10.6680      0.00000
    680      10.6860      0.00000
 Fermi energy:         2.3212382947

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7819      1.00000
      3     -23.7374      1.00000
      4     -23.6812      1.00000
      5     -23.6707      1.00000
      6     -23.6450      1.00000
      7     -23.5527      1.00000
      8     -23.5015      1.00000
      9     -23.4010      1.00000
     10     -23.3696      1.00000
     11     -23.3397      1.00000
     12     -23.3116      1.00000
     13     -23.2921      1.00000
     14     -23.2589      1.00000
     15     -23.2324      1.00000
     16     -23.2146      1.00000
     17     -23.1042      1.00000
     18     -23.0721      1.00000
     19     -23.0512      1.00000
     20     -23.0375      1.00000
     21     -23.0270      1.00000
     22     -23.0076      1.00000
     23     -22.9999      1.00000
     24     -22.9736      1.00000
     25     -22.9205      1.00000
     26     -22.8885      1.00000
     27     -22.8748      1.00000
     28     -22.8675      1.00000
     29     -22.6585      1.00000
     30     -22.6072      1.00000
     31     -22.5785      1.00000
     32     -22.5181      1.00000
     33     -22.4801      1.00000
     34     -22.4268      1.00000
     35     -22.4087      1.00000
     36     -22.3730      1.00000
     37     -22.3616      1.00000
     38     -22.3295      1.00000
     39     -22.3041      1.00000
     40     -22.2947      1.00000
     41     -22.2806      1.00000
     42     -22.2696      1.00000
     43     -22.2298      1.00000
     44     -22.1946      1.00000
     45     -21.9340      1.00000
     46     -21.9298      1.00000
     47     -21.9294      1.00000
     48     -21.9182      1.00000
     49     -21.9132      1.00000
     50     -21.9121      1.00000
     51     -21.8964      1.00000
     52     -21.8954      1.00000
     53     -21.8928      1.00000
     54     -21.8913      1.00000
     55     -21.8734      1.00000
     56     -21.8713      1.00000
     57     -21.8508      1.00000
     58     -21.8179      1.00000
     59     -21.7745      1.00000
     60     -21.7589      1.00000
     61     -21.7372      1.00000
     62     -21.7242      1.00000
     63     -21.7066      1.00000
     64     -21.6905      1.00000
     65     -21.6303      1.00000
     66     -21.5857      1.00000
     67     -21.5681      1.00000
     68     -21.5603      1.00000
     69     -21.5440      1.00000
     70     -21.4855      1.00000
     71     -21.4712      1.00000
     72     -21.4647      1.00000
     73     -21.4550      1.00000
     74     -21.4418      1.00000
     75     -21.4309      1.00000
     76     -21.4106      1.00000
     77     -21.3842      1.00000
     78     -21.3690      1.00000
     79     -21.3498      1.00000
     80     -21.3055      1.00000
     81     -21.2549      1.00000
     82     -21.2171      1.00000
     83     -21.1929      1.00000
     84     -21.1627      1.00000
     85     -21.1429      1.00000
     86     -21.1384      1.00000
     87     -21.1301      1.00000
     88     -21.1082      1.00000
     89     -21.1035      1.00000
     90     -21.0940      1.00000
     91     -21.0874      1.00000
     92     -21.0763      1.00000
     93     -21.0700      1.00000
     94     -21.0576      1.00000
     95     -21.0490      1.00000
     96     -21.0446      1.00000
     97     -21.0375      1.00000
     98     -21.0260      1.00000
     99     -21.0198      1.00000
    100     -21.0162      1.00000
    101     -21.0075      1.00000
    102     -20.9859      1.00000
    103     -20.9818      1.00000
    104     -20.9794      1.00000
    105     -20.9603      1.00000
    106     -20.9531      1.00000
    107     -20.9341      1.00000
    108     -20.9078      1.00000
    109     -20.8531      1.00000
    110     -20.8472      1.00000
    111     -20.8192      1.00000
    112     -20.8177      1.00000
    113     -20.8035      1.00000
    114     -20.7986      1.00000
    115     -20.7877      1.00000
    116     -20.7385      1.00000
    117     -20.6863      1.00000
    118     -20.6734      1.00000
    119     -20.6428      1.00000
    120     -20.6334      1.00000
    121     -20.6213      1.00000
    122     -20.6197      1.00000
    123     -20.6145      1.00000
    124     -20.5998      1.00000
    125     -19.9013      1.00000
    126     -19.7874      1.00000
    127     -19.6203      1.00000
    128     -19.4677      1.00000
    129     -13.6466      1.00000
    130     -13.6412      1.00000
    131     -13.6375      1.00000
    132     -13.6267      1.00000
    133     -13.6233      1.00000
    134     -13.6225      1.00000
    135     -13.6188      1.00000
    136     -13.6164      1.00000
    137     -13.6129      1.00000
    138     -13.6118      1.00000
    139     -13.6101      1.00000
    140     -13.6030      1.00000
    141     -13.6005      1.00000
    142     -13.5981      1.00000
    143     -13.5929      1.00000
    144     -13.5894      1.00000
    145     -13.5819      1.00000
    146     -13.5750      1.00000
    147     -13.5725      1.00000
    148     -13.5677      1.00000
    149     -13.5648      1.00000
    150     -13.5646      1.00000
    151     -13.5540      1.00000
    152     -13.5487      1.00000
    153     -13.5486      1.00000
    154     -13.5429      1.00000
    155     -13.5363      1.00000
    156     -13.5337      1.00000
    157     -13.5307      1.00000
    158     -13.5285      1.00000
    159     -13.5203      1.00000
    160     -13.4982      1.00000
    161     -13.4956      1.00000
    162     -13.4864      1.00000
    163     -13.4844      1.00000
    164     -13.4645      1.00000
    165     -13.4614      1.00000
    166     -13.4434      1.00000
    167     -13.4130      1.00000
    168     -13.3305      1.00000
    169     -13.3120      1.00000
    170     -13.2183      1.00000
    171     -13.0360      1.00000
    172     -13.0107      1.00000
    173     -12.9889      1.00000
    174     -12.9863      1.00000
    175     -12.9507      1.00000
    176     -12.9056      1.00000
    177     -11.5977      1.00000
    178     -11.4483      1.00000
    179     -11.4217      1.00000
    180     -11.3071      1.00000
    181     -11.0277      1.00000
    182     -10.9165      1.00000
    183     -10.8880      1.00000
    184     -10.8252      1.00000
    185     -10.7845      1.00000
    186     -10.7784      1.00000
    187     -10.7237      1.00000
    188     -10.6884      1.00000
    189     -10.6169      1.00000
    190     -10.5910      1.00000
    191     -10.5782      1.00000
    192     -10.4500      1.00000
    193     -10.2024      1.00000
    194     -10.1350      1.00000
    195     -10.0956      1.00000
    196     -10.0676      1.00000
    197     -10.0075      1.00000
    198      -9.9837      1.00000
    199      -9.9515      1.00000
    200      -9.8983      1.00000
    201      -9.8643      1.00000
    202      -9.8269      1.00000
    203      -9.7736      1.00000
    204      -9.7142      1.00000
    205      -9.2599      1.00000
    206      -9.0896      1.00000
    207      -8.9770      1.00000
    208      -8.9732      1.00000
    209      -8.9410      1.00000
    210      -8.9053      1.00000
    211      -8.8720      1.00000
    212      -8.8329      1.00000
    213      -8.8013      1.00000
    214      -8.7712      1.00000
    215      -8.7209      1.00000
    216      -8.6657      1.00000
    217      -8.5785      1.00000
    218      -8.4855      1.00000
    219      -8.4121      1.00000
    220      -8.3888      1.00000
    221      -8.2233      1.00000
    222      -8.1655      1.00000
    223      -8.1198      1.00000
    224      -8.0657      1.00000
    225      -8.0388      1.00000
    226      -8.0299      1.00000
    227      -8.0122      1.00000
    228      -8.0086      1.00000
    229      -7.9800      1.00000
    230      -7.9593      1.00000
    231      -7.9469      1.00000
    232      -7.9259      1.00000
    233      -7.8880      1.00000
    234      -7.8801      1.00000
    235      -7.8646      1.00000
    236      -7.8535      1.00000
    237      -7.8270      1.00000
    238      -7.8047      1.00000
    239      -7.7670      1.00000
    240      -7.7476      1.00000
    241      -7.7212      1.00000
    242      -7.7107      1.00000
    243      -7.6495      1.00000
    244      -7.6121      1.00000
    245      -7.6035      1.00000
    246      -7.5638      1.00000
    247      -7.5394      1.00000
    248      -7.5062      1.00000
    249      -7.4893      1.00000
    250      -7.4715      1.00000
    251      -7.4527      1.00000
    252      -7.3837      1.00000
    253      -7.3324      1.00000
    254      -7.3048      1.00000
    255      -7.2906      1.00000
    256      -6.9028      1.00000
    257      -6.8976      1.00000
    258      -6.8742      1.00000
    259      -6.8587      1.00000
    260      -6.8480      1.00000
    261      -6.8381      1.00000
    262      -6.8130      1.00000
    263      -6.8019      1.00000
    264      -6.7835      1.00000
    265      -6.7619      1.00000
    266      -6.7113      1.00000
    267      -6.7013      1.00000
    268      -6.6697      1.00000
    269      -6.6623      1.00000
    270      -6.6520      1.00000
    271      -6.6362      1.00000
    272      -6.6095      1.00000
    273      -6.5848      1.00000
    274      -6.5589      1.00000
    275      -6.5125      1.00000
    276      -6.4977      1.00000
    277      -6.4820      1.00000
    278      -6.4599      1.00000
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    280      -6.4243      1.00000
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    282      -6.3995      1.00000
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    290      -6.2306      1.00000
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    295      -6.1576      1.00000
    296      -6.1343      1.00000
    297      -6.1285      1.00000
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    300      -6.0201      1.00000
    301      -5.9855      1.00000
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    315      -5.4752      1.00000
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    336      -5.0009      1.00000
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    353      -4.7501      1.00000
    354      -4.7466      1.00000
    355      -4.7340      1.00000
    356      -4.7157      1.00000
    357      -4.7076      1.00000
    358      -4.6869      1.00000
    359      -4.6734      1.00000
    360      -4.6581      1.00000
    361      -4.6255      1.00000
    362      -4.6180      1.00000
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    365      -4.5773      1.00000
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    368      -4.5296      1.00000
    369      -4.5161      1.00000
    370      -4.5038      1.00000
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    373      -4.4826      1.00000
    374      -4.4739      1.00000
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    377      -4.4479      1.00000
    378      -4.4269      1.00000
    379      -4.4157      1.00000
    380      -4.4034      1.00000
    381      -4.3902      1.00000
    382      -4.3721      1.00000
    383      -4.3370      1.00000
    384      -4.3318      1.00000
    385      -4.3162      1.00000
    386      -4.3008      1.00000
    387      -4.2686      1.00000
    388      -4.2527      1.00000
    389      -4.2427      1.00000
    390      -4.2245      1.00000
    391      -4.2229      1.00000
    392      -4.2111      1.00000
    393      -4.1962      1.00000
    394      -4.1791      1.00000
    395      -4.1594      1.00000
    396      -4.1427      1.00000
    397      -4.1375      1.00000
    398      -4.1086      1.00000
    399      -4.0937      1.00000
    400      -4.0757      1.00000
    401      -4.0554      1.00000
    402      -4.0360      1.00000
    403      -4.0098      1.00000
    404      -3.9877      1.00000
    405      -3.9831      1.00000
    406      -3.9662      1.00000
    407      -3.9604      1.00000
    408      -3.9293      1.00000
    409      -3.9185      1.00000
    410      -3.9117      1.00000
    411      -3.8865      1.00000
    412      -3.8632      1.00000
    413      -3.8520      1.00000
    414      -3.8410      1.00000
    415      -3.8115      1.00000
    416      -3.7843      1.00000
    417      -3.7746      1.00000
    418      -3.7572      1.00000
    419      -3.7348      1.00000
    420      -3.7220      1.00000
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    423      -3.6850      1.00000
    424      -3.6771      1.00000
    425      -3.6670      1.00000
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    427      -3.6425      1.00000
    428      -3.6212      1.00000
    429      -3.6168      1.00000
    430      -3.6114      1.00000
    431      -3.5914      1.00000
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    436      -3.5306      1.00000
    437      -3.5287      1.00000
    438      -3.5147      1.00000
    439      -3.5021      1.00000
    440      -3.4968      1.00000
    441      -3.4731      1.00000
    442      -3.4708      1.00000
    443      -3.4416      1.00000
    444      -3.4396      1.00000
    445      -3.4288      1.00000
    446      -3.4164      1.00000
    447      -3.4076      1.00000
    448      -3.4012      1.00000
    449      -3.3839      1.00000
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    453      -3.3236      1.00000
    454      -3.3209      1.00000
    455      -3.3088      1.00000
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    457      -3.2923      1.00000
    458      -3.2833      1.00000
    459      -3.2600      1.00000
    460      -3.2400      1.00000
    461      -3.2362      1.00000
    462      -3.2220      1.00000
    463      -3.2177      1.00000
    464      -3.1965      1.00000
    465      -3.1821      1.00000
    466      -3.1670      1.00000
    467      -3.1521      1.00000
    468      -3.1306      1.00000
    469      -3.1243      1.00000
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    471      -3.1110      1.00000
    472      -3.1066      1.00000
    473      -3.0961      1.00000
    474      -3.0941      1.00000
    475      -3.0803      1.00000
    476      -3.0723      1.00000
    477      -3.0573      1.00000
    478      -3.0330      1.00000
    479      -3.0250      1.00000
    480      -3.0196      1.00000
    481      -3.0084      1.00000
    482      -2.9869      1.00000
    483      -2.9723      1.00000
    484      -2.9650      1.00000
    485      -2.9530      1.00000
    486      -2.9394      1.00000
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    489      -2.9085      1.00000
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    491      -2.8825      1.00000
    492      -2.8708      1.00000
    493      -2.8549      1.00000
    494      -2.8478      1.00000
    495      -2.8318      1.00000
    496      -2.8119      1.00000
    497      -2.8049      1.00000
    498      -2.8042      1.00000
    499      -2.7981      1.00000
    500      -2.7800      1.00000
    501      -2.7603      1.00000
    502      -2.7565      1.00000
    503      -2.7444      1.00000
    504      -2.7308      1.00000
    505      -2.7179      1.00000
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    507      -2.7064      1.00000
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    511      -2.6275      1.00000
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    514      -2.6024      1.00000
    515      -2.5908      1.00000
    516      -2.5738      1.00000
    517      -2.5586      1.00000
    518      -2.5497      1.00000
    519      -2.5459      1.00000
    520      -2.5345      1.00000
    521      -2.5239      1.00000
    522      -2.5143      1.00000
    523      -2.4912      1.00000
    524      -2.4848      1.00000
    525      -2.4675      1.00000
    526      -2.4559      1.00000
    527      -2.4258      1.00000
    528      -2.4216      1.00000
    529      -2.4091      1.00000
    530      -2.3859      1.00000
    531      -2.3536      1.00000
    532      -2.3274      1.00000
    533      -2.3124      1.00000
    534      -2.2751      1.00000
    535      -2.2454      1.00000
    536      -2.2352      1.00000
    537      -2.2064      1.00000
    538      -2.1773      1.00000
    539      -2.1304      1.00000
    540      -2.1226      1.00000
    541      -2.1149      1.00000
    542      -2.0755      1.00000
    543      -2.0670      1.00000
    544      -2.0463      1.00000
    545      -2.0329      1.00000
    546      -2.0171      1.00000
    547      -2.0097      1.00000
    548      -1.9963      1.00000
    549      -1.9916      1.00000
    550      -1.9704      1.00000
    551      -1.9509      1.00000
    552      -1.9360      1.00000
    553      -1.9087      1.00000
    554      -1.8799      1.00000
    555      -1.8683      1.00000
    556      -1.7849      1.00000
    557      -1.7378      1.00000
    558      -1.5332      1.00000
    559      -1.3760      1.00000
    560      -1.1582      1.00000
    561       2.0595      1.00000
    562       5.7993      0.00000
    563       7.0545      0.00000
    564       7.0847      0.00000
    565       7.1106      0.00000
    566       7.1550      0.00000
    567       7.1664      0.00000
    568       7.2373      0.00000
    569       7.2963      0.00000
    570       7.3582      0.00000
    571       7.3929      0.00000
    572       7.4705      0.00000
    573       7.5340      0.00000
    574       7.5753      0.00000
    575       7.9026      0.00000
    576       8.2544      0.00000
    577       8.2658      0.00000
    578       8.3163      0.00000
    579       8.3296      0.00000
    580       8.3461      0.00000
    581       8.3796      0.00000
    582       8.4291      0.00000
    583       8.4465      0.00000
    584       8.5011      0.00000
    585       8.5133      0.00000
    586       8.5400      0.00000
    587       8.6089      0.00000
    588       8.6539      0.00000
    589       8.7302      0.00000
    590       8.7402      0.00000
    591       8.7561      0.00000
    592       8.7801      0.00000
    593       8.8476      0.00000
    594       8.8895      0.00000
    595       8.9271      0.00000
    596       8.9634      0.00000
    597       8.9930      0.00000
    598       9.0567      0.00000
    599       9.0675      0.00000
    600       9.1301      0.00000
    601       9.1593      0.00000
    602       9.1704      0.00000
    603       9.2012      0.00000
    604       9.2306      0.00000
    605       9.2421      0.00000
    606       9.2531      0.00000
    607       9.2709      0.00000
    608       9.2889      0.00000
    609       9.2973      0.00000
    610       9.3306      0.00000
    611       9.3424      0.00000
    612       9.3588      0.00000
    613       9.3918      0.00000
    614       9.4144      0.00000
    615       9.4229      0.00000
    616       9.4372      0.00000
    617       9.4654      0.00000
    618       9.4792      0.00000
    619       9.4963      0.00000
    620       9.5133      0.00000
    621       9.5613      0.00000
    622       9.5878      0.00000
    623       9.6155      0.00000
    624       9.6297      0.00000
    625       9.6512      0.00000
    626       9.6682      0.00000
    627       9.6761      0.00000
    628       9.6996      0.00000
    629       9.7146      0.00000
    630       9.7370      0.00000
    631       9.7409      0.00000
    632       9.7518      0.00000
    633       9.7644      0.00000
    634       9.7787      0.00000
    635       9.7868      0.00000
    636       9.8035      0.00000
    637       9.8433      0.00000
    638       9.8681      0.00000
    639       9.8807      0.00000
    640       9.9043      0.00000
    641       9.9099      0.00000
    642       9.9479      0.00000
    643       9.9585      0.00000
    644       9.9877      0.00000
    645      10.0192      0.00000
    646      10.0368      0.00000
    647      10.0747      0.00000
    648      10.0815      0.00000
    649      10.1171      0.00000
    650      10.1541      0.00000
    651      10.1772      0.00000
    652      10.1866      0.00000
    653      10.1957      0.00000
    654      10.2074      0.00000
    655      10.2297      0.00000
    656      10.2572      0.00000
    657      10.2926      0.00000
    658      10.2996      0.00000
    659      10.3090      0.00000
    660      10.3164      0.00000
    661      10.3317      0.00000
    662      10.3556      0.00000
    663      10.3758      0.00000
    664      10.3860      0.00000
    665      10.4220      0.00000
    666      10.4532      0.00000
    667      10.4620      0.00000
    668      10.4801      0.00000
    669      10.5124      0.00000
    670      10.5170      0.00000
    671      10.5411      0.00000
    672      10.5457      0.00000
    673      10.5682      0.00000
    674      10.5819      0.00000
    675      10.6017      0.00000
    676      10.6204      0.00000
    677      10.6261      0.00000
    678      10.6566      0.00000
    679      10.6866      0.00000
    680      10.7045      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.320  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.129  -1.119  -0.182   0.117   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.079
  0.182   2.592  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.129  -0.022   2.449   0.117   0.017  -0.493   0.025  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.117   1.132   0.181  -0.103  -0.218  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.022   0.002   0.029
  0.117   0.017  -0.493  -0.103  -0.012   0.551  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.025  -0.218   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.022   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.079  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.054   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.691
   38        0.665   1.028   0.000   1.692
   39        0.665   1.029   0.000   1.695
   40        0.665   1.030   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.027   0.000   1.694
   64        0.674   1.035   0.000   1.709
   65        0.669   1.032   0.000   1.702
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.693
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.695
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.697   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.252
   91        1.556   3.698   0.000   5.254
   92        1.557   3.698   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.302
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.279
  107        1.558   3.732   0.000   5.289
  108        1.557   3.730   0.000   5.286
  109        1.557   3.731   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.208
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.557   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.264
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.701   0.000   5.259
  128        1.556   3.742   0.000   5.297
  129        1.555   3.742   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.749   0.000   5.305
  134        1.555   3.747   0.000   5.302
  135        1.555   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.749   0.000   5.306
  138        1.556   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.288
  163        1.561   3.722   0.000   5.282
  164        1.561   3.724   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  168        1.561   3.725   0.000   5.287
  169        1.561   3.724   0.000   5.285
  170        1.562   3.725   0.000   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.287
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.692   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.699   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.695   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.291
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.294
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.822
--------------------------------------------------
tot        238.748 628.797   6.621 874.166



 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  -0.001
   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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000  -0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000   0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.631   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    498.1067: real time    500.5414
    FORNL :  cpu time      0.8090: real time      0.8125
    STRESS:  cpu time      2.4287: real time      2.4391
    FORCOR:  cpu time      0.1941: real time      0.1950
    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  -14574.37866-13304.44233-14594.53908   300.17099  -194.44622   908.26398
  Hartree  8666.21101  9791.15276  8635.12218   187.31275  -162.92184   714.90947
  E(xc)   -3265.50899 -3261.20494 -3264.09748    -1.15443    -0.13431     0.28990
  Local   -9927.52011-12303.00674 -9850.65488  -486.34383   363.60701 -1619.76016
  n-local  -524.26069  -580.52234  -546.43636    15.02447     1.02117    -2.24279
  augment   648.52095   655.89001   648.77035    -3.31992     0.35696    -1.09425
  Kinetic 19640.44538 19656.65453 19643.68204    -7.06309     3.29169    -1.92371
  Fock    -3097.00010 -3093.45773 -3094.36217    -1.10861    -1.46468     1.21585
  -------------------------------------------------------------------------------------
  Total     -36.27083   -41.71641   -25.29502     3.51833     9.30978    -0.34171
  in kB     -19.17424   -22.05299   -13.37198     1.85993     4.92153    -0.18064
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.131E+01 -.446E+02 0.292E+02   -.158E+01 0.430E+02 -.289E+02   0.202E+00 0.122E+01 -.210E+00
   -.361E+01 -.748E+01 0.955E+01   0.324E+01 0.706E+01 -.949E+01   0.272E+00 0.312E+00 -.453E-01
   -.296E+02 0.480E+02 0.332E+02   0.284E+02 -.464E+02 -.325E+02   0.955E+00 -.117E+01 -.507E+00
   0.125E+01 -.113E+02 0.297E+02   -.154E+01 0.109E+02 -.292E+02   0.212E+00 0.239E+00 -.409E+00
   0.794E+01 -.752E+01 0.342E+02   -.816E+01 0.722E+01 -.336E+02   0.160E+00 0.217E+00 -.431E+00
   0.965E+01 -.275E+01 0.209E+02   -.995E+01 0.244E+01 -.205E+02   0.221E+00 0.231E+00 -.291E+00
   0.189E+02 0.346E+01 0.226E+02   -.191E+02 -.350E+01 -.222E+02   0.141E+00 0.266E-01 -.303E+00
   0.838E+01 -.709E+01 0.298E+02   -.867E+01 0.680E+01 -.292E+02   0.207E+00 0.212E+00 -.453E+00
   0.680E+01 -.492E+01 -.216E+02   -.631E+01 0.493E+01 0.211E+02   -.363E+00 -.864E-02 0.305E+00
   0.766E+01 0.113E+02 -.311E+02   -.727E+01 -.110E+02 0.304E+02   -.283E+00 -.209E+00 0.527E+00
   -.844E+01 0.210E+02 -.187E+02   0.862E+01 -.204E+02 0.184E+02   -.134E+00 -.439E+00 0.248E+00
   -.480E+00 0.656E+01 -.274E+02   0.828E+00 -.625E+01 0.268E+02   -.257E+00 -.226E+00 0.430E+00
   -.186E+02 -.676E+01 -.169E+02   0.187E+02 0.686E+01 0.166E+02   -.758E-01 -.799E-01 0.179E+00
   -.248E+02 0.206E+02 -.787E+02   0.243E+02 -.198E+02 0.767E+02   0.370E+00 -.558E+00 0.151E+01
   -.267E+01 0.119E+02 -.280E+02   0.296E+01 -.115E+02 0.276E+02   -.215E+00 -.301E+00 0.316E+00
   -.809E+01 -.272E+01 -.252E+02   0.834E+01 0.287E+01 0.246E+02   -.180E+00 -.115E+00 0.419E+00
   -.182E+02 -.729E+00 -.589E+01   0.170E+02 0.106E+01 0.514E+01   0.125E+01 -.346E+00 0.788E+00
   -.135E+02 -.779E+01 -.588E+01   0.128E+02 0.710E+01 0.483E+01   0.720E+00 0.746E+00 0.111E+01
   -.128E+02 -.771E+01 -.681E+01   0.120E+02 0.696E+01 0.611E+01   0.872E+00 0.818E+00 0.727E+00
   -.759E+01 -.881E+01 -.383E+01   0.755E+01 0.794E+01 0.331E+01   0.341E-01 0.946E+00 0.539E+00
   -.980E+01 -.680E+01 -.849E+01   0.916E+01 0.626E+01 0.754E+01   0.674E+00 0.597E+00 0.998E+00
   -.101E+02 -.562E+01 -.412E+01   0.941E+01 0.489E+01 0.334E+01   0.765E+00 0.792E+00 0.811E+00
   -.120E+02 -.592E+01 -.433E+01   0.112E+02 0.525E+01 0.365E+01   0.864E+00 0.732E+00 0.707E+00
   0.128E+02 0.841E+01 0.575E+01   -.120E+02 -.768E+01 -.483E+01   -.792E+00 -.799E+00 -.956E+00
   0.127E+02 0.477E+01 0.637E+01   -.119E+02 -.418E+01 -.566E+01   -.817E+00 -.645E+00 -.730E+00
   0.121E+02 0.449E+01 0.624E+01   -.112E+02 -.401E+01 -.538E+01   -.863E+00 -.528E+00 -.879E+00
   0.127E+02 0.927E+01 0.546E+01   -.119E+02 -.843E+01 -.474E+01   -.865E+00 -.920E+00 -.748E+00
   0.121E+02 0.839E+01 0.366E+01   -.112E+02 -.771E+01 -.300E+01   -.911E+00 -.731E+00 -.683E+00
   0.105E+02 0.272E+01 0.434E+01   -.973E+01 -.216E+01 -.362E+01   -.860E+00 -.614E+00 -.743E+00
   0.142E+02 0.635E+01 0.656E+01   -.132E+02 -.572E+01 -.576E+01   -.995E+00 -.695E+00 -.838E+00
   0.129E+02 0.765E+01 0.339E+01   -.121E+02 -.712E+01 -.280E+01   -.861E+00 -.579E+00 -.608E+00
   -.198E+02 -.145E+02 -.205E+02   0.219E+02 0.143E+02 0.204E+02   -.201E+01 0.163E+00 0.135E+00
   -.195E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.200E+01 0.225E+00 0.315E+00
   -.223E+02 -.122E+02 -.143E+02   0.241E+02 0.127E+02 0.143E+02   -.170E+01 -.460E+00 0.508E-01
   -.218E+02 -.785E+01 -.231E+02   0.241E+02 0.804E+01 0.225E+02   -.227E+01 -.187E+00 0.605E+00
   -.189E+02 -.990E+01 -.184E+02   0.210E+02 0.101E+02 0.177E+02   -.207E+01 -.268E+00 0.740E+00
   -.152E+02 -.139E+02 -.161E+02   0.174E+02 0.141E+02 0.155E+02   -.213E+01 -.191E+00 0.610E+00
   -.171E+02 -.138E+02 -.152E+02   0.194E+02 0.143E+02 0.146E+02   -.230E+01 -.427E+00 0.554E+00
   -.156E+02 -.109E+02 -.169E+02   0.178E+02 0.113E+02 0.163E+02   -.216E+01 -.365E+00 0.610E+00
   0.190E+02 0.895E+01 0.201E+02   -.212E+02 -.973E+01 -.196E+02   0.213E+01 0.780E+00 -.595E+00
   0.222E+02 0.124E+02 0.195E+02   -.241E+02 -.127E+02 -.183E+02   0.191E+01 0.264E+00 -.113E+01
   0.173E+02 0.152E+02 0.196E+02   -.193E+02 -.152E+02 -.192E+02   0.202E+01 -.609E-01 -.437E+00
   0.198E+02 0.132E+02 0.172E+02   -.218E+02 -.135E+02 -.168E+02   0.193E+01 0.269E+00 -.418E+00
   0.437E+00 0.395E+01 0.215E+02   -.640E+01 -.681E+01 -.200E+02   0.586E+01 0.282E+01 -.158E+01
   0.192E+02 0.103E+02 0.168E+02   -.213E+02 -.106E+02 -.163E+02   0.199E+01 0.287E+00 -.478E+00
   0.207E+02 0.119E+02 0.202E+02   -.229E+02 -.122E+02 -.196E+02   0.217E+01 0.269E+00 -.614E+00
   0.184E+02 0.121E+02 0.172E+02   -.205E+02 -.124E+02 -.166E+02   0.205E+01 0.329E+00 -.606E+00
   -.700E+01 0.218E+01 -.223E+02   0.968E+01 -.324E+01 0.208E+02   -.265E+01 0.107E+01 0.149E+01
   0.620E+01 0.329E+01 -.331E+02   0.472E+00 -.419E+01 0.290E+02   -.658E+01 0.894E+00 0.408E+01
   -.107E+02 0.121E+02 -.240E+02   0.130E+02 -.119E+02 0.217E+02   -.223E+01 -.278E+00 0.225E+01
   -.121E+02 0.667E+01 -.265E+02   0.143E+02 -.648E+01 0.238E+02   -.218E+01 -.177E+00 0.265E+01
   -.848E+01 0.749E+01 -.254E+02   0.106E+02 -.746E+01 0.228E+02   -.211E+01 -.346E-01 0.259E+01
   -.139E+02 0.737E+01 -.300E+02   0.148E+02 -.764E+01 0.264E+02   -.863E+00 0.267E+00 0.354E+01
   -.539E+01 0.116E+02 -.242E+02   0.776E+01 -.113E+02 0.215E+02   -.234E+01 -.244E+00 0.270E+01
   -.577E+01 0.109E+02 -.241E+02   0.798E+01 -.106E+02 0.216E+02   -.217E+01 -.361E+00 0.253E+01
   0.111E+02 -.132E+02 0.272E+02   -.133E+02 0.128E+02 -.248E+02   0.210E+01 0.394E+00 -.238E+01
   0.104E+02 -.846E+01 0.210E+02   -.127E+02 0.841E+01 -.186E+02   0.224E+01 0.537E-01 -.239E+01
   0.504E+01 -.433E+01 0.238E+02   -.745E+01 0.443E+01 -.216E+02   0.238E+01 -.866E-01 -.218E+01
   0.577E+01 -.113E+02 0.262E+02   -.847E+01 0.110E+02 -.235E+02   0.266E+01 0.306E+00 -.262E+01
   0.365E+01 -.153E+02 0.254E+02   -.618E+01 0.144E+02 -.229E+02   0.249E+01 0.902E+00 -.244E+01
   0.676E+01 -.635E+01 0.263E+02   -.912E+01 0.623E+01 -.237E+02   0.234E+01 0.116E+00 -.257E+01
   0.119E+02 -.691E+01 0.275E+02   -.141E+02 0.688E+01 -.247E+02   0.222E+01 0.427E-01 -.281E+01
   0.827E+01 -.105E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.213E+01 0.128E+00 -.270E+01
   0.332E+01 -.142E+02 0.860E+01   -.646E+01 0.138E+02 -.230E+01   0.310E+01 0.336E+00 -.621E+01
   -.556E+01 -.710E+01 -.124E+02   0.236E+01 0.580E+01 0.148E+02   0.316E+01 0.127E+01 -.243E+01
   -.456E+00 -.138E+02 -.158E+02   -.269E+01 0.120E+02 0.179E+02   0.309E+01 0.179E+01 -.203E+01
   0.134E+01 -.193E+02 -.135E+02   -.432E+01 0.171E+02 0.152E+02   0.294E+01 0.221E+01 -.165E+01
   0.168E+01 -.214E+02 -.114E+02   -.483E+01 0.193E+02 0.133E+02   0.310E+01 0.204E+01 -.186E+01
   0.555E+01 -.160E+02 -.130E+02   -.877E+01 0.141E+02 0.148E+02   0.316E+01 0.188E+01 -.183E+01
   0.253E+01 -.132E+02 -.107E+02   -.588E+01 0.112E+02 0.128E+02   0.329E+01 0.196E+01 -.206E+01
   0.115E+01 -.177E+02 -.108E+02   -.461E+01 0.158E+02 0.128E+02   0.341E+01 0.192E+01 -.193E+01
   -.118E+01 0.141E+02 0.160E+02   0.451E+01 -.123E+02 -.176E+02   -.327E+01 -.184E+01 0.162E+01
   -.451E+00 0.154E+02 0.987E+01   0.356E+01 -.134E+02 -.118E+02   -.305E+01 -.199E+01 0.188E+01
   0.144E+02 0.210E+02 0.202E+02   -.686E+01 -.184E+02 -.208E+02   -.745E+01 -.252E+01 0.588E+00
   -.151E+01 0.159E+02 0.102E+02   0.478E+01 -.143E+02 -.123E+02   -.321E+01 -.153E+01 0.204E+01
   0.460E+00 0.157E+02 0.138E+02   0.281E+01 -.138E+02 -.158E+02   -.322E+01 -.185E+01 0.191E+01
   -.264E+01 0.186E+02 0.809E+01   0.595E+01 -.167E+02 -.105E+02   -.326E+01 -.183E+01 0.236E+01
   -.262E+01 0.264E+02 0.147E+02   0.508E+01 -.237E+02 -.160E+02   -.241E+01 -.271E+01 0.125E+01
   -.698E-01 0.158E+02 0.147E+02   0.324E+01 -.136E+02 -.167E+02   -.312E+01 -.211E+01 0.196E+01
   0.676E+02 0.636E+02 -.162E+02   -.795E+02 -.766E+02 0.227E+02   0.964E+01 0.105E+02 -.522E+01
   0.673E+02 0.652E+02 -.235E+02   -.798E+02 -.784E+02 0.299E+02   0.100E+02 0.107E+02 -.518E+01
   0.659E+02 0.689E+02 -.169E+02   -.784E+02 -.818E+02 0.235E+02   0.101E+02 0.105E+02 -.541E+01
   0.654E+02 0.680E+02 -.202E+02   -.779E+02 -.806E+02 0.269E+02   0.102E+02 0.102E+02 -.547E+01
   0.473E+01 0.893E+02 -.281E+02   -.264E+02 -.105E+03 0.341E+02   0.177E+02 0.128E+02 -.482E+01
   0.595E+02 0.639E+02 -.238E+02   -.721E+02 -.771E+02 0.308E+02   0.101E+02 0.107E+02 -.569E+01
   0.640E+02 0.646E+02 -.175E+02   -.768E+02 -.774E+02 0.242E+02   0.104E+02 0.104E+02 -.551E+01
   0.630E+02 0.653E+02 -.230E+02   -.757E+02 -.782E+02 0.294E+02   0.103E+02 0.105E+02 -.516E+01
   -.668E+02 -.650E+02 0.147E+02   0.797E+02 0.778E+02 -.213E+02   -.104E+02 -.104E+02 0.532E+01
   -.677E+02 -.715E+02 0.174E+02   0.803E+02 0.834E+02 -.237E+02   -.102E+02 -.962E+01 0.513E+01
   -.683E+02 -.625E+02 0.200E+02   0.808E+02 0.744E+02 -.263E+02   -.101E+02 -.972E+01 0.508E+01
   -.720E+02 -.482E+02 0.827E+01   0.848E+02 0.602E+02 -.145E+02   -.104E+02 -.974E+01 0.508E+01
   -.636E+02 -.617E+02 0.209E+02   0.762E+02 0.744E+02 -.274E+02   -.103E+02 -.104E+02 0.534E+01
   -.592E+02 -.722E+02 0.241E+02   0.715E+02 0.862E+02 -.307E+02   -.993E+01 -.113E+02 0.540E+01
   -.602E+02 -.715E+02 0.269E+02   0.735E+02 0.847E+02 -.341E+02   -.107E+02 -.107E+02 0.587E+01
   -.586E+02 -.627E+02 0.216E+02   0.714E+02 0.755E+02 -.282E+02   -.104E+02 -.104E+02 0.542E+01
   -.356E+02 -.512E+02 -.741E+02   0.438E+02 0.562E+02 0.899E+02   -.662E+01 -.407E+01 -.128E+02
   -.654E+01 -.462E+02 -.104E+03   0.792E+01 0.561E+02 0.121E+03   -.112E+01 -.804E+01 -.143E+02
   -.358E+02 -.408E+02 -.909E+02   0.432E+02 0.488E+02 0.107E+03   -.593E+01 -.649E+01 -.132E+02
   -.300E+02 -.542E+02 -.900E+02   0.365E+02 0.628E+02 0.106E+03   -.527E+01 -.698E+01 -.133E+02
   -.301E+02 -.525E+02 -.866E+02   0.374E+02 0.605E+02 0.103E+03   -.585E+01 -.650E+01 -.132E+02
   -.293E+02 -.427E+02 -.905E+02   0.369E+02 0.505E+02 0.107E+03   -.619E+01 -.628E+01 -.130E+02
   -.236E+02 -.405E+02 -.838E+02   0.306E+02 0.485E+02 0.997E+02   -.563E+01 -.642E+01 -.129E+02
   -.303E+02 -.460E+02 -.845E+02   0.380E+02 0.537E+02 0.100E+03   -.627E+01 -.624E+01 -.127E+02
   0.312E+02 0.428E+02 0.937E+02   -.380E+02 -.514E+02 -.110E+03   0.545E+01 0.691E+01 0.130E+02
   0.350E+02 0.470E+02 0.818E+02   -.424E+02 -.550E+02 -.978E+02   0.603E+01 0.643E+01 0.130E+02
   0.492E+02 0.534E+02 0.867E+02   -.601E+02 -.597E+02 -.103E+03   0.882E+01 0.509E+01 0.134E+02
   0.357E+02 0.449E+02 0.850E+02   -.439E+02 -.528E+02 -.101E+03   0.664E+01 0.633E+01 0.126E+02
   0.250E+02 0.386E+02 0.889E+02   -.317E+02 -.470E+02 -.104E+03   0.544E+01 0.674E+01 0.124E+02
   0.289E+02 0.531E+02 0.853E+02   -.366E+02 -.610E+02 -.102E+03   0.623E+01 0.642E+01 0.131E+02
   0.358E+02 0.523E+02 0.857E+02   -.432E+02 -.596E+02 -.102E+03   0.601E+01 0.596E+01 0.129E+02
   0.288E+02 0.449E+02 0.915E+02   -.359E+02 -.529E+02 -.108E+03   0.569E+01 0.650E+01 0.132E+02
   -.107E+03 -.909E+01 0.897E+01   0.124E+03 0.128E+02 -.114E+02   -.139E+02 -.302E+01 0.194E+01
   -.828E+02 -.481E+01 -.526E+02   0.109E+03 0.397E+01 0.455E+02   -.211E+02 0.681E+00 0.580E+01
   -.104E+03 -.918E+00 0.735E+01   0.121E+03 0.274E+01 -.962E+01   -.141E+02 -.149E+01 0.182E+01
   -.106E+03 -.392E+01 0.110E+02   0.123E+03 0.543E+01 -.135E+02   -.141E+02 -.123E+01 0.203E+01
   -.102E+03 -.216E+01 0.769E+01   0.119E+03 0.356E+01 -.102E+02   -.141E+02 -.114E+01 0.200E+01
   -.982E+02 -.113E+01 0.866E+01   0.116E+03 0.239E+01 -.108E+02   -.147E+02 -.104E+01 0.170E+01
   -.981E+02 0.228E+01 0.136E+02   0.115E+03 -.789E+00 -.161E+02   -.140E+02 -.121E+01 0.197E+01
   -.971E+02 -.464E+00 0.124E+02   0.114E+03 0.237E+01 -.151E+02   -.140E+02 -.156E+01 0.211E+01
   0.105E+03 -.224E+01 -.397E+01   -.123E+03 0.585E+00 0.583E+01   0.142E+02 0.134E+01 -.147E+01
   0.105E+03 0.347E+01 -.146E+02   -.122E+03 -.523E+01 0.175E+02   0.139E+02 0.144E+01 -.230E+01
   0.101E+03 0.949E+01 -.169E+02   -.118E+03 -.123E+02 0.198E+02   0.134E+02 0.231E+01 -.228E+01
   0.102E+03 0.470E+01 -.554E+01   -.120E+03 -.780E+01 0.829E+01   0.145E+02 0.252E+01 -.219E+01
   0.919E+02 -.119E+02 -.118E+02   -.109E+03 0.110E+02 0.142E+02   0.139E+02 0.722E+00 -.190E+01
   0.982E+02 0.528E+01 -.128E+02   -.115E+03 -.695E+01 0.155E+02   0.138E+02 0.137E+01 -.217E+01
   0.103E+03 0.628E+01 -.591E+01   -.121E+03 -.787E+01 0.836E+01   0.142E+02 0.129E+01 -.195E+01
   0.101E+03 -.198E+01 -.746E+01   -.119E+03 0.803E+00 0.996E+01   0.144E+02 0.953E+00 -.199E+01
   -.657E+02 -.260E+02 -.370E+02   0.726E+02 0.317E+02 0.465E+02   -.565E+01 -.458E+01 -.771E+01
   -.670E+02 -.262E+02 -.488E+02   0.754E+02 0.331E+02 0.544E+02   -.680E+01 -.562E+01 -.461E+01
   -.615E+02 -.235E+02 -.505E+02   0.694E+02 0.286E+02 0.582E+02   -.640E+01 -.410E+01 -.622E+01
   -.649E+02 -.386E+02 -.415E+02   0.746E+02 0.449E+02 0.478E+02   -.784E+01 -.513E+01 -.516E+01
   -.607E+02 -.308E+02 -.428E+02   0.689E+02 0.356E+02 0.507E+02   -.661E+01 -.389E+01 -.641E+01
   -.564E+02 -.190E+02 -.482E+02   0.642E+02 0.230E+02 0.570E+02   -.634E+01 -.324E+01 -.716E+01
   -.589E+02 -.193E+02 -.437E+02   0.667E+02 0.241E+02 0.514E+02   -.634E+01 -.386E+01 -.629E+01
   -.555E+02 -.221E+02 -.468E+02   0.629E+02 0.258E+02 0.552E+02   -.594E+01 -.305E+01 -.680E+01
   0.603E+02 0.270E+02 0.496E+02   -.686E+02 -.323E+02 -.574E+02   0.676E+01 0.428E+01 0.630E+01
   0.631E+02 0.253E+02 0.434E+02   -.716E+02 -.303E+02 -.515E+02   0.687E+01 0.412E+01 0.660E+01
   0.627E+02 0.161E+02 0.445E+02   -.685E+02 -.202E+02 -.523E+02   0.465E+01 0.334E+01 0.630E+01
   0.605E+02 0.238E+02 0.445E+02   -.681E+02 -.278E+02 -.529E+02   0.610E+01 0.330E+01 0.674E+01
   0.640E+02 0.244E+02 0.483E+02   -.720E+02 -.292E+02 -.561E+02   0.649E+01 0.388E+01 0.633E+01
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   0.269E+01 -.776E+02 -.863E+02   -.279E+01 0.911E+02 0.106E+03   0.944E-01 -.109E+02 -.157E+02
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   0.675E+01 -.670E+02 -.870E+02   -.610E+01 0.810E+02 0.106E+03   -.517E+00 -.114E+02 -.155E+02
   0.411E+01 -.737E+02 -.869E+02   -.395E+01 0.878E+02 0.106E+03   -.121E+00 -.114E+02 -.154E+02
   -.110E+01 0.718E+02 0.908E+02   0.915E+00 -.856E+02 -.110E+03   0.137E+00 0.112E+02 0.153E+02
   0.196E+00 0.678E+02 0.866E+02   -.372E+00 -.817E+02 -.106E+03   0.139E+00 0.113E+02 0.156E+02
   0.986E+01 0.670E+02 0.943E+02   -.132E+02 -.809E+02 -.112E+03   0.266E+01 0.113E+02 0.144E+02
   -.313E+01 0.757E+02 0.872E+02   0.317E+01 -.901E+02 -.106E+03   -.315E-01 0.116E+02 0.155E+02
   -.144E+01 0.725E+02 0.898E+02   0.698E+00 -.864E+02 -.109E+03   0.591E+00 0.113E+02 0.153E+02
   -.119E+02 0.682E+02 0.790E+02   0.122E+02 -.821E+02 -.984E+02   -.260E+00 0.113E+02 0.157E+02
   0.115E+01 0.770E+02 0.911E+02   -.720E+00 -.912E+02 -.110E+03   -.350E+00 0.115E+02 0.153E+02
   0.129E+01 0.706E+02 0.889E+02   -.185E+01 -.838E+02 -.108E+03   0.448E+00 0.107E+02 0.158E+02
   0.127E+02 0.705E+01 -.156E+03   -.182E+02 -.863E+01 0.182E+03   0.450E+01 0.126E+01 -.207E+02
   0.237E+02 0.111E+00 -.152E+03   -.320E+02 -.151E+01 0.177E+03   0.674E+01 0.113E+01 -.199E+02
   0.473E+01 0.125E+02 -.140E+03   -.102E+02 -.131E+02 0.165E+03   0.443E+01 0.518E+00 -.203E+02
   0.861E+01 0.820E+01 -.151E+03   -.146E+02 -.803E+01 0.175E+03   0.481E+01 -.140E+00 -.197E+02
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   0.105E+02 0.748E+01 -.147E+03   -.139E+02 -.863E+01 0.172E+03   0.272E+01 0.921E+00 -.203E+02
   0.145E+02 0.851E+01 -.141E+03   -.195E+02 -.889E+01 0.166E+03   0.408E+01 0.303E+00 -.200E+02
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   -.272E+01 -.136E+02 0.152E+03   0.743E+01 0.138E+02 -.177E+03   -.381E+01 -.196E+00 0.203E+02
   -.614E+01 -.848E+01 0.144E+03   0.107E+02 0.946E+01 -.170E+03   -.373E+01 -.786E+00 0.204E+02
   -.190E+02 -.113E+01 0.149E+03   0.248E+02 0.233E+01 -.174E+03   -.466E+01 -.969E+00 0.201E+02
   -.150E+02 -.988E+01 0.151E+03   0.209E+02 0.109E+02 -.176E+03   -.480E+01 -.810E+00 0.205E+02
   -.135E+02 -.176E+02 0.148E+03   0.165E+02 0.166E+02 -.172E+03   -.241E+01 0.784E+00 0.198E+02
   -.114E+02 -.847E+01 0.148E+03   0.163E+02 0.915E+01 -.173E+03   -.390E+01 -.532E+00 0.202E+02
   -.869E+01 -.642E+01 0.148E+03   0.138E+02 0.721E+01 -.173E+03   -.417E+01 -.638E+00 0.199E+02
   -.138E+02 -.101E+02 0.146E+03   0.190E+02 0.108E+02 -.171E+03   -.422E+01 -.491E+00 0.200E+02
   -.112E+03 0.376E+02 -.509E+01   0.132E+03 -.440E+02 0.885E+01   -.163E+02 0.520E+01 -.304E+01
   -.105E+03 0.385E+02 -.130E+02   0.125E+03 -.450E+02 0.167E+02   -.161E+02 0.534E+01 -.294E+01
   -.869E+02 0.868E+02 0.327E+02   0.115E+03 -.883E+02 -.269E+02   -.225E+02 0.112E+01 -.477E+01
   -.111E+03 0.432E+02 -.764E+01   0.131E+03 -.502E+02 0.115E+02   -.161E+02 0.567E+01 -.315E+01
   -.106E+03 0.430E+02 -.164E+01   0.126E+03 -.494E+02 0.467E+01   -.162E+02 0.525E+01 -.244E+01
   -.108E+03 0.460E+02 -.755E+01   0.128E+03 -.529E+02 0.112E+02   -.161E+02 0.561E+01 -.297E+01
   -.107E+03 0.497E+02 -.568E+01   0.128E+03 -.572E+02 0.869E+01   -.169E+02 0.611E+01 -.243E+01
   -.105E+03 0.423E+02 -.589E+01   0.125E+03 -.491E+02 0.924E+01   -.163E+02 0.553E+01 -.270E+01
   0.108E+03 -.408E+02 0.199E+02   -.126E+03 0.471E+02 -.243E+02   0.146E+02 -.512E+01 0.353E+01
   0.105E+03 -.314E+02 0.498E+01   -.125E+03 0.371E+02 -.778E+01   0.160E+02 -.470E+01 0.225E+01
   0.107E+03 -.386E+02 0.487E+01   -.127E+03 0.453E+02 -.824E+01   0.162E+02 -.546E+01 0.272E+01
   0.106E+03 -.424E+02 0.651E+01   -.126E+03 0.485E+02 -.102E+02   0.161E+02 -.496E+01 0.294E+01
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   -.698E+02 -.581E+02 0.735E+02   0.839E+02 0.649E+02 -.865E+02   -.114E+02 -.545E+01 0.105E+02
   -.736E+02 -.486E+02 0.700E+02   0.876E+02 0.553E+02 -.836E+02   -.113E+02 -.536E+01 0.110E+02
   -.768E+02 -.334E+02 0.717E+02   0.907E+02 0.402E+02 -.857E+02   -.113E+02 -.552E+01 0.113E+02
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   -.728E+02 -.502E+02 0.762E+02   0.859E+02 0.563E+02 -.899E+02   -.106E+02 -.490E+01 0.111E+02
   -.746E+02 -.436E+02 0.759E+02   0.884E+02 0.501E+02 -.898E+02   -.112E+02 -.525E+01 0.112E+02
   -.713E+02 -.437E+02 0.744E+02   0.851E+02 0.501E+02 -.880E+02   -.112E+02 -.518E+01 0.110E+02
   -.717E+02 -.504E+02 0.772E+02   0.854E+02 0.573E+02 -.904E+02   -.111E+02 -.555E+01 0.107E+02
   0.777E+02 0.438E+02 -.763E+02   -.915E+02 -.498E+02 0.905E+02   0.112E+02 0.481E+01 -.115E+02
   0.755E+02 0.464E+02 -.646E+02   -.878E+02 -.523E+02 0.772E+02   0.100E+02 0.476E+01 -.102E+02
   0.717E+02 0.532E+02 -.730E+02   -.853E+02 -.601E+02 0.865E+02   0.110E+02 0.555E+01 -.109E+02
   0.692E+02 0.502E+02 -.726E+02   -.828E+02 -.574E+02 0.862E+02   0.110E+02 0.586E+01 -.110E+02
   0.767E+02 0.459E+02 -.771E+02   -.906E+02 -.528E+02 0.908E+02   0.113E+02 0.557E+01 -.111E+02
   0.611E+02 0.404E+02 -.769E+02   -.760E+02 -.459E+02 0.885E+02   0.121E+02 0.445E+01 -.937E+01
   0.755E+02 0.502E+02 -.745E+02   -.894E+02 -.568E+02 0.881E+02   0.112E+02 0.530E+01 -.111E+02
   0.768E+02 0.475E+02 -.738E+02   -.907E+02 -.542E+02 0.873E+02   0.113E+02 0.544E+01 -.109E+02
   -.188E+02 -.274E+02 -.537E+01   0.186E+02 0.267E+02 0.490E+01   0.240E+00 0.571E+00 0.452E+00
 -----------------------------------------------------------------------------------------------
   0.370E+01 -.915E+00 0.103E+02   -.711E-13 -.373E-12 0.142E-13   -.367E+01 0.103E+01 -.942E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58303      2.55484      4.98844        -0.000129     -0.000181      0.000068
      1.61287     -1.00638     11.85969        -0.000947      0.000774      0.000749
      1.73364     10.31146      4.94794         0.005121     -0.002801     -0.001999
     -0.18884      6.50389     11.88793        -0.000836      0.001144      0.001303
     10.92722      2.63242      4.98486        -0.000218      0.000578     -0.000933
      8.94464     -1.00769     11.83956        -0.000103     -0.001156     -0.001094
      9.20535     10.18007      4.97507         0.001329     -0.002213      0.000744
      7.14937      6.51025     11.84914        -0.000385     -0.000423     -0.001206
     -0.00700      1.19852      1.91462        -0.001084      0.000700      0.000037
     -1.97026     -2.42430      8.76429         0.003809      0.001736     -0.001431
     -1.87025      8.75761      1.90663        -0.000262      0.001185      0.000498
     -3.84833      5.09288      8.78251         0.000891      0.002033     -0.001281
      7.17976      1.17033      1.96736        -0.001552     -0.001769      0.001698
      5.27052     -2.36936      8.65022         0.000404      0.000557     -0.001122
      5.45780      8.74596      1.91097        -0.000154     -0.000619     -0.000693
      3.45528      5.07091      8.77202        -0.000374     -0.000057     -0.000041
      1.86721     -5.26409     12.33359         0.001619     -0.001566      0.007749
      2.02771      5.95089      5.47531         0.002812     -0.000289      0.003905
      0.05141      2.30245     12.33790         0.006926      0.000044      0.003274
     11.23376     -1.60882      5.46027         0.002855      0.001712      0.002534
      9.16901     -5.23989     12.33122        -0.000401     -0.000298      0.001064
      9.35883      5.93350      5.45944         0.001266      0.000842      0.000853
      7.38193      2.27970     12.34588         0.002406     -0.000262     -0.001880
     -0.29597      5.45245      1.41859         0.000137     -0.003679     -0.001013
     -2.27695      1.82456      8.29020         0.004306      0.001651      0.000202
     -2.12369     12.94563      1.40329        -0.000363      0.001256     -0.001031
     -4.09700      9.27246      8.30415         0.000395     -0.002772     -0.004183
      7.01434      5.44024      1.42974        -0.004817      0.002012     -0.002828
      5.03290      1.78092      8.31306        -0.004499      0.003639      0.005899
      5.23268     12.95896      1.42151        -0.003460     -0.000384     -0.005657
      3.21785      9.34856      8.27740         0.001399     -0.001141     -0.001179
      3.82573      5.41392      1.14981        -0.005931     -0.001946      0.002106
      1.82368      1.75774      8.09114         0.011780      0.004829      0.015925
      2.01816     12.91806      1.19213         0.002204     -0.005357      0.017300
      0.00740      9.31294      8.00970        -0.002880     -0.001980     -0.004452
     11.15771      5.38962      1.17284        -0.003420     -0.022875      0.004053
      9.19579      1.74339      8.06362        -0.011502     -0.011291      0.005513
      9.34845     12.92150      1.15175        -0.005344      0.004997     -0.004102
      7.36317      9.24243      8.06454        -0.000866     -0.000036     -0.009533
     -0.23128     -1.52286      5.71435        -0.002990      0.002714     -0.005674
     -2.28687     -5.15925     12.54386         0.007719     -0.001823     -0.001321
     -2.10249      5.97814      5.70655        -0.003950     -0.004644      0.003511
     -4.07243      2.34274     12.58160        -0.006313     -0.004463     -0.006199
      7.13350     -1.56364      5.72915         0.001823     -0.004440     -0.003326
      5.04713     -5.19682     12.60470        -0.007050     -0.007402      0.007399
      5.22032      5.99068      5.71890        -0.000234      0.000309      0.003026
      3.24686      2.34121     12.58337        -0.002448      0.001344     -0.007618
      3.76822      2.44909      1.01820        -0.001460      0.014411      0.003824
      1.76286     -1.20612      8.07488         0.003152      0.009201      0.004318
      1.97721      9.93700      1.07741         0.007104      0.006022     -0.000742
     -0.03497      6.32059      7.95918        -0.003780      0.003416      0.001864
     11.10689      2.40120      1.08323        -0.008921     -0.002789     -0.003636
      9.23226     -1.23978      7.97326         0.003771     -0.002583      0.006136
      9.29582      9.93260      1.07284        -0.004236     -0.004714      0.003609
      7.31347      6.26613      7.95689        -0.000491     -0.002655      0.002894
     -0.22611      1.45792      5.81161        -0.007979     -0.007224     -0.003663
     -2.22706     -2.18365     12.66460        -0.000337      0.003551     -0.012454
     -2.07954      8.95824      5.78036        -0.002640      0.008194      0.005897
     -4.02628      5.30873     12.69301        -0.013786     -0.001841     -0.011742
      7.08841      1.43399      5.82670        -0.000562      0.007245     -0.004613
      5.09857     -2.20921     12.69475         0.000725     -0.002097      0.000537
      5.28658      8.97949      5.80358         0.007522      0.002132      0.004415
      3.28691      5.32899     12.66621        -0.002108      0.004156     -0.003105
      3.60722     -0.16184      2.70865         0.010593     -0.001374     -0.005004
      1.60259     -3.84301      9.63127        -0.000715     -0.000933      0.001420
      1.83270      7.32681      2.73984        -0.002469     -0.002662      0.002128
     -0.15405      3.71445      9.62465         0.003414     -0.001203      0.000403
     10.96185     -0.20667      2.74752        -0.002051     -0.004521     -0.002698
      8.98122     -3.85099      9.62149         0.002989      0.006046      0.000238
      9.15567      7.31624      2.74121        -0.000908      0.002002      0.005486
      7.16819      3.65079      9.62450         0.000915      0.008881      0.005015
     -0.09305      4.06622      4.14396         0.011143     -0.000377     -0.003982
     -2.08044      0.43111     11.00589         0.003485     -0.004049      0.006148
     -1.90986     11.52765      4.09711        -0.000690     -0.007577     -0.003568
     -3.88255      7.91836     11.02189        -0.001648      0.003293     -0.002661
      7.21509      4.05699      4.15465         0.003872      0.000964     -0.003075
      5.25361      0.40427     11.03472         0.003066     -0.001537      0.004525
      5.53710     11.58118      4.12207         0.002580      0.001626      0.001599
      3.43707      7.93748     10.99864        -0.003447     -0.000368      0.001474
     -1.75515     -1.98252      5.83926         0.005441     -0.000990     -0.005338
     -3.80686     -5.62113     12.68265        -0.005074      0.001325      0.001677
     -3.62893      5.53255      5.84444         0.000248      0.000458      0.001264
     -5.59896      1.90377     12.72446        -0.000809     -0.000156      0.001152
      5.70048     -2.16250      5.92325         0.008225      0.003121      0.001699
      3.52661     -5.66182     12.74165         0.002309      0.001890      0.000015
      3.69270      5.55989      5.86619         0.005172      0.000711      0.003490
      1.71892      1.90149     12.71206        -0.002898      0.001452     -0.000526
      5.35539      5.85134      1.02533         0.008735      0.001388     -0.000129
      3.36124      2.16212      7.95851        -0.004459      0.001350     -0.002658
      3.55585     13.33539      1.05797        -0.003962     -0.001754     -0.002352
      1.54582      9.71720      7.89884        -0.000153      0.001858     -0.001655
     12.68382      5.83334      1.03724         0.003179      0.002023      0.000170
     10.70736      2.23869      7.91525         0.007088      0.002935     -0.002573
     10.86872     13.37197      0.99149        -0.003264     -0.001213     -0.001396
      8.89068      9.67311      7.92679        -0.003768      0.005119      0.000421
      3.90648      1.37755      2.20131        -0.005473     -0.008388      0.001060
      1.71224     -2.23881      9.33648        -0.000203      0.001111      0.000730
      2.10052      8.88890      2.30937        -0.001382      0.000787     -0.000499
      0.08090      5.29245      9.21743         0.000103      0.006728     -0.003202
     11.22775      1.36367      2.32857         0.001215     -0.000233     -0.000199
      9.31518     -2.29283      9.21202         0.000372     -0.001183     -0.000367
      9.41133      8.88275      2.30832         0.000413      0.001892     -0.000730
      7.44880      5.21263      9.18739        -0.002454     -0.007762     -0.005489
     -0.33986      2.49802      4.56553         0.002633      0.002494      0.001094
     -2.35151     -1.13284     11.43244         0.003242     -0.002849     -0.000848
     -2.30613      9.97149      4.53445         0.003543      0.005764     -0.002191
     -4.17290      6.36344     11.46554         0.000975      0.001112      0.000308
      6.97290      2.49206      4.59123        -0.001363     -0.004392     -0.002066
      4.97097     -1.15577     11.46647        -0.001999      0.002164     -0.003071
      5.21373     10.02599      4.56199        -0.001583     -0.010690      0.005323
      3.17182      6.36566     11.41787        -0.000644     -0.001141     -0.000003
      5.02845      2.39792      0.06164        -0.000114     -0.002558      0.001470
      3.10801     -1.32775      7.29790        -0.001386     -0.003964      0.000587
      3.23938      9.86559      0.11520        -0.001153      0.001929      0.004153
      1.22859      6.22588      7.00262        -0.000244      0.000967      0.000813
     12.36101      2.31578      0.11328        -0.001807     -0.001557      0.000843
     10.49806     -1.34180      7.01967        -0.000694     -0.006342     -0.004096
     10.55232      9.84296      0.11016         0.000083     -0.000627      0.001756
      8.56756      6.19722      6.98771        -0.001368     -0.000886      0.003219
     -1.50002      1.55050      6.75731         0.000915      0.002841      0.002344
     -3.47497     -2.11056     13.64316        -0.001550      0.001160      0.001309
     -3.31520      8.99411      6.77866         0.003882     -0.003090      0.000838
     -5.29479      5.34228     13.63955        -0.002422      0.000066      0.002190
      5.83554      1.54322      6.79137         0.003577     -0.003032      0.001454
      3.84946     -2.12783     13.66834        -0.005190     -0.002064      0.011081
      4.02406      9.06848      6.75790         0.000371      0.000886      0.003058
      2.02596      5.41738     13.62599        -0.000428     -0.002275     -0.000170
      4.85593     -1.05830      2.12111        -0.011177      0.002928      0.003556
      2.84364     -4.64017      8.92797         0.002727      0.001593      0.001150
      3.05825      6.46457      2.09465        -0.006207      0.003494      0.001888
      1.09256      2.88072      8.99327        -0.004512     -0.002507      0.000118
     12.18704     -1.07040      2.10770        -0.004069      0.004216     -0.001385
     10.19764     -4.75659      9.02332         0.003872     -0.005695      0.003456
     10.38158      6.44179      2.11269        -0.001695      0.002375      0.002663
      8.39355      2.76361      9.01655         0.002519     -0.003174      0.002720
     -1.33552      4.91892      4.76754         0.003903      0.001165     -0.003944
     -3.31577      1.29071     11.62970        -0.000113      0.006767      0.000733
     -3.07024     12.47040      4.76720         0.008117      0.011013      0.002592
     -5.10220      8.82559     11.61226         0.002389      0.005693      0.002118
      5.99049      4.93469      4.77869        -0.003291      0.000109     -0.002933
      4.02887      1.29117     11.64896        -0.002493      0.002412      0.003444
      7.99832     -2.49275      4.73224         0.003018      0.001184     -0.000237
      2.21853      8.80104     11.64960         0.002556     -0.000644     -0.007545
      3.63903     -0.05262      4.27551        -0.003943      0.000375     -0.004639
      1.74883     -3.95054     11.21726         0.000732      0.001221      0.000550
      1.92108      7.26444      4.33412         0.002481      0.002955     -0.007238
     -0.07340      3.64409     11.22417        -0.002481      0.006352     -0.008465
     11.05631     -0.27076      4.34458         0.001726      0.000759     -0.001888
      9.03485     -3.89959     11.22299        -0.003061     -0.000443      0.002361
      9.24971      7.26708      4.33832        -0.003499      0.000186      0.000459
      7.25105      3.61047     11.22338        -0.000193     -0.003464      0.002156
     -0.17264      4.12309      2.54433        -0.002487      0.000538      0.001477
     -2.15760      0.49089      9.40976         0.000544      0.002262     -0.009976
     -2.09674     11.59273      2.49721        -0.004918     -0.004605      0.001529
     -3.96095      7.93745      9.42281         0.003482     -0.005619      0.007010
      7.11824      4.10853      2.55547        -0.000412     -0.001311      0.004401
      5.18742      0.46138      9.44048         0.000936     -0.003555      0.000713
      5.43617     11.61392      2.51931         0.001789     -0.000278     -0.000497
      3.34190      8.00989      9.40355        -0.000080     -0.000178     -0.004169
      3.65516      3.90997      1.72897        -0.002792     -0.019747      0.000467
      1.57566      0.28836      8.73155         0.000351     -0.001740     -0.004444
      1.86185     11.40428      1.76430        -0.002654      0.002889     -0.005709
     -0.16862      7.80524      8.61162        -0.002318      0.003652     -0.000471
     11.00266      3.87952      1.75869         0.002085      0.010358     -0.003993
      9.12810      0.23440      8.66272         0.004096     -0.007266     -0.001072
      9.19320     11.41264      1.73715        -0.000064     -0.005860      0.002761
      7.20496      7.73228      8.65098         0.003841     -0.008102      0.005207
     -0.11179     -0.00879      5.12432         0.001276      0.003272      0.007534
     -2.13805     -3.64840     11.95844        -0.001843      0.002000      0.000200
     -1.94271      7.47772      5.10898         0.002983      0.005101     -0.005208
     -3.89704      3.84578     11.98793         0.004954     -0.006182      0.001479
      7.19212     -0.03192      5.14752         0.001277     -0.000883     -0.001608
      5.19569     -3.68694     12.02376        -0.000984      0.008144      0.002559
      5.38583      7.49786      5.13027         0.003361     -0.003009     -0.001751
      3.39980      3.84998     11.99569        -0.000182      0.001405     -0.000309
      1.30409      4.54325      4.74430        -0.005323     -0.000988     -0.006185
     -0.67917      0.89921     11.60677        -0.002953     -0.001116      0.001345
     -0.46255     11.84867      4.59901         0.014171      0.005203      0.005023
     -2.47070      8.35866     11.62141        -0.003014     -0.008089     -0.003129
      8.62809      4.53073      4.72667         0.000154     -0.000754     -0.000772
      6.66442      0.86016     11.62928        -0.004821     -0.002426     -0.000676
      6.96727     11.99726      4.70457         0.003627     -0.001993     -0.003348
      4.84886      8.38981     11.59057        -0.002801     -0.001654     -0.000275
      2.22355     -0.66907      2.07396         0.001244      0.007652      0.000250
      0.20755     -4.36124      9.05316        -0.003944      0.002402      0.000886
      0.42343      6.86234      2.14915         0.002531      0.004806     -0.002303
     -1.55188      3.23069      9.02674         0.003433      0.002058      0.002868
      9.55386     -0.66528      2.15310         0.003792      0.001161      0.002751
      7.57381     -4.29184      9.01323        -0.003468     -0.003209     -0.001896
      7.74475      6.84623      2.16330         0.000445      0.001913     -0.001072
      5.75484      3.19955      9.04188         0.002662      0.001307     -0.000612
      1.15494      1.77776      6.60458         0.000299      0.005082     -0.004324
     -0.82197     -1.87038     13.42380        -0.000629     -0.000955     -0.001310
     -0.67771      9.30078      6.53101        -0.003855     -0.000524     -0.003639
     -2.63039      5.62971     13.46301         0.007113      0.002101     -0.001656
      8.49513      1.74369      6.59439         0.002032     -0.002990      0.004671
      6.50535     -1.89894     13.45305        -0.002219      0.003159     -0.005484
      6.68181      9.26802      6.58824        -0.005142      0.000711      0.000880
      4.68170      5.64330     13.43693         0.001181      0.003783     -0.002605
      2.36049      2.15073      0.26085        -0.002645      0.000824     -0.002736
      0.41426     -1.51426      7.20343        -0.006684      0.005552      0.001466
      0.58404      9.62019      0.29935         0.001172      0.000300      0.000455
     -1.42351      5.96748      7.18705         0.002571      0.002683     -0.002090
      9.70617      2.08483      0.32176         0.001934      0.004117      0.001888
      7.85948     -1.52053      7.18921        -0.002239     -0.002350     -0.004370
      7.89345      9.62389      0.30637         0.003750      0.001727      0.003555
      5.91049      5.96101      7.19539        -0.002688     -0.000340      0.001779
      3.84873     -1.56406      5.49517         0.002099     -0.006526     -0.001719
 -----------------------------------------------------------------------------------
    total drift:                                0.035760     -0.006868      0.062856


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49897800 eV

  energy  without entropy=    -2093.49897800  energy(sigma->0) =    -2093.49897800



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


    POTLOK:  cpu time      2.8711: real time      2.9249


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.502E-03   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      5.6814: real time      6.9677
    FEWALD:  cpu time      0.0122: real time      0.0123

 real space projection operators:
  total allocation   :      20738.48 KBytes
  max/ min on nodes  :       1244.02        469.04

    ORTHCH:  cpu time      0.5621: real time      0.5668
    POTLOK:  cpu time      2.8850: real time      2.8980
    EDDIAG:  cpu time    324.7267: real time    326.4589
    CHARGE:  cpu time      1.1337: real time      1.1392
 writing wavefunctions
     LOOP+:  cpu time   3910.4228: real time   3954.7617


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




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


    POTLOK:  cpu time      0.1771: real time      0.1780
    SETDIJ:  cpu time      2.6906: real time      2.7001
    TRIAL :  cpu time    271.1012: real time    272.5599
    CORREC:  cpu time    272.3514: real time    273.5405
    CHARGE:  cpu time      0.1708: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time    546.5049: real time    549.1639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9636394E-02  (-0.7672798E-02)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3300411 magnetization       2.8713851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.66064995
  -Hartree energ DENC   =    -27092.53617722
  -exchange      EXHF   =      4808.53415513
  -V(xc)+E(xc)   XCENC  =      1971.02231095
  PAW double counting   =    319229.04822012  -318351.43767583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.23724337
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.48934106 eV

  energy without entropy =    -2093.48934106  energy(sigma->0) =    -2093.48934106
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1811: real time      0.1818
    SETDIJ:  cpu time      2.6912: real time      2.6996
    TRIAL :  cpu time    270.3619: real time    271.5838
    CORREC:  cpu time    272.0451: real time    273.2402
    CHARGE:  cpu time      0.1707: real time      0.1715
    --------------------------------------------
      LOOP:  cpu time    545.4612: real time    547.8893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7672877E-02  (-0.1398286E-02)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3301561 magnetization       2.8714392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.66064995
  -Hartree energ DENC   =    -27092.52312137
  -exchange      EXHF   =      4808.53346669
  -V(xc)+E(xc)   XCENC  =      1971.02237126
  PAW double counting   =    319233.42958415  -318355.81902466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.25735915
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49701394 eV

  energy without entropy =    -2093.49701394  energy(sigma->0) =    -2093.49701394
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1822: real time      0.1830
    SETDIJ:  cpu time      2.6888: real time      2.6966
    TRIAL :  cpu time    269.9209: real time    271.1059
    CORREC:  cpu time    290.4219: real time    291.7258
    CHARGE:  cpu time      0.1705: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time    563.3854: real time    565.8908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1398285E-02  (-0.2793273E-03)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3301185 magnetization       2.8714181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.66064995
  -Hartree energ DENC   =    -27092.57154133
  -exchange      EXHF   =      4808.53536995
  -V(xc)+E(xc)   XCENC  =      1971.02318070
  PAW double counting   =    319226.37424439  -318348.76481362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21192147
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49841222 eV

  energy without entropy =    -2093.49841222  energy(sigma->0) =    -2093.49841222
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1810: real time      0.1818
    SETDIJ:  cpu time      2.6923: real time      2.7007
    TRIAL :  cpu time    269.4120: real time    270.5676
    CORREC:  cpu time    271.7543: real time    272.9518
    CHARGE:  cpu time      0.1676: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time    544.2082: real time    546.5777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2793349E-03  (-0.6054257E-04)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3301139 magnetization       2.8714247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.66064995
  -Hartree energ DENC   =    -27092.55878709
  -exchange      EXHF   =      4808.53409456
  -V(xc)+E(xc)   XCENC  =      1971.02248201
  PAW double counting   =    319221.49613383  -318343.88594031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22374371
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49869156 eV

  energy without entropy =    -2093.49869156  energy(sigma->0) =    -2093.49869156
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1823: real time      0.1831
    SETDIJ:  cpu time      2.6939: real time      2.7023
    TRIAL :  cpu time    268.5683: real time    269.9048
    CORREC:  cpu time    271.4455: real time    272.6961
    CHARGE:  cpu time      0.1729: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time    543.0639: real time    545.6727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6055362E-04  (-0.1755814E-04)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3301522 magnetization       2.8714280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.66064995
  -Hartree energ DENC   =    -27092.56232867
  -exchange      EXHF   =      4808.53490422
  -V(xc)+E(xc)   XCENC  =      1971.02275632
  PAW double counting   =    319222.75416001  -318345.14388229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22143085
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49875211 eV

  energy without entropy =    -2093.49875211  energy(sigma->0) =    -2093.49875211
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


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




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


    POTLOK:  cpu time      0.1763: real time      0.1774
    SETDIJ:  cpu time      2.6888: real time      2.7015
    TRIAL :  cpu time    265.8048: real time    267.3563
    CORREC:  cpu time    267.7690: real time    269.2235
    CHARGE:  cpu time      0.1705: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time    536.6222: real time    539.6438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9636949E-02  (-0.7673246E-02)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3300411 magnetization       2.8713851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.66064548
  -Hartree energ DENC   =    -27092.53617959
  -exchange      EXHF   =      4808.53415531
  -V(xc)+E(xc)   XCENC  =      1971.02231103
  PAW double counting   =    319229.04807059  -318351.43752626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.23724521
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.48934051 eV

  energy without entropy =    -2093.48934051  energy(sigma->0) =    -2093.48934051
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1844: real time      0.1854
    SETDIJ:  cpu time      2.6986: real time      2.7100
    TRIAL :  cpu time    265.2727: real time    266.5903
    CORREC:  cpu time    267.6197: real time    268.9153
    CHARGE:  cpu time      0.1698: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time    535.9471: real time    538.5856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7673324E-02  (-0.1398362E-02)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3301561 magnetization       2.8714392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.66064548
  -Hartree energ DENC   =    -27092.52312453
  -exchange      EXHF   =      4808.53346695
  -V(xc)+E(xc)   XCENC  =      1971.02237140
  PAW double counting   =    319233.42984756  -318355.81928814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.25736069
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49701383 eV

  energy without entropy =    -2093.49701383  energy(sigma->0) =    -2093.49701383
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1837: real time      0.1848
    SETDIJ:  cpu time      2.6969: real time      2.7095
    TRIAL :  cpu time    265.7325: real time    267.0344
    CORREC:  cpu time    266.8267: real time    268.1901
    CHARGE:  cpu time      0.1701: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time    535.6110: real time    538.3022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1398361E-02  (-0.2793440E-03)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3301186 magnetization       2.8714181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.66064548
  -Hartree energ DENC   =    -27092.57154362
  -exchange      EXHF   =      4808.53537017
  -V(xc)+E(xc)   XCENC  =      1971.02318080
  PAW double counting   =    319226.37455629  -318348.76512554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21192391
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49841219 eV

  energy without entropy =    -2093.49841219  energy(sigma->0) =    -2093.49841219
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1791: real time      0.1800
    SETDIJ:  cpu time      2.6978: real time      2.7087
    TRIAL :  cpu time    264.9183: real time    266.2974
    CORREC:  cpu time    269.4197: real time    270.7428
    CHARGE:  cpu time      0.1695: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time    537.3849: real time    540.1183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2793519E-03  (-0.6054548E-04)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3301139 magnetization       2.8714247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.66064548
  -Hartree energ DENC   =    -27092.55879108
  -exchange      EXHF   =      4808.53409491
  -V(xc)+E(xc)   XCENC  =      1971.02248216
  PAW double counting   =    319221.49628122  -318343.88608769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22374469
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49869154 eV

  energy without entropy =    -2093.49869154  energy(sigma->0) =    -2093.49869154
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1792: real time      0.1802
    SETDIJ:  cpu time      2.6864: real time      2.6971
    TRIAL :  cpu time    266.1296: real time    267.4265
    CORREC:  cpu time    268.1869: real time    269.5139
    CHARGE:  cpu time      0.1699: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time    537.3531: real time    540.0014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6055646E-04  (-0.1755899E-04)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3301522 magnetization       2.8714280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.66064548
  -Hartree energ DENC   =    -27092.56233209
  -exchange      EXHF   =      4808.53490449
  -V(xc)+E(xc)   XCENC  =      1971.02275643
  PAW double counting   =    319222.75425351  -318345.14397579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22143227
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49875210 eV

  energy without entropy =    -2093.49875210  energy(sigma->0) =    -2093.49875210
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1810: real time      0.1820
    SETDIJ:  cpu time      2.6791: real time      2.6901
    TRIAL :  cpu time    268.4644: real time    270.1261
    CORREC:  cpu time    269.0852: real time    270.5180
    CHARGE:  cpu time      0.1703: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time    540.5810: real time    543.6997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1755479E-04  (-0.5427932E-05)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3301616 magnetization       2.8714262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.66064548
  -Hartree energ DENC   =    -27092.56198111
  -exchange      EXHF   =      4808.53520509
  -V(xc)+E(xc)   XCENC  =      1971.02283215
  PAW double counting   =    319225.33224920  -318347.72214622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22200239
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49876966 eV

  energy without entropy =    -2093.49876966  energy(sigma->0) =    -2093.49876966
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1790: real time      0.1800
    SETDIJ:  cpu time      2.6706: real time      2.6821
    TRIAL :  cpu time    267.0145: real time    268.3714
    CORREC:  cpu time    306.2689: real time    310.3283
    CHARGE:  cpu time      1.6348: real time      1.6432
    --------------------------------------------
      LOOP:  cpu time    577.7687: real time    583.2136

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5422939E-05  (-0.2190858E-05)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3301597 magnetization       2.8714278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.66064548
  -Hartree energ DENC   =    -27092.56096567
  -exchange      EXHF   =      4808.53527614
  -V(xc)+E(xc)   XCENC  =      1971.02282523
  PAW double counting   =    319226.62059873  -318349.01037093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22321220
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49877508 eV

  energy without entropy =    -2093.49877508  energy(sigma->0) =    -2093.49877508
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3203: real time      0.3220
    SETDIJ:  cpu time      2.6788: real time      2.6900
    TRIAL :  cpu time    267.1011: real time    268.4034
    CORREC:  cpu time    269.5822: real time    270.8910
    CHARGE:  cpu time      0.1697: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time    539.9244: real time    542.5508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2190478E-05  (-0.1002395E-05)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3301567 magnetization       2.8714288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.66064548
  -Hartree energ DENC   =    -27092.56149766
  -exchange      EXHF   =      4808.53536403
  -V(xc)+E(xc)   XCENC  =      1971.02284255
  PAW double counting   =    319226.71912605  -318349.10885662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22282924
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49877727 eV

  energy without entropy =    -2093.49877727  energy(sigma->0) =    -2093.49877727
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1795: real time      0.1804
    SETDIJ:  cpu time      2.6715: real time      2.6826
    TRIAL :  cpu time    305.1802: real time    309.7487
    CORREC:  cpu time    267.0820: real time    268.4194
    CHARGE:  cpu time      0.1676: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time    575.2814: real time    581.2232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1002380E-05  (-0.4521457E-06)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3301546 magnetization       2.8714292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.66064548
  -Hartree energ DENC   =    -27092.56084486
  -exchange      EXHF   =      4808.53531110
  -V(xc)+E(xc)   XCENC  =      1971.02280831
  PAW double counting   =    319226.22450042  -318348.61428087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22334599
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49877827 eV

  energy without entropy =    -2093.49877827  energy(sigma->0) =    -2093.49877827
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1800: real time      0.1809
    SETDIJ:  cpu time      2.6790: real time      2.6901
    TRIAL :  cpu time    267.3576: real time    268.7197
    CORREC:  cpu time    267.2147: real time    268.5439
    EDDIAG:  cpu time    265.1514: real time    266.4809
    CHARGE:  cpu time      0.1698: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time    802.7534: real time    806.7982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4521344E-06  (-0.2230326E-06)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3301560 magnetization       2.8714294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.66064548
  -Hartree energ DENC   =    -27092.55986715
  -exchange      EXHF   =      4808.53526507
  -V(xc)+E(xc)   XCENC  =      1971.02277581
  PAW double counting   =    319225.78720511  -318348.17697814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22423840
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49877872 eV

  energy without entropy =    -2093.49877872  energy(sigma->0) =    -2093.49877872
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9110


 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  -5.0336       2  -5.2482       3  -4.6996       4  -5.3196       5  -5.3582
       6  -5.3633       7  -5.2091       8  -5.3664       9  -5.3311      10  -5.2389
      11  -5.2802      12  -5.3393      13  -5.3485      14  -4.7257      15  -5.3493
      16  -5.3469      17 -70.7534      18 -70.8669      19 -70.9376      20 -70.8036
      21 -70.9001      22 -70.9078      23 -70.9041      24 -70.9304      25 -70.8975
      26 -70.7006      27 -70.8065      28 -70.9155      29 -70.8046      30 -70.9177
      31 -70.8534      32 -82.1326      33 -82.0203      34 -82.0556      35 -82.0583
      36 -82.1771      37 -82.1276      38 -82.1190      39 -82.0821      40 -81.8700
      41 -82.1352      42 -82.1089      43 -82.1391      44 -81.3952      45 -82.1424
      46 -82.1284      47 -82.1721      48 -81.9135      49 -81.4303      50 -82.1030
      51 -82.1241      52 -82.1605      53 -81.9519      54 -82.1412      55 -82.1410
      56 -82.0447      57 -82.1706      58 -81.9820      59 -82.0955      60 -82.0028
      61 -82.1188      62 -82.0693      63 -82.1650      64 -81.1404      65 -81.6010
      66 -81.7526      67 -81.8019      68 -81.7864      69 -81.7465      70 -81.8265
      71 -81.8041      72 -81.7640      73 -81.7929      74 -81.0923      75 -81.8101
      76 -81.7893      77 -81.7672      78 -81.6457      79 -81.7990      80 -63.3461
      81 -63.5713      82 -63.5666      83 -63.5855      84 -62.2044      85 -63.5733
      86 -63.5311      87 -63.5977      88 -63.5825      89 -63.4651      90 -63.5330
      91 -63.4090      92 -63.5906      93 -63.5605      94 -63.4966      95 -63.5023
      96 -64.0211      97 -64.0614      98 -64.3374      99 -64.3933     100 -64.3945
     101 -64.3156     102 -64.4081     103 -64.4203     104 -64.3362     105 -64.4056
     106 -64.0852     107 -64.3993     108 -64.3279     109 -64.3542     110 -64.3115
     111 -64.4180     112 -63.3685     113 -62.2013     114 -63.4796     115 -63.4514
     116 -63.4998     117 -63.3858     118 -63.4717     119 -63.4990     120 -63.4338
     121 -63.5126     122 -63.3774     123 -63.3890     124 -63.3400     125 -63.4617
     126 -63.3597     127 -63.4990     128 -64.0163     129 -64.1508     130 -64.2708
     131 -64.2330     132 -64.2645     133 -64.2242     134 -64.3109     135 -64.2903
     136 -64.2665     137 -64.2863     138 -63.9277     139 -64.3096     140 -64.2626
     141 -64.2913     142 -63.9232     143 -64.2764     144 -62.0195     145 -63.0992
     146 -63.1727     147 -63.2925     148 -63.2290     149 -63.2207     150 -63.2665
     151 -63.2740     152 -63.2575     153 -63.2419     154 -62.9261     155 -63.2530
     156 -63.2480     157 -63.1580     158 -63.1980     159 -63.2168     160 -64.2169
     161 -64.0146     162 -64.2082     163 -64.2041     164 -64.3173     165 -64.2311
     166 -64.2620     167 -64.2693     168 -64.1217     169 -64.2974     170 -64.1919
     171 -64.2787     172 -63.9632     173 -64.2538     174 -64.2451     175 -64.3210
     176 -63.1974     177 -63.2571     178 -61.9088     179 -63.2658     180 -63.2450
     181 -63.2470     182 -63.1395     183 -63.2510     184 -62.9606     185 -63.1409
     186 -63.2310     187 -63.2638     188 -63.2260     189 -63.1549     190 -63.2601
     191 -63.2054     192 -64.2476     193 -64.3914     194 -64.1975     195 -64.3191
     196 -64.3080     197 -64.3663     198 -64.2968     199 -64.3737     200 -64.3087
     201 -64.0493     202 -64.3592     203 -64.3404     204 -64.3633     205 -63.9943
     206 -64.3769     207 -64.3631     208 -36.5456



 E-fermi :   2.3210     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2959911852

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8134      1.00000
      2     -23.7826      1.00000
      3     -23.7388      1.00000
      4     -23.6799      1.00000
      5     -23.6721      1.00000
      6     -23.6444      1.00000
      7     -23.5536      1.00000
      8     -23.4987      1.00000
      9     -23.4017      1.00000
     10     -23.3696      1.00000
     11     -23.3404      1.00000
     12     -23.3138      1.00000
     13     -23.2950      1.00000
     14     -23.2601      1.00000
     15     -23.2311      1.00000
     16     -23.2149      1.00000
     17     -23.1045      1.00000
     18     -23.0733      1.00000
     19     -23.0512      1.00000
     20     -23.0373      1.00000
     21     -23.0277      1.00000
     22     -23.0090      1.00000
     23     -23.0018      1.00000
     24     -22.9750      1.00000
     25     -22.9205      1.00000
     26     -22.8867      1.00000
     27     -22.8763      1.00000
     28     -22.8693      1.00000
     29     -22.6595      1.00000
     30     -22.6083      1.00000
     31     -22.5798      1.00000
     32     -22.5169      1.00000
     33     -22.4812      1.00000
     34     -22.4277      1.00000
     35     -22.4102      1.00000
     36     -22.3732      1.00000
     37     -22.3614      1.00000
     38     -22.3302      1.00000
     39     -22.3053      1.00000
     40     -22.2942      1.00000
     41     -22.2834      1.00000
     42     -22.2722      1.00000
     43     -22.2311      1.00000
     44     -22.1942      1.00000
     45     -21.9347      1.00000
     46     -21.9327      1.00000
     47     -21.9299      1.00000
     48     -21.9221      1.00000
     49     -21.9144      1.00000
     50     -21.9122      1.00000
     51     -21.8977      1.00000
     52     -21.8941      1.00000
     53     -21.8938      1.00000
     54     -21.8931      1.00000
     55     -21.8724      1.00000
     56     -21.8675      1.00000
     57     -21.8528      1.00000
     58     -21.8172      1.00000
     59     -21.7752      1.00000
     60     -21.7578      1.00000
     61     -21.7384      1.00000
     62     -21.7246      1.00000
     63     -21.7054      1.00000
     64     -21.6887      1.00000
     65     -21.6289      1.00000
     66     -21.5863      1.00000
     67     -21.5698      1.00000
     68     -21.5591      1.00000
     69     -21.5439      1.00000
     70     -21.4869      1.00000
     71     -21.4707      1.00000
     72     -21.4657      1.00000
     73     -21.4548      1.00000
     74     -21.4435      1.00000
     75     -21.4311      1.00000
     76     -21.4118      1.00000
     77     -21.3842      1.00000
     78     -21.3702      1.00000
     79     -21.3496      1.00000
     80     -21.3057      1.00000
     81     -21.2555      1.00000
     82     -21.2172      1.00000
     83     -21.1943      1.00000
     84     -21.1621      1.00000
     85     -21.1422      1.00000
     86     -21.1387      1.00000
     87     -21.1307      1.00000
     88     -21.1081      1.00000
     89     -21.1039      1.00000
     90     -21.0948      1.00000
     91     -21.0877      1.00000
     92     -21.0777      1.00000
     93     -21.0710      1.00000
     94     -21.0581      1.00000
     95     -21.0499      1.00000
     96     -21.0459      1.00000
     97     -21.0376      1.00000
     98     -21.0256      1.00000
     99     -21.0204      1.00000
    100     -21.0155      1.00000
    101     -21.0084      1.00000
    102     -20.9866      1.00000
    103     -20.9822      1.00000
    104     -20.9806      1.00000
    105     -20.9623      1.00000
    106     -20.9539      1.00000
    107     -20.9354      1.00000
    108     -20.9072      1.00000
    109     -20.8528      1.00000
    110     -20.8474      1.00000
    111     -20.8207      1.00000
    112     -20.8177      1.00000
    113     -20.8041      1.00000
    114     -20.7992      1.00000
    115     -20.7871      1.00000
    116     -20.7390      1.00000
    117     -20.6862      1.00000
    118     -20.6741      1.00000
    119     -20.6440      1.00000
    120     -20.6332      1.00000
    121     -20.6208      1.00000
    122     -20.6197      1.00000
    123     -20.6153      1.00000
    124     -20.6021      1.00000
    125     -20.0027      1.00000
    126     -19.8935      1.00000
    127     -19.7232      1.00000
    128     -19.5745      1.00000
    129     -13.6483      1.00000
    130     -13.6424      1.00000
    131     -13.6366      1.00000
    132     -13.6269      1.00000
    133     -13.6247      1.00000
    134     -13.6226      1.00000
    135     -13.6211      1.00000
    136     -13.6177      1.00000
    137     -13.6134      1.00000
    138     -13.6114      1.00000
    139     -13.6084      1.00000
    140     -13.6033      1.00000
    141     -13.6012      1.00000
    142     -13.5996      1.00000
    143     -13.5930      1.00000
    144     -13.5917      1.00000
    145     -13.5799      1.00000
    146     -13.5758      1.00000
    147     -13.5710      1.00000
    148     -13.5692      1.00000
    149     -13.5642      1.00000
    150     -13.5638      1.00000
    151     -13.5544      1.00000
    152     -13.5512      1.00000
    153     -13.5502      1.00000
    154     -13.5428      1.00000
    155     -13.5354      1.00000
    156     -13.5332      1.00000
    157     -13.5295      1.00000
    158     -13.5286      1.00000
    159     -13.5211      1.00000
    160     -13.4999      1.00000
    161     -13.4966      1.00000
    162     -13.4879      1.00000
    163     -13.4813      1.00000
    164     -13.4662      1.00000
    165     -13.4632      1.00000
    166     -13.4440      1.00000
    167     -13.4148      1.00000
    168     -13.3289      1.00000
    169     -13.3106      1.00000
    170     -13.2175      1.00000
    171     -13.0339      1.00000
    172     -13.0092      1.00000
    173     -12.9873      1.00000
    174     -12.9848      1.00000
    175     -12.9488      1.00000
    176     -12.9042      1.00000
    177     -11.5989      1.00000
    178     -11.4493      1.00000
    179     -11.4232      1.00000
    180     -11.3072      1.00000
    181     -11.0289      1.00000
    182     -10.9172      1.00000
    183     -10.8888      1.00000
    184     -10.8259      1.00000
    185     -10.7850      1.00000
    186     -10.7782      1.00000
    187     -10.7268      1.00000
    188     -10.6895      1.00000
    189     -10.6172      1.00000
    190     -10.5941      1.00000
    191     -10.5807      1.00000
    192     -10.4518      1.00000
    193     -10.2029      1.00000
    194     -10.1375      1.00000
    195     -10.0962      1.00000
    196     -10.0712      1.00000
    197     -10.0091      1.00000
    198      -9.9844      1.00000
    199      -9.9544      1.00000
    200      -9.8976      1.00000
    201      -9.8676      1.00000
    202      -9.8297      1.00000
    203      -9.7760      1.00000
    204      -9.7169      1.00000
    205      -9.2611      1.00000
    206      -9.0910      1.00000
    207      -8.9764      1.00000
    208      -8.9734      1.00000
    209      -8.9421      1.00000
    210      -8.9030      1.00000
    211      -8.8729      1.00000
    212      -8.8365      1.00000
    213      -8.8030      1.00000
    214      -8.7739      1.00000
    215      -8.7244      1.00000
    216      -8.6685      1.00000
    217      -8.5823      1.00000
    218      -8.4872      1.00000
    219      -8.4148      1.00000
    220      -8.3905      1.00000
    221      -8.2257      1.00000
    222      -8.1683      1.00000
    223      -8.1210      1.00000
    224      -8.0668      1.00000
    225      -8.0389      1.00000
    226      -8.0302      1.00000
    227      -8.0126      1.00000
    228      -8.0088      1.00000
    229      -7.9804      1.00000
    230      -7.9608      1.00000
    231      -7.9479      1.00000
    232      -7.9261      1.00000
    233      -7.8896      1.00000
    234      -7.8808      1.00000
    235      -7.8651      1.00000
    236      -7.8540      1.00000
    237      -7.8287      1.00000
    238      -7.8055      1.00000
    239      -7.7672      1.00000
    240      -7.7483      1.00000
    241      -7.7239      1.00000
    242      -7.7129      1.00000
    243      -7.6506      1.00000
    244      -7.6136      1.00000
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    680      10.6862      0.00000
 Fermi energy:         2.3210362858

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8134      1.00000
      2     -23.7825      1.00000
      3     -23.7387      1.00000
      4     -23.6796      1.00000
      5     -23.6721      1.00000
      6     -23.6444      1.00000
      7     -23.5531      1.00000
      8     -23.4979      1.00000
      9     -23.4017      1.00000
     10     -23.3696      1.00000
     11     -23.3404      1.00000
     12     -23.3136      1.00000
     13     -23.2946      1.00000
     14     -23.2598      1.00000
     15     -23.2306      1.00000
     16     -23.2136      1.00000
     17     -23.1045      1.00000
     18     -23.0732      1.00000
     19     -23.0512      1.00000
     20     -23.0372      1.00000
     21     -23.0276      1.00000
     22     -23.0079      1.00000
     23     -23.0016      1.00000
     24     -22.9748      1.00000
     25     -22.9193      1.00000
     26     -22.8856      1.00000
     27     -22.8743      1.00000
     28     -22.8668      1.00000
     29     -22.6594      1.00000
     30     -22.6077      1.00000
     31     -22.5796      1.00000
     32     -22.5159      1.00000
     33     -22.4810      1.00000
     34     -22.4275      1.00000
     35     -22.4101      1.00000
     36     -22.3731      1.00000
     37     -22.3612      1.00000
     38     -22.3296      1.00000
     39     -22.3047      1.00000
     40     -22.2932      1.00000
     41     -22.2812      1.00000
     42     -22.2708      1.00000
     43     -22.2294      1.00000
     44     -22.1919      1.00000
     45     -21.9347      1.00000
     46     -21.9327      1.00000
     47     -21.9299      1.00000
     48     -21.9221      1.00000
     49     -21.9144      1.00000
     50     -21.9122      1.00000
     51     -21.8977      1.00000
     52     -21.8941      1.00000
     53     -21.8938      1.00000
     54     -21.8931      1.00000
     55     -21.8724      1.00000
     56     -21.8675      1.00000
     57     -21.8527      1.00000
     58     -21.8171      1.00000
     59     -21.7748      1.00000
     60     -21.7569      1.00000
     61     -21.7376      1.00000
     62     -21.7236      1.00000
     63     -21.7043      1.00000
     64     -21.6880      1.00000
     65     -21.6276      1.00000
     66     -21.5861      1.00000
     67     -21.5697      1.00000
     68     -21.5590      1.00000
     69     -21.5437      1.00000
     70     -21.4867      1.00000
     71     -21.4706      1.00000
     72     -21.4655      1.00000
     73     -21.4548      1.00000
     74     -21.4434      1.00000
     75     -21.4311      1.00000
     76     -21.4117      1.00000
     77     -21.3840      1.00000
     78     -21.3700      1.00000
     79     -21.3494      1.00000
     80     -21.3055      1.00000
     81     -21.2553      1.00000
     82     -21.2172      1.00000
     83     -21.1942      1.00000
     84     -21.1620      1.00000
     85     -21.1422      1.00000
     86     -21.1387      1.00000
     87     -21.1305      1.00000
     88     -21.1080      1.00000
     89     -21.1038      1.00000
     90     -21.0945      1.00000
     91     -21.0877      1.00000
     92     -21.0775      1.00000
     93     -21.0708      1.00000
     94     -21.0581      1.00000
     95     -21.0498      1.00000
     96     -21.0458      1.00000
     97     -21.0375      1.00000
     98     -21.0255      1.00000
     99     -21.0203      1.00000
    100     -21.0155      1.00000
    101     -21.0081      1.00000
    102     -20.9866      1.00000
    103     -20.9821      1.00000
    104     -20.9803      1.00000
    105     -20.9617      1.00000
    106     -20.9536      1.00000
    107     -20.9349      1.00000
    108     -20.9070      1.00000
    109     -20.8528      1.00000
    110     -20.8473      1.00000
    111     -20.8205      1.00000
    112     -20.8177      1.00000
    113     -20.8040      1.00000
    114     -20.7990      1.00000
    115     -20.7870      1.00000
    116     -20.7354      1.00000
    117     -20.6862      1.00000
    118     -20.6741      1.00000
    119     -20.6440      1.00000
    120     -20.6332      1.00000
    121     -20.6203      1.00000
    122     -20.6196      1.00000
    123     -20.6152      1.00000
    124     -20.5971      1.00000
    125     -19.8994      1.00000
    126     -19.7853      1.00000
    127     -19.6134      1.00000
    128     -19.4612      1.00000
    129     -13.6483      1.00000
    130     -13.6424      1.00000
    131     -13.6366      1.00000
    132     -13.6269      1.00000
    133     -13.6247      1.00000
    134     -13.6226      1.00000
    135     -13.6211      1.00000
    136     -13.6177      1.00000
    137     -13.6134      1.00000
    138     -13.6114      1.00000
    139     -13.6084      1.00000
    140     -13.6033      1.00000
    141     -13.6012      1.00000
    142     -13.5996      1.00000
    143     -13.5930      1.00000
    144     -13.5917      1.00000
    145     -13.5799      1.00000
    146     -13.5758      1.00000
    147     -13.5710      1.00000
    148     -13.5692      1.00000
    149     -13.5642      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
-14.123   0.007  -0.014 -13.170   0.006  -0.012   0.004  -0.007
  0.007 -14.170  -0.004   0.006 -13.213  -0.004  -0.001   0.001
 -0.014  -0.004 -14.179  -0.012  -0.004 -13.221   0.001  -0.001
-13.170   0.006  -0.012 -12.280   0.006  -0.011   0.004  -0.007
  0.006 -13.213  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.221  -0.011  -0.003 -12.326   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.676
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.123   0.007  -0.014 -13.170   0.006  -0.012   0.004  -0.007
  0.007 -14.170  -0.004   0.006 -13.213  -0.004  -0.001   0.001
 -0.014  -0.004 -14.179  -0.012  -0.004 -13.221   0.001  -0.001
-13.170   0.006  -0.012 -12.280   0.006  -0.011   0.004  -0.007
  0.006 -13.213  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.221  -0.011  -0.003 -12.326   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.676
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.080
  0.182   2.592  -0.022  -0.182  -0.629   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.450   0.116   0.017  -0.493   0.025  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.132   0.181  -0.103  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.629   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.022   0.002   0.029
  0.116   0.017  -0.493  -0.103  -0.012   0.551  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.025  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.022   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.080  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.054   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.665   1.028   0.000   1.694
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.695
   44        0.673   1.041   0.000   1.714
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.694
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.694
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.710
   65        0.669   1.032   0.000   1.701
   66        0.668   1.028   0.000   1.696
   67        0.668   1.028   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.693
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.029   0.000   1.697
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.698
   79        0.667   1.026   0.000   1.694
   80        1.558   3.704   0.000   5.261
   81        1.557   3.698   0.000   5.255
   82        1.557   3.699   0.000   5.256
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.208
   85        1.557   3.698   0.000   5.255
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.697   0.000   5.254
   89        1.556   3.700   0.000   5.257
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.302
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.558   3.732   0.000   5.290
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.290
  108        1.557   3.730   0.000   5.286
  109        1.557   3.730   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.208
  114        1.557   3.702   0.000   5.260
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.258
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.557   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.706   0.000   5.263
  123        1.558   3.704   0.000   5.263
  124        1.557   3.706   0.000   5.264
  125        1.557   3.705   0.000   5.262
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.305
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.750   0.000   5.306
  138        1.556   3.748   0.000   5.304
  139        1.556   3.748   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.248
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.688   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  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        1.562   3.725   0.000   5.287
  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   3.724   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.726   0.000   5.287
  174        1.561   3.724   0.000   5.284
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.256
  177        1.560   3.696   0.000   5.256
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.695   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.695   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.734   0.000   5.293
  193        1.559   3.732   0.000   5.291
  194        1.559   3.732   0.000   5.291
  195        1.559   3.730   0.000   5.289
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.293
  198        1.560   3.736   0.000   5.296
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.734   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.745   0.000   5.307
  206        1.560   3.734   0.000   5.293
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.822
--------------------------------------------------
tot        238.748 628.798   6.621 874.167



 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  -0.001
   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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000  -0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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  -0.000   0.000  -0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.631   3.834

    FORLOC:  cpu time      0.0166: real time      0.0166
    FORHF :  cpu time    504.9118: real time    507.2373
    FORNL :  cpu time      0.8148: real time      0.8186
    STRESS:  cpu time      2.4610: real time      2.4723
    FORCOR:  cpu time      0.1927: real time      0.1937
    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  -14575.29109-13303.56034-14594.47109   299.67447  -194.56550   907.56627
  Hartree  8665.80388  9791.41045  8635.34546   187.21793  -163.05199   714.76543
  E(xc)   -3265.50845 -3261.20513 -3264.09817    -1.15237    -0.13510     0.29187
  Local   -9926.25140-12304.03494 -9850.98566  -485.80370   363.84261 -1619.00841
  n-local  -524.32342  -580.47000  -546.44983    14.99460     1.04338    -2.29101
  augment   648.52877   655.88314   648.77398    -3.31503     0.35718    -1.08863
  Kinetic 19640.51716 19656.55528 19643.72914    -7.01517     3.32140    -1.83930
  Fock    -3097.00476 -3093.46366 -3094.37081    -1.10634    -1.46417     1.21862
  -------------------------------------------------------------------------------------
  Total     -36.30892   -41.66481   -25.30659     3.49440     9.34780    -0.38517
  in kB     -19.19438   -22.02572   -13.37809     1.84728     4.94163    -0.20362
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.128E+01 -.446E+02 0.292E+02   -.156E+01 0.430E+02 -.289E+02   0.204E+00 0.123E+01 -.209E+00
   -.361E+01 -.748E+01 0.955E+01   0.325E+01 0.706E+01 -.949E+01   0.270E+00 0.314E+00 -.446E-01
   -.296E+02 0.480E+02 0.332E+02   0.283E+02 -.464E+02 -.325E+02   0.956E+00 -.117E+01 -.507E+00
   0.123E+01 -.113E+02 0.297E+02   -.153E+01 0.109E+02 -.291E+02   0.218E+00 0.242E+00 -.409E+00
   0.796E+01 -.752E+01 0.342E+02   -.817E+01 0.723E+01 -.336E+02   0.158E+00 0.218E+00 -.435E+00
   0.964E+01 -.277E+01 0.209E+02   -.994E+01 0.246E+01 -.205E+02   0.223E+00 0.232E+00 -.295E+00
   0.188E+02 0.345E+01 0.225E+02   -.190E+02 -.349E+01 -.221E+02   0.141E+00 0.252E-01 -.300E+00
   0.836E+01 -.710E+01 0.298E+02   -.864E+01 0.681E+01 -.292E+02   0.209E+00 0.210E+00 -.456E+00
   0.682E+01 -.490E+01 -.215E+02   -.632E+01 0.491E+01 0.211E+02   -.366E+00 -.851E-02 0.304E+00
   0.770E+01 0.113E+02 -.311E+02   -.730E+01 -.110E+02 0.304E+02   -.286E+00 -.209E+00 0.529E+00
   -.844E+01 0.211E+02 -.187E+02   0.862E+01 -.205E+02 0.184E+02   -.134E+00 -.437E+00 0.249E+00
   -.462E+00 0.658E+01 -.274E+02   0.812E+00 -.628E+01 0.268E+02   -.258E+00 -.223E+00 0.430E+00
   -.187E+02 -.675E+01 -.168E+02   0.188E+02 0.686E+01 0.166E+02   -.731E-01 -.799E-01 0.175E+00
   -.248E+02 0.206E+02 -.787E+02   0.243E+02 -.198E+02 0.767E+02   0.370E+00 -.558E+00 0.151E+01
   -.265E+01 0.119E+02 -.280E+02   0.295E+01 -.115E+02 0.276E+02   -.216E+00 -.301E+00 0.314E+00
   -.808E+01 -.270E+01 -.252E+02   0.833E+01 0.286E+01 0.246E+02   -.180E+00 -.118E+00 0.420E+00
   -.181E+02 -.697E+00 -.584E+01   0.170E+02 0.104E+01 0.509E+01   0.124E+01 -.352E+00 0.767E+00
   -.135E+02 -.778E+01 -.585E+01   0.128E+02 0.710E+01 0.480E+01   0.718E+00 0.745E+00 0.109E+01
   -.127E+02 -.774E+01 -.677E+01   0.119E+02 0.699E+01 0.608E+01   0.847E+00 0.829E+00 0.712E+00
   -.759E+01 -.881E+01 -.381E+01   0.756E+01 0.794E+01 0.329E+01   0.362E-01 0.941E+00 0.529E+00
   -.978E+01 -.680E+01 -.847E+01   0.915E+01 0.625E+01 0.752E+01   0.663E+00 0.595E+00 0.995E+00
   -.101E+02 -.562E+01 -.414E+01   0.941E+01 0.489E+01 0.336E+01   0.761E+00 0.790E+00 0.813E+00
   -.120E+02 -.589E+01 -.434E+01   0.112E+02 0.522E+01 0.366E+01   0.857E+00 0.722E+00 0.710E+00
   0.128E+02 0.839E+01 0.572E+01   -.120E+02 -.766E+01 -.481E+01   -.783E+00 -.790E+00 -.946E+00
   0.127E+02 0.473E+01 0.635E+01   -.120E+02 -.414E+01 -.565E+01   -.811E+00 -.633E+00 -.730E+00
   0.121E+02 0.449E+01 0.618E+01   -.112E+02 -.400E+01 -.533E+01   -.865E+00 -.529E+00 -.865E+00
   0.127E+02 0.931E+01 0.544E+01   -.119E+02 -.845E+01 -.472E+01   -.869E+00 -.927E+00 -.734E+00
   0.121E+02 0.840E+01 0.355E+01   -.112E+02 -.773E+01 -.291E+01   -.900E+00 -.739E+00 -.649E+00
   0.105E+02 0.272E+01 0.436E+01   -.973E+01 -.216E+01 -.364E+01   -.860E+00 -.618E+00 -.754E+00
   0.142E+02 0.632E+01 0.654E+01   -.132E+02 -.569E+01 -.574E+01   -.990E+00 -.687E+00 -.826E+00
   0.130E+02 0.765E+01 0.338E+01   -.122E+02 -.712E+01 -.280E+01   -.871E+00 -.579E+00 -.608E+00
   -.199E+02 -.144E+02 -.206E+02   0.219E+02 0.143E+02 0.205E+02   -.198E+01 0.135E+00 0.156E+00
   -.194E+02 -.167E+02 -.183E+02   0.215E+02 0.164E+02 0.180E+02   -.206E+01 0.206E+00 0.272E+00
   -.222E+02 -.123E+02 -.144E+02   0.240E+02 0.128E+02 0.143E+02   -.172E+01 -.422E+00 0.440E-01
   -.218E+02 -.790E+01 -.230E+02   0.241E+02 0.809E+01 0.224E+02   -.226E+01 -.174E+00 0.605E+00
   -.190E+02 -.101E+02 -.184E+02   0.211E+02 0.104E+02 0.176E+02   -.205E+01 -.165E+00 0.713E+00
   -.153E+02 -.139E+02 -.161E+02   0.175E+02 0.141E+02 0.155E+02   -.206E+01 -.172E+00 0.607E+00
   -.171E+02 -.138E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.231E+01 -.452E+00 0.577E+00
   -.156E+02 -.108E+02 -.169E+02   0.178E+02 0.112E+02 0.163E+02   -.217E+01 -.397E+00 0.628E+00
   0.190E+02 0.896E+01 0.201E+02   -.212E+02 -.975E+01 -.196E+02   0.214E+01 0.788E+00 -.584E+00
   0.223E+02 0.124E+02 0.195E+02   -.242E+02 -.127E+02 -.183E+02   0.187E+01 0.274E+00 -.114E+01
   0.173E+02 0.152E+02 0.196E+02   -.193E+02 -.151E+02 -.192E+02   0.204E+01 -.407E-01 -.454E+00
   0.199E+02 0.132E+02 0.171E+02   -.218E+02 -.135E+02 -.167E+02   0.195E+01 0.277E+00 -.390E+00
   0.379E+00 0.390E+01 0.216E+02   -.636E+01 -.675E+01 -.200E+02   0.588E+01 0.284E+01 -.159E+01
   0.191E+02 0.102E+02 0.168E+02   -.212E+02 -.105E+02 -.163E+02   0.204E+01 0.311E+00 -.503E+00
   0.207E+02 0.119E+02 0.202E+02   -.229E+02 -.122E+02 -.196E+02   0.218E+01 0.266E+00 -.617E+00
   0.185E+02 0.120E+02 0.171E+02   -.205E+02 -.124E+02 -.165E+02   0.205E+01 0.338E+00 -.566E+00
   -.703E+01 0.237E+01 -.222E+02   0.971E+01 -.341E+01 0.207E+02   -.264E+01 0.969E+00 0.147E+01
   0.623E+01 0.337E+01 -.331E+02   0.453E+00 -.425E+01 0.289E+02   -.660E+01 0.870E+00 0.407E+01
   -.107E+02 0.122E+02 -.240E+02   0.130E+02 -.119E+02 0.217E+02   -.225E+01 -.287E+00 0.226E+01
   -.121E+02 0.663E+01 -.264E+02   0.143E+02 -.645E+01 0.238E+02   -.217E+01 -.165E+00 0.264E+01
   -.850E+01 0.741E+01 -.255E+02   0.106E+02 -.741E+01 0.229E+02   -.208E+01 0.168E-02 0.262E+01
   -.139E+02 0.739E+01 -.299E+02   0.148E+02 -.766E+01 0.264E+02   -.872E+00 0.257E+00 0.351E+01
   -.545E+01 0.116E+02 -.242E+02   0.781E+01 -.113E+02 0.215E+02   -.231E+01 -.237E+00 0.268E+01
   -.576E+01 0.109E+02 -.241E+02   0.797E+01 -.106E+02 0.215E+02   -.218E+01 -.373E+00 0.253E+01
   0.112E+02 -.132E+02 0.272E+02   -.133E+02 0.128E+02 -.248E+02   0.212E+01 0.421E+00 -.238E+01
   0.104E+02 -.846E+01 0.209E+02   -.127E+02 0.840E+01 -.185E+02   0.222E+01 0.476E-01 -.234E+01
   0.511E+01 -.434E+01 0.239E+02   -.751E+01 0.443E+01 -.216E+02   0.238E+01 -.904E-01 -.223E+01
   0.573E+01 -.113E+02 0.261E+02   -.843E+01 0.110E+02 -.235E+02   0.269E+01 0.302E+00 -.259E+01
   0.360E+01 -.153E+02 0.254E+02   -.614E+01 0.144E+02 -.229E+02   0.250E+01 0.876E+00 -.243E+01
   0.690E+01 -.645E+01 0.262E+02   -.924E+01 0.631E+01 -.236E+02   0.229E+01 0.151E+00 -.255E+01
   0.119E+02 -.681E+01 0.275E+02   -.142E+02 0.679E+01 -.246E+02   0.219E+01 0.132E-01 -.280E+01
   0.826E+01 -.105E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.214E+01 0.118E+00 -.269E+01
   0.337E+01 -.141E+02 0.854E+01   -.650E+01 0.138E+02 -.225E+01   0.306E+01 0.335E+00 -.619E+01
   -.554E+01 -.707E+01 -.123E+02   0.235E+01 0.578E+01 0.148E+02   0.316E+01 0.128E+01 -.244E+01
   -.451E+00 -.138E+02 -.158E+02   -.270E+01 0.120E+02 0.179E+02   0.310E+01 0.181E+01 -.204E+01
   0.130E+01 -.194E+02 -.135E+02   -.429E+01 0.172E+02 0.152E+02   0.294E+01 0.224E+01 -.167E+01
   0.167E+01 -.215E+02 -.115E+02   -.483E+01 0.194E+02 0.134E+02   0.311E+01 0.206E+01 -.185E+01
   0.556E+01 -.159E+02 -.129E+02   -.878E+01 0.140E+02 0.148E+02   0.315E+01 0.186E+01 -.183E+01
   0.253E+01 -.132E+02 -.107E+02   -.587E+01 0.113E+02 0.128E+02   0.329E+01 0.196E+01 -.207E+01
   0.112E+01 -.177E+02 -.108E+02   -.459E+01 0.157E+02 0.128E+02   0.341E+01 0.189E+01 -.194E+01
   -.109E+01 0.141E+02 0.160E+02   0.443E+01 -.123E+02 -.176E+02   -.331E+01 -.185E+01 0.162E+01
   -.352E+00 0.155E+02 0.999E+01   0.347E+01 -.134E+02 -.119E+02   -.308E+01 -.199E+01 0.184E+01
   0.143E+02 0.208E+02 0.202E+02   -.673E+01 -.183E+02 -.208E+02   -.739E+01 -.248E+01 0.618E+00
   -.141E+01 0.159E+02 0.101E+02   0.470E+01 -.143E+02 -.122E+02   -.323E+01 -.154E+01 0.207E+01
   0.471E+00 0.157E+02 0.137E+02   0.280E+01 -.138E+02 -.157E+02   -.323E+01 -.186E+01 0.194E+01
   -.255E+01 0.185E+02 0.812E+01   0.588E+01 -.167E+02 -.105E+02   -.329E+01 -.182E+01 0.235E+01
   -.259E+01 0.265E+02 0.147E+02   0.505E+01 -.238E+02 -.160E+02   -.242E+01 -.274E+01 0.126E+01
   -.869E-01 0.158E+02 0.148E+02   0.326E+01 -.137E+02 -.168E+02   -.311E+01 -.213E+01 0.194E+01
   0.676E+02 0.636E+02 -.162E+02   -.796E+02 -.766E+02 0.226E+02   0.964E+01 0.106E+02 -.522E+01
   0.672E+02 0.652E+02 -.235E+02   -.796E+02 -.783E+02 0.298E+02   0.100E+02 0.107E+02 -.519E+01
   0.659E+02 0.689E+02 -.169E+02   -.784E+02 -.818E+02 0.235E+02   0.101E+02 0.105E+02 -.541E+01
   0.654E+02 0.680E+02 -.202E+02   -.780E+02 -.806E+02 0.270E+02   0.102E+02 0.102E+02 -.549E+01
   0.485E+01 0.893E+02 -.282E+02   -.266E+02 -.105E+03 0.341E+02   0.177E+02 0.128E+02 -.483E+01
   0.596E+02 0.639E+02 -.237E+02   -.722E+02 -.771E+02 0.308E+02   0.102E+02 0.107E+02 -.568E+01
   0.641E+02 0.646E+02 -.174E+02   -.769E+02 -.774E+02 0.242E+02   0.104E+02 0.104E+02 -.551E+01
   0.629E+02 0.653E+02 -.230E+02   -.756E+02 -.782E+02 0.294E+02   0.103E+02 0.105E+02 -.517E+01
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 -----------------------------------------------------------------------------------------------
   0.395E+01 -.900E+00 0.101E+02   0.700E-12 0.426E-12 0.290E-12   -.385E+01 0.102E+01 -.923E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58302      2.55483      4.98845        -0.001423     -0.002400     -0.000074
      1.61282     -1.00634     11.85973        -0.000283     -0.000123      0.000541
      1.73388     10.31132      4.94784         0.005099     -0.003083     -0.001644
     -0.18888      6.50394     11.88799        -0.003256     -0.000459      0.000885
     10.92721      2.63245      4.98481         0.000466     -0.000005      0.000660
      8.94463     -1.00775     11.83950        -0.001197     -0.001420      0.001136
      9.20542     10.17996      4.97511         0.001139     -0.001188     -0.000770
      7.14935      6.51023     11.84908        -0.001148      0.000711     -0.000205
     -0.00706      1.19855      1.91462        -0.000239      0.000679      0.000339
     -1.97007     -2.42422      8.76422         0.005141      0.002083     -0.002528
     -1.87026      8.75767      1.90665        -0.000226     -0.000277      0.000338
     -3.84829      5.09298      8.78245         0.001538      0.000254     -0.001158
      7.17968      1.17024      1.96744        -0.002927     -0.001962      0.003383
      5.27053     -2.36933      8.65016         0.000054      0.000258     -0.001684
      5.45780      8.74593      1.91094         0.000179     -0.000613      0.000461
      3.45526      5.07090      8.77202        -0.000754      0.001322     -0.000453
      1.86729     -5.26416     12.33396        -0.009513     -0.001897     -0.006829
      2.02784      5.95088      5.47550        -0.000870      0.001275     -0.003713
      0.05174      2.30245     12.33805        -0.008128      0.007658     -0.003169
     11.23389     -1.60874      5.46039         0.003637     -0.000032     -0.004559
      9.16899     -5.23990     12.33128        -0.002047     -0.001926     -0.000205
      9.35889      5.93354      5.45948        -0.001992     -0.000639      0.001612
      7.38205      2.27969     12.34579        -0.004869     -0.004994      0.007493
     -0.29596      5.45227      1.41854        -0.000555      0.004355      0.002730
     -2.27674      1.82464      8.29021         0.000510      0.007194     -0.002211
     -2.12370     12.94570      1.40324        -0.000083      0.006012      0.007949
     -4.09698      9.27232      8.30395        -0.000477     -0.000673      0.007361
      7.01410      5.44034      1.42961         0.005291      0.000847      0.012058
      5.03268      1.78110      8.31335         0.004487     -0.002976     -0.002354
      5.23251     12.95894      1.42124        -0.000718      0.001457      0.003869
      3.21792      9.34850      8.27734        -0.003360     -0.000396     -0.001119
      3.82545      5.41383      1.14991         0.008848     -0.002111      0.005829
      1.82425      1.75797      8.09190        -0.037732     -0.005398     -0.039642
      2.01826     12.91780      1.19297        -0.019331      0.013675     -0.016275
      0.00726      9.31285      8.00948         0.009086      0.009480      0.003987
     11.15755      5.38852      1.17303         0.008528      0.053662     -0.010115
      9.19524      1.74284      8.06389         0.039150      0.016226     -0.006884
      9.34820     12.92174      1.15155        -0.000496     -0.015422      0.011053
      7.36313      9.24242      8.06408        -0.004168     -0.012852      0.015660
     -0.23143     -1.52273      5.71408         0.013101      0.005236      0.009367
     -2.28649     -5.15934     12.54379        -0.020041      0.004873      0.004916
     -2.10268      5.97792      5.70672         0.016682      0.010677     -0.017214
     -4.07274      2.34252     12.58131         0.013321      0.004682      0.019558
      7.13359     -1.56385      5.72899         0.008602      0.012610     -0.000678
      5.04679     -5.19718     12.60506         0.019420      0.014741     -0.017639
      5.22031      5.99069      5.71905         0.008672      0.000580     -0.003234
      3.24674      2.34127     12.58300         0.004855      0.005554      0.020658
      3.76815      2.44979      1.01839         0.000178     -0.057720     -0.005625
      1.76301     -1.20568      8.07509        -0.009015     -0.011694     -0.010519
      1.97755      9.93729      1.07737        -0.021732     -0.015748      0.000946
     -0.03515      6.32076      7.95927         0.003690      0.003992     -0.005011
     11.10646      2.40106      1.08305         0.023005      0.003286      0.016170
      9.23244     -1.23990      7.97356        -0.007944     -0.007277     -0.024636
      9.29562      9.93237      1.07301         0.015872      0.004866     -0.012883
      7.31345      6.26600      7.95702        -0.004817     -0.002054     -0.006433
     -0.22650      1.45757      5.81144         0.018267      0.017716      0.004000
     -2.22707     -2.18348     12.66400        -0.011820     -0.010883      0.028917
     -2.07967      8.95864      5.78064         0.009253     -0.012288     -0.029878
     -4.02695      5.30864     12.69245         0.028377      0.000406      0.020963
      7.08838      1.43434      5.82648         0.002117     -0.020208      0.004486
      5.09860     -2.20931     12.69478        -0.016396      0.012817      0.008911
      5.28695      8.97959      5.80379        -0.020620     -0.012692     -0.003802
      3.28681      5.32919     12.66606         0.002573     -0.002462      0.002809
      3.60773     -0.16191      2.70841        -0.024222      0.007566      0.012072
      1.60255     -3.84305      9.63134         0.004699      0.011205     -0.006235
      1.83258      7.32669      2.73994        -0.006936      0.014067     -0.007608
     -0.15389      3.71439      9.62467        -0.006847      0.011107     -0.010790
     10.96175     -0.20688      2.74739         0.004578      0.010458      0.007924
      8.98136     -3.85070      9.62150        -0.008805     -0.016392     -0.001091
      9.15563      7.31634      2.74148         0.004313     -0.007723     -0.014948
      7.16823      3.65122      9.62474        -0.000296     -0.018378     -0.005371
     -0.09251      4.06620      4.14377        -0.024225     -0.004196      0.001315
     -2.08027      0.43092     11.00619        -0.011714      0.009264     -0.025403
     -1.90989     11.52729      4.09694         0.029539      0.019938      0.013370
     -3.88263      7.91852     11.02176        -0.002533     -0.005682      0.010874
      7.21528      4.05703      4.15451        -0.007584     -0.000789      0.008110
      5.25376      0.40420     11.03494        -0.011329     -0.000835     -0.005984
      5.53722     11.58126      4.12214        -0.000795     -0.012126      0.000194
      3.43690      7.93746     10.99871         0.005589     -0.001521     -0.014699
     -1.75489     -1.98257      5.83900        -0.010753     -0.003394     -0.004459
     -3.80710     -5.62107     12.68273         0.015174      0.004131     -0.000435
     -3.62891      5.53257      5.84450        -0.008306     -0.001511      0.002836
     -5.59900      1.90377     12.72452        -0.008417     -0.003286     -0.000773
      5.70088     -2.16235      5.92333        -0.008325     -0.006132      0.000769
      3.52672     -5.66172     12.74165        -0.009922     -0.004720      0.003904
      3.69295      5.55993      5.86636        -0.008828     -0.002954      0.003098
      1.71878      1.90156     12.71203         0.003274      0.001166     -0.000500
      5.35581      5.85140      1.02532        -0.033532     -0.008146      0.001505
      3.36103      2.16218      7.95838         0.019955      0.005467      0.001563
      3.55566     13.33530      1.05786         0.005192      0.000815      0.003512
      1.54581      9.71729      7.89876        -0.005843     -0.001075     -0.002514
     12.68398      5.83344      1.03725        -0.017320     -0.006787      0.000893
     10.70770      2.23884      7.91512        -0.027891     -0.008446      0.001708
     10.86857     13.37191      0.99142        -0.002759     -0.000370     -0.000972
      8.89049      9.67336      7.92681         0.004233      0.000433     -0.002058
      3.90622      1.37714      2.20136        -0.000732      0.020688     -0.018769
      1.71223     -2.23876      9.33651        -0.000120      0.001283      0.000548
      2.10045      8.88893      2.30934         0.000592      0.003117     -0.002071
      0.08090      5.29278      9.21727         0.000519     -0.005791      0.004407
     11.22781      1.36366      2.32856        -0.002736      0.003106     -0.003944
      9.31520     -2.29289      9.21200         0.003084      0.000441      0.003923
      9.41135      8.88284      2.30829        -0.000341     -0.007043      0.009910
      7.44869      5.21225      9.18713         0.001633      0.004818     -0.000148
     -0.33973      2.49814      4.56559         0.000487     -0.001438     -0.000642
     -2.35135     -1.13297     11.43240        -0.000311      0.006940     -0.011344
     -2.30596      9.97177      4.53435        -0.001014     -0.005615      0.007051
     -4.17285      6.36349     11.46555        -0.005630      0.005692     -0.007525
      6.97283      2.49185      4.59113         0.000143      0.010373     -0.008822
      4.97088     -1.15567     11.46632        -0.004341     -0.006232      0.005809
      5.21366     10.02548      4.56225         0.005503      0.016591     -0.006847
      3.17178      6.36560     11.41787        -0.002776      0.002002     -0.003787
      5.02845      2.39780      0.06171        -0.003229      0.001040      0.004224
      3.10794     -1.32794      7.29793         0.001052     -0.002794      0.000177
      3.23933      9.86568      0.11540         0.017788      0.002003     -0.011465
      1.22858      6.22593      7.00266        -0.002531      0.001825      0.002187
     12.36092      2.31571      0.11332        -0.009417     -0.000089      0.004332
     10.49802     -1.34210      7.01947        -0.007792     -0.001927      0.005328
     10.55233      9.84293      0.11024        -0.001127     -0.001935     -0.000576
      8.56750      6.19718      6.98786         0.001882     -0.001752     -0.000654
     -1.49998      1.55064      6.75743        -0.002461      0.000470     -0.001783
     -3.47505     -2.11050     13.64323         0.012553      0.000933     -0.013505
     -3.31501      8.99397      6.77870        -0.008202     -0.000800      0.009017
     -5.29491      5.34229     13.63966        -0.003823     -0.001564     -0.003979
      5.83571      1.54307      6.79144        -0.001995      0.002056      0.010187
      3.84921     -2.12793     13.66887         0.016079     -0.005133     -0.011049
      4.02408      9.06852      6.75805         0.006716     -0.000427     -0.005598
      2.02594      5.41727     13.62598        -0.000331     -0.000790     -0.002378
      4.85539     -1.05816      2.12128         0.018945     -0.016453     -0.007773
      2.84377     -4.64010      8.92803         0.000188     -0.000767     -0.000667
      3.05795      6.46474      2.09474         0.011059     -0.013603     -0.008597
      1.09234      2.88060      8.99328         0.001738      0.001739      0.006313
     12.18684     -1.07019      2.10763         0.002210     -0.005178     -0.005329
     10.19782     -4.75686      9.02349        -0.003688     -0.000994      0.002698
     10.38149      6.44190      2.11282         0.005853     -0.011977     -0.006417
      8.39368      2.76346      9.01668        -0.009315      0.005175      0.011830
     -1.33534      4.91897      4.76735        -0.000122      0.002911      0.000659
     -3.31577      1.29104     11.62974         0.010770     -0.012440     -0.012247
     -3.06985     12.47093      4.76733         0.014746     -0.001135     -0.005377
     -5.10209      8.82587     11.61236         0.008283     -0.007362     -0.008939
      5.99033      4.93469      4.77855         0.002246     -0.002331     -0.001334
      4.02875      1.29129     11.64913         0.004000     -0.005205     -0.004906
      7.99846     -2.49269      4.73223         0.007643     -0.004951     -0.006136
      2.21865      8.80101     11.64924        -0.014794      0.013325      0.009503
      3.63884     -0.05260      4.27529        -0.001064     -0.003247      0.001621
      1.74886     -3.95048     11.21728         0.000904     -0.005358      0.007905
      1.92120      7.26459      4.33377         0.001461     -0.004099      0.020136
     -0.07352      3.64439     11.22376         0.002683     -0.002904      0.016544
     11.05640     -0.27073      4.34449         0.000082     -0.001219     -0.000236
      9.03470     -3.89961     11.22310        -0.002934      0.002837     -0.003345
      9.24954      7.26709      4.33834        -0.003526      0.000678      0.011328
      7.25104      3.61031     11.22349         0.000186      0.002071      0.001793
     -0.17276      4.12312      2.54440         0.001516     -0.001317     -0.006619
     -2.15757      0.49100      9.40928         0.002514     -0.007977      0.028284
     -2.09698     11.59251      2.49729        -0.003545      0.001358     -0.006083
     -3.96078      7.93718      9.42315        -0.000518      0.003245     -0.016112
      7.11822      4.10847      2.55569        -0.001078      0.001867     -0.009177
      5.18747      0.46121      9.44051        -0.001258      0.001425      0.004284
      5.43626     11.61390      2.51928        -0.001459      0.001452      0.000736
      3.34190      8.00988      9.40335         0.001471     -0.003811      0.009309
      3.65503      3.90902      1.72899        -0.000394      0.047389      0.007479
      1.57568      0.28827      8.73133         0.002202      0.013477      0.007259
      1.86172     11.40442      1.76402        -0.001805     -0.006341      0.008539
     -0.16873      7.80542      8.61160        -0.002320      0.000939     -0.000308
     11.00276      3.88002      1.75850        -0.004268     -0.041671      0.003985
      9.12830      0.23405      8.66267         0.001267     -0.007942      0.008718
      9.19319     11.41236      1.73728        -0.000990      0.015503     -0.001423
      7.20515      7.73189      8.65123         0.004581      0.010805     -0.000421
     -0.11172     -0.00863      5.12468        -0.002335     -0.008125     -0.006632
     -2.13814     -3.64830     11.95845         0.000924     -0.001847     -0.004230
     -1.94257      7.47797      5.10873        -0.004421     -0.001193      0.006861
     -3.89681      3.84548     11.98800        -0.002665      0.001971     -0.003502
      7.19219     -0.03196      5.14744         0.001705      0.004605     -0.000172
      5.19564     -3.68655     12.02388        -0.005008     -0.026683      0.004833
      5.38599      7.49771      5.13019         0.003921      0.007228      0.005916
      3.39979      3.85005     11.99568        -0.001588      0.004520     -0.001750
      1.30383      4.54320      4.74400         0.024931      0.013746      0.006996
     -0.67932      0.89916     11.60683         0.007370      0.003728      0.007698
     -0.46187     11.84893      4.59925        -0.022579     -0.013709     -0.014916
     -2.47085      8.35827     11.62125         0.009269      0.007072      0.004478
      8.62810      4.53070      4.72663         0.004657      0.001577      0.002094
      6.66419      0.86004     11.62925         0.008739      0.005059      0.005598
      6.96744     11.99717      4.70440         0.005553      0.000078     -0.000326
      4.84873      8.38973     11.59056        -0.000451      0.000299      0.001928
      2.22361     -0.66870      2.07397        -0.006077     -0.004205     -0.004495
      0.20736     -4.36112      9.05320        -0.001159     -0.002974      0.000375
      0.42355      6.86257      2.14904        -0.007185     -0.005178     -0.005509
     -1.55172      3.23079      9.02687         0.002592     -0.001917      0.000591
      9.55405     -0.66522      2.15323        -0.013069     -0.008067     -0.007443
      7.57364     -4.29199      9.01314         0.012835      0.006523      0.005900
      7.74477      6.84632      2.16325        -0.000887      0.001591      0.000811
      5.75497      3.19962      9.04185         0.002183      0.001961      0.003208
      1.15496      1.77801      6.60437         0.004574      0.002243      0.018375
     -0.82200     -1.87043     13.42374         0.000267     -0.002014      0.002293
     -0.67789      9.30076      6.53083         0.006108      0.003382      0.006379
     -2.63004      5.62981     13.46293        -0.013712     -0.004463      0.001691
      8.49523      1.74355      6.59462        -0.006381     -0.003734     -0.003089
      6.50524     -1.89879     13.45278         0.005350      0.001078      0.007172
      6.68156      9.26805      6.58829         0.007950      0.002423      0.003285
      4.68176      5.64349     13.43680        -0.006289      0.003597     -0.008009
      2.36036      2.15077      0.26072         0.007280      0.004303      0.004831
      0.41394     -1.51399      7.20350         0.006994      0.007693      0.005935
      0.58409      9.62020      0.29938         0.001811      0.001743     -0.006131
     -1.42338      5.96761      7.18695        -0.002251      0.001990     -0.000049
      9.70626      2.08503      0.32185        -0.012342     -0.000892     -0.005768
      7.85937     -1.52064      7.18900         0.017547      0.000288      0.010196
      7.89363      9.62397      0.30654        -0.015526     -0.000916     -0.017388
      5.91036      5.96100      7.19548         0.003451      0.000842      0.007377
      3.84883     -1.56438      5.49509         0.002996      0.001946     -0.000808
 -----------------------------------------------------------------------------------
    total drift:                                0.066775     -0.009382      0.050954


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49877872 eV

  energy  without entropy=    -2093.49877872  energy(sigma->0) =    -2093.49877872

 d Force =-0.1871323E-03[-0.876E-03, 0.502E-03]  d Energy =-0.1992786E-03 0.121E-04
 d Force =-0.3758946E-01[-0.4011591: real time    569.6421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2314233E-04  (-0.7139379E-05)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3299352 magnetization       2.8714540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.73201188
  -Hartree energ DENC   =    -27092.45858945
  -exchange      EXHF   =      4808.53279966
  -V(xc)+E(xc)   XCENC  =      1971.02155874
  PAW double counting   =    319224.77410609  -318347.16285522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.25184410
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49911707 eV

  energy without entropy =    -2093.49911707  energy(sigma->0) =    -2093.49911707
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


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




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


    POTLOK:  cpu time      0.1769: real time      0.1779
    SETDIJ:  cpu time      2.6807: real time      2.6938
    TRIAL :  cpu time    266.0106: real time    267.5901
    CORREC:  cpu time    266.2846: real time    267.5244
    CHARGE:  cpu time      0.1706: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time    535.3363: real time    538.1707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3414957E-02  (-0.3095659E-02)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3296606 magnetization       2.8714549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.73201417
  -Hartree energ DENC   =    -27092.50218423
  -exchange      EXHF   =      4808.53319994
  -V(xc)+E(xc)   XCENC  =      1971.02174616
  PAW double counting   =    319224.61954958  -318347.00781012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.20556958
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49536332 eV

  energy without entropy =    -2093.49536332  energy(sigma->0) =    -2093.49536332
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1817: real time      0.1827
    SETDIJ:  cpu time      2.6929: real time      2.7038
    TRIAL :  cpu time    264.7562: real time    266.1491
    CORREC:  cpu time    266.4330: real time    267.8525
    CHARGE:  cpu time      0.1688: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time    534.2336: real time    537.0602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3095686E-02  (-0.5298628E-03)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3299538 magnetization       2.8714645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.73201417
  -Hartree energ DENC   =    -27092.41232521
  -exchange      EXHF   =      4808.52775324
  -V(xc)+E(xc)   XCENC  =      1971.01924350
  PAW double counting   =    319217.58896837  -318339.97711426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.29068958
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49845900 eV

  energy without entropy =    -2093.49845900  energy(sigma->0) =    -2093.49845900
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1810: real time      0.1819
    SETDIJ:  cpu time      2.6830: real time      2.6940
    TRIAL :  cpu time    263.9832: real time    265.3576
    CORREC:  cpu time    264.8754: real time    266.2483
    CHARGE:  cpu time      0.1696: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time    531.8932: real time    534.6623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5298608E-03  (-0.1050879E-03)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3299822 magnetization       2.8714652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.73201417
  -Hartree energ DENC   =    -27092.48059552
  -exchange      EXHF   =      4808.53473183
  -V(xc)+E(xc)   XCENC  =      1971.02246873
  PAW double counting   =    319223.47718454  -318345.86555057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.23293281
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49898886 eV

  energy without entropy =    -2093.49898886  energy(sigma->0) =    -2093.49898886
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1807: real time      0.1817
    SETDIJ:  cpu time      2.6805: real time      2.6925
    TRIAL :  cpu time    265.4911: real time    266.9457
    CORREC:  cpu time    266.0919: real time    267.5452
    CHARGE:  cpu time      0.1686: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time    534.6132: real time    537.5424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1050629E-03  (-0.2313898E-04)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3299329 magnetization       2.8714579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.73201417
  -Hartree energ DENC   =    -27092.45678969
  -exchange      EXHF   =      4808.53298120
  -V(xc)+E(xc)   XCENC  =      1971.02164857
  PAW double counting   =    319225.31231392  -318347.70135282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.25360003
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49909392 eV

  energy without entropy =    -2093.49909392  energy(sigma->0) =    -2093.49909392
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1810: real time      0.1820
    SETDIJ:  cpu time      2.6782: real time      2.6892
    TRIAL :  cpu time    265.3025: real time    266.7028
    CORREC:  cpu time    266.0472: real time    267.4559
    CHARGE:  cpu time      0.1694: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time    534.3793: real time    537.2123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2314385E-04  (-0.7140347E-05)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3299352 magnetization       2.8714540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.73201417
  -Hartree energ DENC   =    -27092.45858533
  -exchange      EXHF   =      4808.53279967
  -V(xc)+E(xc)   XCENC  =      1971.02155873
  PAW double counting   =    319224.77440605  -318347.16315516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.25184596
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49911707 eV

  energy without entropy =    -2093.49911707  energy(sigma->0) =    -2093.49911707
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1805: real time      0.1814
    SETDIJ:  cpu time      2.6790: real time      2.6902
    TRIAL :  cpu time    265.1403: real time    266.5681
    CORREC:  cpu time    266.3557: real time    267.9568
    CHARGE:  cpu time      0.1689: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time    534.5254: real time    537.5820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7142873E-05  (-0.2276633E-05)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3299482 magnetization       2.8714543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.73201417
  -Hartree energ DENC   =    -27092.46360241
  -exchange      EXHF   =      4808.53301715
  -V(xc)+E(xc)   XCENC  =      1971.02165981
  PAW double counting   =    319224.21052693  -318346.59927546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.24715516
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49912421 eV

  energy without entropy =    -2093.49912421  energy(sigma->0) =    -2093.49912421
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.4624: real time      4.4852
    SETDIJ:  cpu time      2.9408: real time      2.9557
    TRIAL :  cpu time    292.7641: real time    299.3104
    CORREC:  cpu time    267.9748: real time    269.8151
    CHARGE:  cpu time      0.1666: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time    568.3306: real time    576.7566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2276862E-05  (-0.9601959E-06)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3299511 magnetization       2.8714545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.73201417
  -Hartree energ DENC   =    -27092.46478601
  -exchange      EXHF   =      4808.53313206
  -V(xc)+E(xc)   XCENC  =      1971.02170484
  PAW double counting   =    319224.28734993  -318346.67615662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.24607561
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49912649 eV

  energy without entropy =    -2093.49912649  energy(sigma->0) =    -2093.49912649
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1814: real time      0.1824
    SETDIJ:  cpu time      2.6833: real time      2.6943
    TRIAL :  cpu time    264.1980: real time    265.4819
    CORREC:  cpu time    265.3684: real time    266.6606
    EDDIAG:  cpu time    261.5361: real time    262.8186
    CHARGE:  cpu time      0.1677: real time      0.1685
    --------------------------------------------
      LOOP:  cpu time    794.1358: real time    798.0187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9597670E-06  (-0.4296093E-06)
 number of electron    1126.0000062 magnetization       3.9999998
 augmentation part      142.3299523 magnetization       2.8714541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.73201417
  -Hartree energ DENC   =    -27092.46435830
  -exchange      EXHF   =      4808.53317912
  -V(xc)+E(xc)   XCENC  =      1971.02170527
  PAW double counting   =    319224.59146964  -318346.98024663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.24656045
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49912745 eV

  energy without entropy =    -2093.49912745  energy(sigma->0) =    -2093.49912745
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9354


 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  -5.0356       2  -5.2461       3  -4.7020       4  -5.3177       5  -5.3599
       6  -5.3621       7  -5.2077       8  -5.3652       9  -5.3336      10  -5.2374
      11  -5.2833      12  -5.3390      13  -5.3467      14  -4.7268      15  -5.3488
      16  -5.3458      17 -70.7491      18 -70.8654      19 -70.9324      20 -70.8034
      21 -70.9012      22 -70.9058      23 -70.9030      24 -70.9345      25 -70.9030
      26 -70.7016      27 -70.8017      28 -70.9168      29 -70.8026      30 -70.9146
      31 -70.8569      32 -82.1240      33 -82.0209      34 -82.0560      35 -82.0578
      36 -82.1780      37 -82.1278      38 -82.1184      39 -82.0792      40 -81.8737
      41 -82.1352      42 -82.1115      43 -82.1411      44 -81.3995      45 -82.1351
      46 -82.1306      47 -82.1698      48 -81.9129      49 -81.4325      50 -82.1051
      51 -82.1244      52 -82.1556      53 -81.9488      54 -82.1454      55 -82.1399
      56 -82.0515      57 -82.1675      58 -81.9825      59 -82.0964      60 -82.0046
      61 -82.1185      62 -82.0701      63 -82.1621      64 -81.1475      65 -81.6006
      66 -81.7563      67 -81.8020      68 -81.7871      69 -81.7440      70 -81.8290
      71 -81.8013      72 -81.7693      73 -81.7879      74 -81.0931      75 -81.8082
      76 -81.7892      77 -81.7664      78 -81.6442      79 -81.7985      80 -63.3466
      81 -63.5735      82 -63.5655      83 -63.5850      84 -62.2071      85 -63.5657
      86 -63.5307      87 -63.5937      88 -63.5798      89 -63.4615      90 -63.5306
      91 -63.4111      92 -63.5949      93 -63.5662      94 -63.4965      95 -63.4984
      96 -64.0269      97 -64.0628      98 -64.3417      99 -64.3938     100 -64.3946
     101 -64.3107     102 -64.4099     103 -64.4170     104 -64.3426     105 -64.3987
     106 -64.0858     107 -64.3980     108 -64.3276     109 -64.3542     110 -64.3119
     111 -64.4156     112 -63.3670     113 -62.2038     114 -63.4771     115 -63.4520
     116 -63.4990     117 -63.3853     118 -63.4754     119 -63.4976     120 -63.4381
     121 -63.5147     122 -63.3731     123 -63.3887     124 -63.3406     125 -63.4626
     126 -63.3625     127 -63.4961     128 -64.0183     129 -64.1505     130 -64.2678
     131 -64.2316     132 -64.2638     133 -64.2225     134 -64.3157     135 -64.2890
     136 -64.2722     137 -64.2847     138 -63.9297     139 -64.3076     140 -64.2644
     141 -64.2891     142 -63.9234     143 -64.2730     144 -62.0261     145 -63.0967
     146 -63.1737     147 -63.2898     148 -63.2304     149 -63.2196     150 -63.2656
     151 -63.2713     152 -63.2608     153 -63.2432     154 -62.9266     155 -63.2493
     156 -63.2471     157 -63.1576     158 -63.1961     159 -63.2187     160 -64.2095
     161 -64.0140     162 -64.2071     163 -64.2032     164 -64.3123     165 -64.2271
     166 -64.2648     167 -64.2685     168 -64.1252     169 -64.2956     170 -64.1966
     171 -64.2790     172 -63.9678     173 -64.2512     174 -64.2475     175 -64.3185
     176 -63.1977     177 -63.2517     178 -61.9138     179 -63.2638     180 -63.2442
     181 -63.2454     182 -63.1379     183 -63.2509     184 -62.9661     185 -63.1386
     186 -63.2349     187 -63.2663     188 -63.2238     189 -63.1561     190 -63.2624
     191 -63.2039     192 -64.2568     193 -64.3861     194 -64.1965     195 -64.3244
     196 -64.3082     197 -64.3663     198 -64.2931     199 -64.3717     200 -64.3097
     201 -64.0543     202 -64.3646     203 -64.3408     204 -64.3553     205 -63.9968
     206 -64.3786     207 -64.3639     208 -36.5504



 E-fermi :   2.3211     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2960914497

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8122      1.00000
      2     -23.7816      1.00000
      3     -23.7382      1.00000
      4     -23.6817      1.00000
      5     -23.6705      1.00000
      6     -23.6443      1.00000
      7     -23.5531      1.00000
      8     -23.5024      1.00000
      9     -23.4010      1.00000
     10     -23.3693      1.00000
     11     -23.3397      1.00000
     12     -23.3124      1.00000
     13     -23.2931      1.00000
     14     -23.2596      1.00000
     15     -23.2332      1.00000
     16     -23.2158      1.00000
     17     -23.1043      1.00000
     18     -23.0719      1.00000
     19     -23.0505      1.00000
     20     -23.0369      1.00000
     21     -23.0271      1.00000
     22     -23.0096      1.00000
     23     -23.0005      1.00000
     24     -22.9742      1.00000
     25     -22.9222      1.00000
     26     -22.8892      1.00000
     27     -22.8774      1.00000
     28     -22.8703      1.00000
     29     -22.6586      1.00000
     30     -22.6077      1.00000
     31     -22.5788      1.00000
     32     -22.5190      1.00000
     33     -22.4801      1.00000
     34     -22.4267      1.00000
     35     -22.4086      1.00000
     36     -22.3731      1.00000
     37     -22.3616      1.00000
     38     -22.3303      1.00000
     39     -22.3053      1.00000
     40     -22.2957      1.00000
     41     -22.2835      1.00000
     42     -22.2713      1.00000
     43     -22.2326      1.00000
     44     -22.1963      1.00000
     45     -21.9338      1.00000
     46     -21.9301      1.00000
     47     -21.9296      1.00000
     48     -21.9187      1.00000
     49     -21.9123      1.00000
     50     -21.9112      1.00000
     51     -21.8961      1.00000
     52     -21.8950      1.00000
     53     -21.8928      1.00000
     54     -21.8924      1.00000
     55     -21.8726      1.00000
     56     -21.8713      1.00000
     57     -21.8511      1.00000
     58     -21.8180      1.00000
     59     -21.7747      1.00000
     60     -21.7598      1.00000
     61     -21.7388      1.00000
     62     -21.7269      1.00000
     63     -21.7084      1.00000
     64     -21.6909      1.00000
     65     -21.6311      1.00000
     66     -21.5860      1.00000
     67     -21.5683      1.00000
     68     -21.5603      1.00000
     69     -21.5441      1.00000
     70     -21.4859      1.00000
     71     -21.4711      1.00000
     72     -21.4647      1.00000
     73     -21.4548      1.00000
     74     -21.4418      1.00000
     75     -21.4309      1.00000
     76     -21.4105      1.00000
     77     -21.3842      1.00000
     78     -21.3694      1.00000
     79     -21.3497      1.00000
     80     -21.3057      1.00000
     81     -21.2551      1.00000
     82     -21.2171      1.00000
     83     -21.1928      1.00000
     84     -21.1627      1.00000
     85     -21.1428      1.00000
     86     -21.1386      1.00000
     87     -21.1301      1.00000
     88     -21.1085      1.00000
     89     -21.1036      1.00000
     90     -21.0942      1.00000
     91     -21.0873      1.00000
     92     -21.0763      1.00000
     93     -21.0700      1.00000
     94     -21.0578      1.00000
     95     -21.0490      1.00000
     96     -21.0449      1.00000
     97     -21.0376      1.00000
     98     -21.0259      1.00000
     99     -21.0200      1.00000
    100     -21.0161      1.00000
    101     -21.0077      1.00000
    102     -20.9859      1.00000
    103     -20.9819      1.00000
    104     -20.9795      1.00000
    105     -20.9601      1.00000
    106     -20.9532      1.00000
    107     -20.9352      1.00000
    108     -20.9075      1.00000
    109     -20.8526      1.00000
    110     -20.8472      1.00000
    111     -20.8192      1.00000
    112     -20.8175      1.00000
    113     -20.8031      1.00000
    114     -20.7987      1.00000
    115     -20.7877      1.00000
    116     -20.7415      1.00000
    117     -20.6853      1.00000
    118     -20.6736      1.00000
    119     -20.6426      1.00000
    120     -20.6344      1.00000
    121     -20.6208      1.00000
    122     -20.6187      1.00000
    123     -20.6139      1.00000
    124     -20.6038      1.00000
    125     -20.0048      1.00000
    126     -19.8954      1.00000
    127     -19.7301      1.00000
    128     -19.5823      1.00000
    129     -13.6472      1.00000
    130     -13.6412      1.00000
    131     -13.6381      1.00000
    132     -13.6264      1.00000
    133     -13.6236      1.00000
    134     -13.6223      1.00000
    135     -13.6197      1.00000
    136     -13.6169      1.00000
    137     -13.6133      1.00000
    138     -13.6119      1.00000
    139     -13.6105      1.00000
    140     -13.6028      1.00000
    141     -13.5995      1.00000
    142     -13.5984      1.00000
    143     -13.5928      1.00000
    144     -13.5899      1.00000
    145     -13.5824      1.00000
    146     -13.5740      1.00000
    147     -13.5725      1.00000
    148     -13.5682      1.00000
    149     -13.5653      1.00000
    150     -13.5647      1.00000
    151     -13.5538      1.00000
    152     -13.5495      1.00000
    153     -13.5491      1.00000
    154     -13.5426      1.00000
    155     -13.5363      1.00000
    156     -13.5332      1.00000
    157     -13.5312      1.00000
    158     -13.5274      1.00000
    159     -13.5195      1.00000
    160     -13.4978      1.00000
    161     -13.4951      1.00000
    162     -13.4864      1.00000
    163     -13.4843      1.00000
    164     -13.4648      1.00000
    165     -13.4610      1.00000
    166     -13.4426      1.00000
    167     -13.4134      1.00000
    168     -13.3310      1.00000
    169     -13.3125      1.00000
    170     -13.2196      1.00000
    171     -13.0350      1.00000
    172     -13.0112      1.00000
    173     -12.9889      1.00000
    174     -12.9869      1.00000
    175     -12.9500      1.00000
    176     -12.9067      1.00000
    177     -11.5980      1.00000
    178     -11.4491      1.00000
    179     -11.4222      1.00000
    180     -11.3086      1.00000
    181     -11.0275      1.00000
    182     -10.9176      1.00000
    183     -10.8879      1.00000
    184     -10.8254      1.00000
    185     -10.7846      1.00000
    186     -10.7799      1.00000
    187     -10.7256      1.00000
    188     -10.6889      1.00000
    189     -10.6190      1.00000
    190     -10.5934      1.00000
    191     -10.5798      1.00000
    192     -10.4525      1.00000
    193     -10.2027      1.00000
    194     -10.1371      1.00000
    195     -10.0956      1.00000
    196     -10.0711      1.00000
    197     -10.0078      1.00000
    198      -9.9859      1.00000
    199      -9.9543      1.00000
    200      -9.8975      1.00000
    201      -9.8686      1.00000
    202      -9.8279      1.00000
    203      -9.7773      1.00000
    204      -9.7182      1.00000
    205      -9.2609      1.00000
    206      -9.0903      1.00000
    207      -8.9768      1.00000
    208      -8.9732      1.00000
    209      -8.9415      1.00000
    210      -8.9051      1.00000
    211      -8.8727      1.00000
    212      -8.8366      1.00000
    213      -8.8026      1.00000
    214      -8.7739      1.00000
    215      -8.7250      1.00000
    216      -8.6684      1.00000
    217      -8.5825      1.00000
    218      -8.4868      1.00000
    219      -8.4143      1.00000
    220      -8.3905      1.00000
    221      -8.2253      1.00000
    222      -8.1681      1.00000
    223      -8.1204      1.00000
    224      -8.0659      1.00000
    225      -8.0389      1.00000
    226      -8.0300      1.00000
    227      -8.0127      1.00000
    228      -8.0086      1.00000
    229      -7.9807      1.00000
    230      -7.9607      1.00000
    231      -7.9473      1.00000
    232      -7.9265      1.00000
    233      -7.8888      1.00000
    234      -7.8802      1.00000
    235      -7.8647      1.00000
    236      -7.8540      1.00000
    237      -7.8289      1.00000
    238      -7.8057      1.00000
    239      -7.7683      1.00000
    240      -7.7479      1.00000
    241      -7.7229      1.00000
    242      -7.7130      1.00000
    243      -7.6503      1.00000
    244      -7.6134      1.00000
    245      -7.6041      1.00000
    246      -7.5647      1.00000
    247      -7.5401      1.00000
    248      -7.5072      1.00000
    249      -7.4897      1.00000
    250      -7.4723      1.00000
    251      -7.4539      1.00000
    252      -7.3909      1.00000
    253      -7.3356      1.00000
    254      -7.3083      1.00000
    255      -7.2943      1.00000
    256      -6.9029      1.00000
    257      -6.8975      1.00000
    258      -6.8742      1.00000
    259      -6.8590      1.00000
    260      -6.8484      1.00000
    261      -6.8380      1.00000
    262      -6.8134      1.00000
    263      -6.8026      1.00000
    264      -6.7840      1.00000
    265      -6.7624      1.00000
    266      -6.7117      1.00000
    267      -6.7019      1.00000
    268      -6.6703      1.00000
    269      -6.6628      1.00000
    270      -6.6521      1.00000
    271      -6.6364      1.00000
    272      -6.6100      1.00000
    273      -6.5880      1.00000
    274      -6.5599      1.00000
    275      -6.5140      1.00000
    276      -6.4982      1.00000
    277      -6.4822      1.00000
    278      -6.4621      1.00000
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    680      10.6859      0.00000
 Fermi energy:         2.3210766416

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8122      1.00000
      2     -23.7815      1.00000
      3     -23.7381      1.00000
      4     -23.6813      1.00000
      5     -23.6705      1.00000
      6     -23.6442      1.00000
      7     -23.5525      1.00000
      8     -23.5016      1.00000
      9     -23.4010      1.00000
     10     -23.3692      1.00000
     11     -23.3397      1.00000
     12     -23.3121      1.00000
     13     -23.2927      1.00000
     14     -23.2593      1.00000
     15     -23.2327      1.00000
     16     -23.2145      1.00000
     17     -23.1043      1.00000
     18     -23.0719      1.00000
     19     -23.0505      1.00000
     20     -23.0368      1.00000
     21     -23.0269      1.00000
     22     -23.0085      1.00000
     23     -23.0003      1.00000
     24     -22.9740      1.00000
     25     -22.9209      1.00000
     26     -22.8881      1.00000
     27     -22.8753      1.00000
     28     -22.8678      1.00000
     29     -22.6585      1.00000
     30     -22.6071      1.00000
     31     -22.5786      1.00000
     32     -22.5181      1.00000
     33     -22.4800      1.00000
     34     -22.4266      1.00000
     35     -22.4086      1.00000
     36     -22.3730      1.00000
     37     -22.3614      1.00000
     38     -22.3296      1.00000
     39     -22.3046      1.00000
     40     -22.2947      1.00000
     41     -22.2813      1.00000
     42     -22.2699      1.00000
     43     -22.2309      1.00000
     44     -22.1939      1.00000
     45     -21.9338      1.00000
     46     -21.9301      1.00000
     47     -21.9296      1.00000
     48     -21.9187      1.00000
     49     -21.9123      1.00000
     50     -21.9112      1.00000
     51     -21.8961      1.00000
     52     -21.8950      1.00000
     53     -21.8928      1.00000
     54     -21.8923      1.00000
     55     -21.8726      1.00000
     56     -21.8712      1.00000
     57     -21.8510      1.00000
     58     -21.8179      1.00000
     59     -21.7744      1.00000
     60     -21.7589      1.00000
     61     -21.7380      1.00000
     62     -21.7260      1.00000
     63     -21.7073      1.00000
     64     -21.6902      1.00000
     65     -21.6299      1.00000
     66     -21.5858      1.00000
     67     -21.5682      1.00000
     68     -21.5602      1.00000
     69     -21.5439      1.00000
     70     -21.4856      1.00000
     71     -21.4710      1.00000
     72     -21.4646      1.00000
     73     -21.4547      1.00000
     74     -21.4417      1.00000
     75     -21.4309      1.00000
     76     -21.4104      1.00000
     77     -21.3841      1.00000
     78     -21.3692      1.00000
     79     -21.3495      1.00000
     80     -21.3055      1.00000
     81     -21.2549      1.00000
     82     -21.2170      1.00000
     83     -21.1927      1.00000
     84     -21.1626      1.00000
     85     -21.1428      1.00000
     86     -21.1385      1.00000
     87     -21.1299      1.00000
     88     -21.1085      1.00000
     89     -21.1035      1.00000
     90     -21.0940      1.00000
     91     -21.0873      1.00000
     92     -21.0761      1.00000
     93     -21.0699      1.00000
     94     -21.0577      1.00000
     95     -21.0490      1.00000
     96     -21.0447      1.00000
     97     -21.0376      1.00000
     98     -21.0259      1.00000
     99     -21.0200      1.00000
    100     -21.0161      1.00000
    101     -21.0075      1.00000
    102     -20.9858      1.00000
    103     -20.9819      1.00000
    104     -20.9791      1.00000
    105     -20.9595      1.00000
    106     -20.9529      1.00000
    107     -20.9347      1.00000
    108     -20.9072      1.00000
    109     -20.8526      1.00000
    110     -20.8472      1.00000
    111     -20.8191      1.00000
    112     -20.8173      1.00000
    113     -20.8030      1.00000
    114     -20.7986      1.00000
    115     -20.7876      1.00000
    116     -20.7378      1.00000
    117     -20.6853      1.00000
    118     -20.6736      1.00000
    119     -20.6425      1.00000
    120     -20.6344      1.00000
    121     -20.6208      1.00000
    122     -20.6178      1.00000
    123     -20.6138      1.00000
    124     -20.5991      1.00000
    125     -19.9015      1.00000
    126     -19.7873      1.00000
    127     -19.6203      1.00000
    128     -19.4692      1.00000
    129     -13.6472      1.00000
    130     -13.6412      1.00000
    131     -13.6381      1.00000
    132     -13.6264      1.00000
    133     -13.6236      1.00000
    134     -13.6223      1.00000
    135     -13.6197      1.00000
    136     -13.6169      1.00000
    137     -13.6133      1.00000
    138     -13.6119      1.00000
    139     -13.6105      1.00000
    140     -13.6028      1.00000
    141     -13.5995      1.00000
    142     -13.5984      1.00000
    143     -13.5928      1.00000
    144     -13.5899      1.00000
    145     -13.5824      1.00000
    146     -13.5740      1.00000
    147     -13.5725      1.00000
    148     -13.5682      1.00000
    149     -13.5653      1.00000
    150     -13.5647      1.00000
    151     -13.5538      1.00000
    152     -13.5495      1.00000
    153     -13.5491      1.00000
    154     -13.5426      1.00000
    155     -13.5363      1.00000
    156     -13.5332      1.00000
    157     -13.5312      1.00000
    158     -13.5274      1.00000
    159     -13.5195      1.00000
    160     -13.4978      1.00000
    161     -13.4951      1.00000
    162     -13.4864      1.00000
    163     -13.4843      1.00000
    164     -13.4648      1.00000
    165     -13.4610      1.00000
    166     -13.4426      1.00000
    167     -13.4134      1.00000
    168     -13.3306      1.00000
    169     -13.3121      1.00000
    170     -13.2184      1.00000
    171     -13.0351      1.00000
    172     -13.0113      1.00000
    173     -12.9887      1.00000
    174     -12.9870      1.00000
    175     -12.9499      1.00000
    176     -12.9066      1.00000
    177     -11.5977      1.00000
    178     -11.4484      1.00000
    179     -11.4217      1.00000
    180     -11.3073      1.00000
    181     -11.0275      1.00000
    182     -10.9165      1.00000
    183     -10.8878      1.00000
    184     -10.8250      1.00000
    185     -10.7845      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
-14.124   0.007  -0.014 -13.172   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.172   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.320  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.320  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.079
  0.182   2.592  -0.022  -0.182  -0.629   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.025  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.132   0.181  -0.103  -0.218  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.629   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.103  -0.012   0.551  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.025  -0.218   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.079  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.054   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.693
   43        0.665   1.029   0.000   1.694
   44        0.673   1.041   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.027   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.558   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.697   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.697   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.252
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.731   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.711   0.000   5.269
  113        1.563   3.645   0.000   5.208
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.557   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.264
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.305
  133        1.556   3.748   0.000   5.304
  134        1.555   3.747   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.749   0.000   5.306
  138        1.556   3.748   0.000   5.303
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.287
  174        1.561   3.724   0.000   5.284
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.695   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   0.000   5.294
  193        1.559   3.732   0.000   5.291
  194        1.559   3.732   0.000   5.291
  195        1.559   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.293
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.293
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.822
--------------------------------------------------
tot        238.748 628.798   6.621 874.166



 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  -0.001
   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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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  -0.000   0.000  -0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.631   3.834

    FORLOC:  cpu time      0.0274: real time      0.0275
    FORHF :  cpu time    593.0924: real time    596.1721
    FORNL :  cpu time      2.8238: real time      2.8391
    STRESS:  cpu time      6.9454: real time      6.9811
    FORCOR:  cpu time      3.6157: real time      3.6342
    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  -14575.19299-13303.93887-14594.26200   299.68659  -194.58514   907.78539
  Hartree  8665.84958  9791.25005  8635.36484   187.18196  -162.96915   714.78231
  E(xc)   -3265.50747 -3261.20457 -3264.09705    -1.15327    -0.13408     0.29125
  Local   -9926.38872-12303.54181 -9851.18646  -485.77093   363.77522 -1619.20677
  n-local  -524.30257  -580.48886  -546.45189    14.99979     1.00673    -2.27105
  augment   648.52565   655.88400   648.77195    -3.31526     0.35681    -1.09153
  Kinetic 19640.50267 19656.58890 19643.68823    -7.01700     3.31743    -1.87359
  Fock    -3097.01554 -3093.45740 -3094.36805    -1.11013    -1.46159     1.22059
  -------------------------------------------------------------------------------------
  Total     -36.30900   -41.68817   -25.32005     3.50175     9.30622    -0.36340
  in kB     -19.19442   -22.03806   -13.38521     1.85117     4.91965    -0.19211
  external pressure =      -18.21 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
 -----------------------------------------------------------------------------------------------
   0.128E+01 -.446E+02 0.292E+02   -.155E+01 0.429E+02 -.289E+02   0.202E+00 0.123E+01 -.211E+00
   -.362E+01 -.747E+01 0.955E+01   0.325E+01 0.705E+01 -.949E+01   0.273E+00 0.312E+00 -.453E-01
   -.296E+02 0.480E+02 0.332E+02   0.283E+02 -.464E+02 -.325E+02   0.954E+00 -.117E+01 -.507E+00
   0.123E+01 -.113E+02 0.297E+02   -.152E+01 0.109E+02 -.292E+02   0.215E+00 0.240E+00 -.409E+00
   0.794E+01 -.752E+01 0.342E+02   -.816E+01 0.722E+01 -.336E+02   0.161E+00 0.217E+00 -.433E+00
   0.964E+01 -.277E+01 0.209E+02   -.994E+01 0.245E+01 -.205E+02   0.222E+00 0.231E+00 -.291E+00
   0.188E+02 0.344E+01 0.226E+02   -.190E+02 -.348E+01 -.222E+02   0.142E+00 0.263E-01 -.302E+00
   0.836E+01 -.710E+01 0.298E+02   -.864E+01 0.681E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.681E+01 -.490E+01 -.216E+02   -.632E+01 0.491E+01 0.211E+02   -.364E+00 -.797E-02 0.306E+00
   0.769E+01 0.113E+02 -.311E+02   -.730E+01 -.110E+02 0.304E+02   -.284E+00 -.207E+00 0.527E+00
   -.844E+01 0.211E+02 -.187E+02   0.862E+01 -.205E+02 0.184E+02   -.133E+00 -.439E+00 0.249E+00
   -.474E+00 0.660E+01 -.274E+02   0.821E+00 -.629E+01 0.268E+02   -.256E+00 -.227E+00 0.430E+00
   -.186E+02 -.675E+01 -.169E+02   0.188E+02 0.686E+01 0.166E+02   -.764E-01 -.806E-01 0.178E+00
   -.248E+02 0.206E+02 -.787E+02   0.243E+02 -.198E+02 0.767E+02   0.370E+00 -.558E+00 0.151E+01
   -.266E+01 0.119E+02 -.280E+02   0.296E+01 -.115E+02 0.276E+02   -.215E+00 -.301E+00 0.316E+00
   -.808E+01 -.270E+01 -.252E+02   0.833E+01 0.285E+01 0.246E+02   -.180E+00 -.115E+00 0.419E+00
   -.181E+02 -.715E+00 -.586E+01   0.170E+02 0.105E+01 0.511E+01   0.124E+01 -.348E+00 0.778E+00
   -.135E+02 -.779E+01 -.588E+01   0.128E+02 0.711E+01 0.483E+01   0.719E+00 0.749E+00 0.110E+01
   -.128E+02 -.773E+01 -.677E+01   0.119E+02 0.697E+01 0.607E+01   0.859E+00 0.824E+00 0.713E+00
   -.758E+01 -.883E+01 -.383E+01   0.754E+01 0.795E+01 0.331E+01   0.296E-01 0.945E+00 0.534E+00
   -.980E+01 -.680E+01 -.849E+01   0.916E+01 0.625E+01 0.753E+01   0.670E+00 0.596E+00 0.100E+01
   -.101E+02 -.561E+01 -.413E+01   0.941E+01 0.489E+01 0.335E+01   0.761E+00 0.790E+00 0.814E+00
   -.120E+02 -.591E+01 -.434E+01   0.112E+02 0.524E+01 0.365E+01   0.858E+00 0.729E+00 0.710E+00
   0.128E+02 0.840E+01 0.576E+01   -.120E+02 -.767E+01 -.484E+01   -.789E+00 -.794E+00 -.959E+00
   0.128E+02 0.475E+01 0.635E+01   -.120E+02 -.416E+01 -.565E+01   -.824E+00 -.642E+00 -.725E+00
   0.121E+02 0.449E+01 0.620E+01   -.112E+02 -.400E+01 -.535E+01   -.866E+00 -.529E+00 -.872E+00
   0.127E+02 0.928E+01 0.544E+01   -.119E+02 -.843E+01 -.473E+01   -.870E+00 -.921E+00 -.736E+00
   0.121E+02 0.837E+01 0.361E+01   -.112E+02 -.770E+01 -.296E+01   -.910E+00 -.733E+00 -.670E+00
   0.105E+02 0.273E+01 0.434E+01   -.972E+01 -.217E+01 -.362E+01   -.854E+00 -.617E+00 -.744E+00
   0.142E+02 0.634E+01 0.655E+01   -.132E+02 -.571E+01 -.575E+01   -.991E+00 -.694E+00 -.831E+00
   0.130E+02 0.764E+01 0.339E+01   -.122E+02 -.711E+01 -.280E+01   -.867E+00 -.578E+00 -.606E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.143E+02 0.204E+02   -.200E+01 0.154E+00 0.132E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.200E+01 0.225E+00 0.303E+00
   -.223E+02 -.123E+02 -.143E+02   0.240E+02 0.127E+02 0.143E+02   -.169E+01 -.445E+00 0.345E-01
   -.218E+02 -.788E+01 -.230E+02   0.241E+02 0.807E+01 0.224E+02   -.227E+01 -.182E+00 0.608E+00
   -.189E+02 -.994E+01 -.184E+02   0.210E+02 0.102E+02 0.177E+02   -.207E+01 -.241E+00 0.728E+00
   -.152E+02 -.139E+02 -.161E+02   0.173E+02 0.141E+02 0.155E+02   -.213E+01 -.189E+00 0.621E+00
   -.171E+02 -.138E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.434E+00 0.556E+00
   -.156E+02 -.108E+02 -.169E+02   0.178E+02 0.112E+02 0.163E+02   -.216E+01 -.377E+00 0.620E+00
   0.191E+02 0.902E+01 0.201E+02   -.212E+02 -.980E+01 -.195E+02   0.213E+01 0.771E+00 -.585E+00
   0.222E+02 0.125E+02 0.195E+02   -.241E+02 -.127E+02 -.184E+02   0.190E+01 0.265E+00 -.114E+01
   0.173E+02 0.152E+02 0.196E+02   -.194E+02 -.151E+02 -.192E+02   0.201E+01 -.507E-01 -.444E+00
   0.199E+02 0.132E+02 0.171E+02   -.219E+02 -.135E+02 -.167E+02   0.193E+01 0.262E+00 -.413E+00
   0.419E+00 0.393E+01 0.216E+02   -.639E+01 -.678E+01 -.200E+02   0.587E+01 0.283E+01 -.158E+01
   0.192E+02 0.103E+02 0.168E+02   -.213E+02 -.106E+02 -.163E+02   0.200E+01 0.290E+00 -.484E+00
   0.207E+02 0.119E+02 0.202E+02   -.229E+02 -.122E+02 -.196E+02   0.218E+01 0.266E+00 -.614E+00
   0.185E+02 0.120E+02 0.172E+02   -.205E+02 -.124E+02 -.166E+02   0.205E+01 0.333E+00 -.597E+00
   -.702E+01 0.217E+01 -.222E+02   0.970E+01 -.323E+01 0.207E+02   -.265E+01 0.106E+01 0.148E+01
   0.620E+01 0.332E+01 -.331E+02   0.480E+00 -.421E+01 0.289E+02   -.658E+01 0.885E+00 0.408E+01
   -.108E+02 0.122E+02 -.239E+02   0.130E+02 -.119E+02 0.217E+02   -.222E+01 -.276E+00 0.224E+01
   -.121E+02 0.665E+01 -.265E+02   0.143E+02 -.647E+01 0.238E+02   -.218E+01 -.171E+00 0.265E+01
   -.845E+01 0.749E+01 -.254E+02   0.106E+02 -.747E+01 0.228E+02   -.211E+01 -.280E-01 0.259E+01
   -.139E+02 0.738E+01 -.300E+02   0.148E+02 -.765E+01 0.264E+02   -.863E+00 0.260E+00 0.354E+01
   -.537E+01 0.116E+02 -.242E+02   0.775E+01 -.113E+02 0.215E+02   -.234E+01 -.239E+00 0.269E+01
   -.577E+01 0.109E+02 -.241E+02   0.798E+01 -.106E+02 0.215E+02   -.217E+01 -.360E+00 0.253E+01
   0.111E+02 -.132E+02 0.272E+02   -.133E+02 0.128E+02 -.248E+02   0.211E+01 0.406E+00 -.237E+01
   0.104E+02 -.849E+01 0.210E+02   -.126E+02 0.843E+01 -.186E+02   0.225E+01 0.579E-01 -.238E+01
   0.512E+01 -.434E+01 0.238E+02   -.752E+01 0.444E+01 -.216E+02   0.236E+01 -.872E-01 -.218E+01
   0.578E+01 -.113E+02 0.262E+02   -.848E+01 0.110E+02 -.235E+02   0.267E+01 0.306E+00 -.261E+01
   0.365E+01 -.154E+02 0.254E+02   -.618E+01 0.145E+02 -.229E+02   0.249E+01 0.903E+00 -.244E+01
   0.680E+01 -.639E+01 0.263E+02   -.916E+01 0.626E+01 -.237E+02   0.233E+01 0.124E+00 -.257E+01
   0.119E+02 -.686E+01 0.275E+02   -.141E+02 0.684E+01 -.247E+02   0.221E+01 0.338E-01 -.281E+01
   0.827E+01 -.105E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.213E+01 0.124E+00 -.270E+01
   0.331E+01 -.142E+02 0.858E+01   -.645E+01 0.138E+02 -.228E+01   0.309E+01 0.334E+00 -.621E+01
   -.554E+01 -.707E+01 -.124E+02   0.235E+01 0.578E+01 0.148E+02   0.315E+01 0.126E+01 -.243E+01
   -.461E+00 -.138E+02 -.158E+02   -.269E+01 0.120E+02 0.179E+02   0.310E+01 0.180E+01 -.203E+01
   0.130E+01 -.194E+02 -.135E+02   -.429E+01 0.172E+02 0.152E+02   0.294E+01 0.223E+01 -.165E+01
   0.170E+01 -.214E+02 -.114E+02   -.485E+01 0.194E+02 0.133E+02   0.309E+01 0.205E+01 -.186E+01
   0.552E+01 -.159E+02 -.129E+02   -.874E+01 0.140E+02 0.148E+02   0.317E+01 0.187E+01 -.183E+01
   0.250E+01 -.132E+02 -.107E+02   -.585E+01 0.112E+02 0.128E+02   0.330E+01 0.195E+01 -.205E+01
   0.113E+01 -.177E+02 -.109E+02   -.459E+01 0.158E+02 0.128E+02   0.341E+01 0.191E+01 -.193E+01
   -.118E+01 0.141E+02 0.159E+02   0.451E+01 -.123E+02 -.176E+02   -.328E+01 -.184E+01 0.162E+01
   -.445E+00 0.154E+02 0.989E+01   0.355E+01 -.134E+02 -.118E+02   -.305E+01 -.199E+01 0.188E+01
   0.144E+02 0.209E+02 0.202E+02   -.684E+01 -.184E+02 -.208E+02   -.744E+01 -.250E+01 0.579E+00
   -.148E+01 0.159E+02 0.102E+02   0.475E+01 -.143E+02 -.123E+02   -.322E+01 -.153E+01 0.205E+01
   0.442E+00 0.157E+02 0.138E+02   0.283E+01 -.138E+02 -.157E+02   -.322E+01 -.185E+01 0.192E+01
   -.261E+01 0.185E+02 0.809E+01   0.592E+01 -.167E+02 -.105E+02   -.327E+01 -.183E+01 0.236E+01
   -.262E+01 0.265E+02 0.147E+02   0.509E+01 -.237E+02 -.160E+02   -.241E+01 -.273E+01 0.125E+01
   -.529E-01 0.158E+02 0.147E+02   0.322E+01 -.136E+02 -.167E+02   -.312E+01 -.211E+01 0.196E+01
   0.675E+02 0.636E+02 -.162E+02   -.795E+02 -.766E+02 0.226E+02   0.964E+01 0.106E+02 -.521E+01
   0.673E+02 0.652E+02 -.235E+02   -.797E+02 -.783E+02 0.298E+02   0.100E+02 0.107E+02 -.519E+01
   0.658E+02 0.689E+02 -.169E+02   -.783E+02 -.818E+02 0.235E+02   0.101E+02 0.105E+02 -.542E+01
   0.653E+02 0.680E+02 -.202E+02   -.779E+02 -.806E+02 0.269E+02   0.102E+02 0.102E+02 -.547E+01
   0.477E+01 0.893E+02 -.282E+02   -.265E+02 -.105E+03 0.341E+02   0.177E+02 0.128E+02 -.483E+01
   0.596E+02 0.639E+02 -.238E+02   -.721E+02 -.771E+02 0.308E+02   0.101E+02 0.107E+02 -.569E+01
   0.640E+02 0.646E+02 -.174E+02   -.768E+02 -.774E+02 0.242E+02   0.104E+02 0.104E+02 -.552E+01
   0.629E+02 0.653E+02 -.230E+02   -.757E+02 -.782E+02 0.294E+02   0.103E+02 0.105E+02 -.516E+01
   -.668E+02 -.650E+02 0.147E+02   0.796E+02 0.778E+02 -.213E+02   -.104E+02 -.104E+02 0.533E+01
   -.677E+02 -.715E+02 0.174E+02   0.803E+02 0.834E+02 -.237E+02   -.102E+02 -.962E+01 0.515E+01
   -.684E+02 -.625E+02 0.200E+02   0.808E+02 0.745E+02 -.263E+02   -.101E+02 -.971E+01 0.510E+01
   -.720E+02 -.482E+02 0.827E+01   0.848E+02 0.602E+02 -.145E+02   -.104E+02 -.975E+01 0.508E+01
   -.636E+02 -.617E+02 0.209E+02   0.762E+02 0.744E+02 -.274E+02   -.102E+02 -.104E+02 0.534E+01
   -.592E+02 -.722E+02 0.241E+02   0.714E+02 0.862E+02 -.307E+02   -.992E+01 -.113E+02 0.541E+01
   -.603E+02 -.714E+02 0.269E+02   0.735E+02 0.847E+02 -.341E+02   -.107E+02 -.107E+02 0.587E+01
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 -----------------------------------------------------------------------------------------------
   0.388E+01 -.874E+00 0.102E+02   0.355E-13 0.526E-12 0.625E-12   -.382E+01 0.102E+01 -.931E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58300      2.55480      4.98845        -0.000315     -0.000491      0.000296
      1.61282     -1.00634     11.85973        -0.001482      0.000351      0.000930
      1.73395     10.31128      4.94782         0.005215     -0.003061     -0.001680
     -0.18892      6.50394     11.88800        -0.001977      0.000403      0.001119
     10.92721      2.63245      4.98482        -0.000627      0.000412     -0.000498
      8.94462     -1.00777     11.83952        -0.000663     -0.001430     -0.000877
      9.20543     10.17995      4.97510         0.000917     -0.001822      0.000432
      7.14933      6.51024     11.84908        -0.000779     -0.000339     -0.000811
     -0.00706      1.19856      1.91463        -0.000970      0.000261     -0.000568
     -1.97001     -2.42419      8.76419         0.004027      0.001046     -0.001158
     -1.87027      8.75767      1.90666        -0.000479      0.000656      0.000257
     -3.84827      5.09298      8.78243         0.000776      0.001788     -0.000912
      7.17964      1.17022      1.96748        -0.001264     -0.001614      0.001310
      5.27054     -2.36933      8.65014         0.000253      0.000298     -0.000685
      5.45780      8.74593      1.91094        -0.000255     -0.000483     -0.000605
      3.45525      5.07092      8.77201        -0.000515      0.000045     -0.000008
      1.86716     -5.26419     12.33387         0.000696     -0.001630     -0.000852
      2.02783      5.95089      5.47545         0.001537      0.001682      0.001589
      0.05163      2.30255     12.33801        -0.001999      0.002304     -0.003767
     11.23394     -1.60874      5.46033        -0.000315     -0.001937     -0.002067
      9.16896     -5.23993     12.33127        -0.002617     -0.000281      0.000815
      9.35886      5.93354      5.45950        -0.001929     -0.000018      0.002563
      7.38199      2.27962     12.34589        -0.002389     -0.001493      0.000210
     -0.29597      5.45233      1.41858        -0.000654      0.000931     -0.003908
     -2.27673      1.82473      8.29019        -0.001377      0.001327      0.003370
     -2.12370     12.94577      1.40335        -0.003399      0.000604      0.001160
     -4.09698      9.27231      8.30404        -0.001186     -0.000157      0.004378
      7.01417      5.44035      1.42977        -0.003234      0.000146      0.002683
      5.03274      1.78106      8.31331         0.002516      0.000388      0.003558
      5.23250     12.95896      1.42129        -0.000826     -0.001136      0.000213
      3.21787      9.34850      8.27733        -0.001284      0.000695      0.000557
      3.82556      5.41380      1.14999        -0.003053     -0.001335     -0.006444
      1.82375      1.75790      8.09138         0.004479      0.004981     -0.002973
      2.01801     12.91798      1.19275         0.007085      0.001946     -0.010482
      0.00738      9.31297      8.00953        -0.000799      0.002919      0.004142
     11.15766      5.38922      1.17290        -0.004151      0.001088     -0.006371
      9.19575      1.74305      8.06380        -0.007533     -0.003698      0.007640
      9.34819     12.92154      1.15169         0.001894     -0.000154     -0.003579
      7.36307      9.24226      8.06428         0.004208     -0.000314      0.004868
     -0.23126     -1.52267      5.71420         0.001745     -0.004769      0.003727
     -2.28676     -5.15927     12.54386         0.002017      0.002752     -0.002902
     -2.10246      5.97805      5.70649        -0.003741      0.003743     -0.001017
     -4.07256      2.34259     12.58156        -0.000409     -0.003954     -0.004490
      7.13370     -1.56369      5.72898         0.004839     -0.000527      0.000541
      5.04704     -5.19699     12.60483        -0.004644      0.001062      0.001334
      5.22042      5.99070      5.71900         0.000444     -0.002012      0.000729
      3.24680      2.34135     12.58328        -0.002403      0.002527      0.000146
      3.76815      2.44903      1.01832        -0.002921      0.012421     -0.003448
      1.76289     -1.20583      8.07495        -0.001018     -0.000807      0.001096
      1.97727      9.93709      1.07738         0.007306      0.003005     -0.005535
     -0.03510      6.32081      7.95920         0.000414      0.003830      0.000646
     11.10677      2.40110      1.08326        -0.001902     -0.002373     -0.000050
      9.23234     -1.24000      7.97323         0.001350     -0.005619      0.004366
      9.29583      9.93244      1.07284        -0.001258      0.002377     -0.003128
      7.31339      6.26598      7.95694         0.003915      0.000151      0.000867
     -0.22626      1.45780      5.81149         0.001780      0.004003      0.007770
     -2.22723     -2.18362     12.66438         0.009645      0.002119     -0.004371
     -2.07955      8.95848      5.78025        -0.010519     -0.000354      0.011643
     -4.02658      5.30865     12.69272         0.006716      0.001894      0.004654
      7.08841      1.43408      5.82654        -0.001045      0.004029      0.003419
      5.09839     -2.20915     12.69490         0.000693     -0.003703     -0.001586
      5.28668      8.97942      5.80374         0.000070      0.000456     -0.004557
      3.28684      5.32916     12.66610        -0.001791      0.000254     -0.000663
      3.60742     -0.16181      2.70856        -0.003140     -0.000754     -0.004796
      1.60261     -3.84291      9.63126        -0.003775     -0.005240      0.004590
      1.83249      7.32687      2.73984         0.004458     -0.000627      0.000326
     -0.15398      3.71454      9.62453         0.001328      0.005383      0.006075
     10.96181     -0.20675      2.74750        -0.004259      0.002585     -0.003631
      8.98125     -3.85091      9.62148         0.004238     -0.002750      0.001078
      9.15569      7.31624      2.74128        -0.002111     -0.001425      0.004603
      7.16823      3.65098      9.62467        -0.000256     -0.006079      0.001212
     -0.09283      4.06615      4.14379         0.001992      0.005045      0.002119
     -2.08042      0.43104     11.00585         0.006404      0.000468      0.003827
     -1.90950     11.52755      4.09711        -0.005274      0.004402     -0.014841
     -3.88266      7.91845     11.02190         0.004511      0.000681     -0.002716
      7.21518      4.05702      4.15461         0.000689      0.000674     -0.000638
      5.25361      0.40419     11.03486        -0.001638      0.000520      0.001169
      5.53721     11.58110      4.12215         0.006439     -0.004057     -0.003196
      3.43698      7.93744     10.99852        -0.003438      0.001333      0.003153
     -1.75503     -1.98262      5.83894         0.004935     -0.000525     -0.003972
     -3.80691     -5.62101     12.68272        -0.001290      0.000933      0.001132
     -3.62902      5.53255      5.84454         0.006714      0.000900      0.000555
     -5.59911      1.90372     12.72451         0.003343     -0.001674      0.001323
      5.70077     -2.16243      5.92334         0.002771     -0.000924     -0.000332
      3.52659     -5.66179     12.74170        -0.000034     -0.000976      0.001775
      3.69284      5.55989      5.86640         0.002338     -0.000566      0.002829
      1.71882      1.90158     12.71203         0.003318      0.001574     -0.000158
      5.35537      5.85130      1.02534         0.000153     -0.000606      0.001345
      3.36129      2.16226      7.95840        -0.005949      0.000648     -0.000980
      3.55573     13.33531      1.05790        -0.005866     -0.001144      0.001830
      1.54573      9.71727      7.89872         0.004617      0.002313     -0.001685
     12.68375      5.83335      1.03726         0.003285     -0.000792      0.000843
     10.70734      2.23873      7.91515         0.006066     -0.000154     -0.000524
     10.86853     13.37191      0.99141        -0.001885     -0.001152     -0.000151
      8.89055      9.67336      7.92679        -0.002076     -0.000344     -0.000567
      3.90621      1.37742      2.20112        -0.001953     -0.008429      0.004153
      1.71223     -2.23874      9.33652         0.000469      0.004754     -0.001993
      2.10046      8.88897      2.30932        -0.001813     -0.001271      0.002432
      0.08091      5.29270      9.21733         0.000063      0.001614     -0.001124
     11.22778      1.36370      2.32851        -0.000292     -0.003928      0.003312
      9.31524     -2.29288      9.21205         0.001044     -0.002357      0.000053
      9.41134      8.88275      2.30842         0.000943      0.001661     -0.002163
      7.44871      5.21232      9.18712         0.000307      0.000430     -0.000157
     -0.33973      2.49812      4.56558         0.001343     -0.001114     -0.000011
     -2.35136     -1.13288     11.43225        -0.000039     -0.002921     -0.000907
     -2.30597      9.97169      4.53444         0.001697      0.003984     -0.001329
     -4.17293      6.36357     11.46545        -0.003091     -0.004889      0.002013
      6.97283      2.49199      4.59102        -0.000855     -0.002199      0.000286
      4.97082     -1.15575     11.46640        -0.003886     -0.002698      0.002350
      5.21373     10.02570      4.56216         0.001000      0.001058      0.000542
      3.17175      6.36563     11.41782        -0.001521      0.002965     -0.002091
      5.02840      2.39781      0.06177        -0.001241     -0.002067      0.001901
      3.10795     -1.32798      7.29793        -0.000333     -0.003421     -0.001601
      3.23956      9.86571      0.11525        -0.002669      0.002593      0.006783
      1.22855      6.22595      7.00269         0.000166      0.001421     -0.000404
     12.36080      2.31571      0.11338         0.002133     -0.002331     -0.003437
     10.49792     -1.34213      7.01954         0.001768     -0.002800     -0.003823
     10.55231      9.84290      0.11024         0.002290     -0.001893     -0.000848
      8.56752      6.19715      6.98786        -0.000162     -0.001827      0.000255
     -1.50001      1.55064      6.75740         0.004452      0.001352     -0.003326
     -3.47488     -2.11049     13.64305        -0.007382      0.002010      0.005544
     -3.31512      8.99396      6.77881         0.006700     -0.002558     -0.005289
     -5.29496      5.34227     13.63960         0.000495     -0.000935     -0.002720
      5.83569      1.54310      6.79157         0.003787     -0.002184      0.000839
      3.84942     -2.12799     13.66873        -0.002234     -0.001654      0.005965
      4.02417      9.06852      6.75797        -0.003416      0.000251      0.001681
      2.02593      5.41726     13.62595        -0.000685     -0.001229     -0.000997
      4.85564     -1.05838      2.12118        -0.003399      0.003437      0.005774
      2.84377     -4.64011      8.92802         0.000794      0.001845     -0.000145
      3.05809      6.46456      2.09463        -0.005361      0.003425      0.003268
      1.09237      2.88062      8.99336         0.000026     -0.002409      0.000219
     12.18687     -1.07026      2.10756        -0.001026      0.000464     -0.001606
     10.19778     -4.75687      9.02352        -0.001306     -0.003378      0.003820
     10.38157      6.44174      2.11274        -0.000758     -0.001408      0.001674
      8.39355      2.76353      9.01684         0.005378     -0.008181      0.000336
     -1.33534      4.91901      4.76736         0.000626      0.000919     -0.002329
     -3.31563      1.29087     11.62958        -0.002913      0.002782     -0.000415
     -3.06965     12.47092      4.76726         0.011185      0.005813      0.001028
     -5.10198      8.82577     11.61224        -0.002546      0.005898      0.003361
      5.99036      4.93466      4.77853        -0.000817      0.000873      0.000764
      4.02880      1.29122     11.64906        -0.000894      0.000521      0.001047
      7.99856     -2.49276      4.73215         0.001177      0.001753      0.000422
      2.21846      8.80119     11.64936         0.002271     -0.001763     -0.006204
      3.63882     -0.05265      4.27531        -0.002063     -0.001417      0.003093
      1.74888     -3.95055     11.21739        -0.000055     -0.000585     -0.002254
      1.92121      7.26453      4.33404         0.000997      0.001169     -0.001178
     -0.07348      3.64435     11.22398        -0.000341      0.001649     -0.001190
     11.05640     -0.27074      4.34449         0.000692      0.000476      0.001977
      9.03466     -3.89958     11.22306        -0.002876     -0.000497      0.000899
      9.24949      7.26709      4.33849        -0.003636      0.000839     -0.004272
      7.25104      3.61033     11.22351        -0.000322     -0.000041      0.001961
     -0.17274      4.12310      2.54432         0.000133     -0.001817     -0.002224
     -2.15754      0.49090      9.40965         0.000551      0.001930     -0.004347
     -2.09703     11.59252      2.49721        -0.001146      0.000607      0.002694
     -3.96079      7.93722      9.42293         0.001171     -0.001209     -0.001709
      7.11821      4.10849      2.55557        -0.000317      0.001037     -0.000798
      5.18745      0.46122      9.44057        -0.000577     -0.000345      0.000265
      5.43624     11.61392      2.51929         0.000849     -0.000303      0.001243
      3.34192      8.00983      9.40348         0.000825     -0.000172     -0.003378
      3.65502      3.90964      1.72909        -0.001156     -0.007545      0.000597
      1.57571      0.28845      8.73143         0.001002      0.002233      0.000145
      1.86170     11.40433      1.76414        -0.003373     -0.003493      0.002283
     -0.16876      7.80543      8.61159        -0.000868      0.002103     -0.001064
     11.00270      3.87947      1.75855        -0.001493      0.004200      0.000273
      9.12832      0.23395      8.66279         0.004337      0.000689      0.000321
      9.19318     11.41256      1.73727        -0.001108     -0.003140     -0.000587
      7.20521      7.73203      8.65122         0.003071     -0.002507      0.001505
     -0.11175     -0.00874      5.12459         0.000303      0.005362     -0.000125
     -2.13813     -3.64832     11.95839        -0.002433     -0.002683     -0.000839
     -1.94263      7.47796      5.10882         0.000633     -0.003196     -0.002757
     -3.89684      3.84550     11.98795        -0.000433      0.001273      0.000374
      7.19221     -0.03190      5.14744         0.000080     -0.002311     -0.002673
      5.19558     -3.68690     12.02394        -0.003128      0.004642      0.002578
      5.38605      7.49781      5.13026         0.003363     -0.000209      0.002670
      3.39977      3.85011     11.99565        -0.000480      0.000773     -0.001122
      1.30416      4.54338      4.74410         0.000171     -0.000157     -0.003912
     -0.67922      0.89920     11.60694        -0.002578      0.000217      0.001422
     -0.46216     11.84875      4.59905         0.008586     -0.001295     -0.000411
     -2.47073      8.35836     11.62131         0.001845     -0.001480      0.001537
      8.62816      4.53072      4.72666         0.000267     -0.000607      0.000092
      6.66430      0.86011     11.62932        -0.001058     -0.001022      0.001598
      6.96751     11.99717      4.70440         0.003020     -0.000858     -0.001839
      4.84872      8.38973     11.59058        -0.000145      0.000267      0.000842
      2.22353     -0.66875      2.07391        -0.001502      0.001701     -0.001884
      3.84883     -1.56438      5.49509         0.002996      0.001946     -0.000808
     -0.16876      7.80543      8.61159        -0.000868      0.002103     -0.001064
     11.00270      3.87947      1.75855        -0.001493      0.004200      0.000273
      9.12832      0.23395      8.66279         0.004337      0.000689      0.000321
      9.19318     11.41256      1.73727        -0.001108     -0.003140     -0.000587
      7.20521      7.73203      8.65122         0.003071     -0.002507      0.001505
     -0.11175     -0.00874      5.12459         0.000303      0.005362     -0.000125
     -2.13813     -3.64832     11.95839        -0.002433     -0.002683     -0.000839
     -1.94263      7.47796      5.10882         0.000633     -0.003196     -0.002757
     -3.89684      3.84550     11.98795        -0.000433      0.001273      0.000374
      7.19221     -0.03190      5.14744         0.000080     -0.002311     -0.002673
      5.19558     -3.68690     12.02394        -0.003128      0.004642      0.002578
      5.38605      7.49781      5.13026         0.003363     -0.000209      0.002670
      3.39977      3.85011     11.99565        -0.000480      0.000773     -0.001122
      1.30416      4.54338      4.74410         0.000171     -0.000157     -0.003912
     -0.67922      0.89920     11.60694        -0.002578      0.000217      0.001422
     -0.46216     11.84875      4.59905         0.008586     -0.001295     -0.000411
     -2.47073      8.35836     11.62131         0.001845     -0.001480      0.001537
      8.62816      4.53072      4.72666         0.000267     -0.000607      0.000092
      6.66430      0.86011     11.62932        -0.001058     -0.001022      0.001598
      6.96751     11.99717      4.70440         0.003020     -0.000858     -0.001839
      4.84872      8.38973     11.59058        -0.000145      0.000267      0.000842
      2.22353     -0.66875      2.07391        -0.001502      0.001701     -0.001884
      3.84883     -1.56438      5.49509         0.002996      0.001946     -0.000808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.20866446
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49897801 eV

  energy without entropy =    -2093.49897801  energy(sigma->0) =    -2093.49897801
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1825: real time      0.1832
    SETDIJ:  cpu time      2.6787: real time      2.6870
    TRIAL :  cpu time    271.6184: real time    272.8128
    CORREC:  cpu time    273.9897: real time    275.2028
    CHARGE:  cpu time      0.1699: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time    548.7048: real time    551.1239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8708126E-04  (-0.1996052E-04)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3296595 magnetization       2.8714292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81908185
  -Hartree energ DENC   =    -27092.39063175
  -exchange      EXHF   =      4808.52913930
  -V(xc)+E(xc)   XCENC  =      1971.02008349
  PAW double counting   =    319221.12334883  -318343.51150078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22814143
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49906509 eV

  energy without entropy =    -2093.49906509  energy(sigma->0) =    -2093.49906509
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1825: real time      0.1833
    SETDIJ:  cpu time      2.6847: real time      2.6931
    TRIAL :  cpu time    272.1635: real time    273.3499
    CORREC:  cpu time    307.3307: real time    310.2009
    CHARGE:  cpu time      0.1658: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time    582.5282: real time    586.6052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1996881E-04  (-0.5887254E-05)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3296572 magnetization       2.8714308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81908185
  -Hartree energ DENC   =    -27092.39115440
  -exchange      EXHF   =      4808.52903399
  -V(xc)+E(xc)   XCENC  =      1971.02005314
  PAW double counting   =    319220.82281552  -318343.21077734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22769321
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49908506 eV

  energy without entropy =    -2093.49908506  energy(sigma->0) =    -2093.49908506
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


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




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


    POTLOK:  cpu time      4.6035: real time      4.6271
    SETDIJ:  cpu time      2.9645: real time      2.9797
    TRIAL :  cpu time    276.5364: real time    277.9817
    CORREC:  cpu time    267.9911: real time    269.2811
    CHARGE:  cpu time      0.1695: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time    552.2780: real time    555.0530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2907094E-02  (-0.2324867E-02)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3293542 magnetization       2.8714165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81909537
  -Hartree energ DENC   =    -27092.42217201
  -exchange      EXHF   =      4808.53043475
  -V(xc)+E(xc)   XCENC  =      1971.02049268
  PAW double counting   =    319222.97933306  -318345.36690002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.19603158
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49621939 eV

  energy without entropy =    -2093.49621939  energy(sigma->0) =    -2093.49621939
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1799: real time      0.1809
    SETDIJ:  cpu time      2.6750: real time      2.6857
    TRIAL :  cpu time    265.4046: real time    266.7677
    CORREC:  cpu time    268.9051: real time    270.2711
    CHARGE:  cpu time      0.1700: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time    537.3357: real time    540.0887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2325010E-02  (-0.4336084E-03)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3296456 magnetization       2.8714177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81909537
  -Hartree energ DENC   =    -27092.35246618
  -exchange      EXHF   =      4808.52508003
  -V(xc)+E(xc)   XCENC  =      1971.01804862
  PAW double counting   =    319222.25804409  -318344.64487450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.26100018
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49854440 eV

  energy without entropy =    -2093.49854440  energy(sigma->0) =    -2093.49854440
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1807: real time      0.1817
    SETDIJ:  cpu time      2.6860: real time      2.6978
    TRIAL :  cpu time    265.3778: real time    266.7488
    CORREC:  cpu time    267.3356: real time    268.6254
    CHARGE:  cpu time      0.1694: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time    535.7505: real time    538.4326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4336088E-03  (-0.8709934E-04)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3297017 magnetization       2.8714278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81909537
  -Hartree energ DENC   =    -27092.41274580
  -exchange      EXHF   =      4808.53060407
  -V(xc)+E(xc)   XCENC  =      1971.02069457
  PAW double counting   =    319221.06744007  -318343.45493051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.20866414
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49897801 eV

  energy without entropy =    -2093.49897801  energy(sigma->0) =    -2093.49897801
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1797: real time      0.1806
    SETDIJ:  cpu time      2.6755: real time      2.6945
    TRIAL :  cpu time    268.5449: real time    270.0428
    CORREC:  cpu time    269.3412: real time    270.7408
    CHARGE:  cpu time      0.1695: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time    540.9112: real time    543.8370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8707935E-04  (-0.1996120E-04)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3296595 magnetization       2.8714292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81909537
  -Hartree energ DENC   =    -27092.39062073
  -exchange      EXHF   =      4808.52913926
  -V(xc)+E(xc)   XCENC  =      1971.02008346
  PAW double counting   =    319221.12313886  -318343.51129073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22813894
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49906509 eV

  energy without entropy =    -2093.49906509  energy(sigma->0) =    -2093.49906509
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1804: real time      0.1816
    SETDIJ:  cpu time      2.6887: real time      2.6996
    TRIAL :  cpu time    267.6500: real time    268.9896
    CORREC:  cpu time    269.1970: real time    270.5011
    CHARGE:  cpu time      0.1685: real time      0.1693
    --------------------------------------------
      LOOP:  cpu time    539.8915: real time    542.5558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1997005E-04  (-0.5887174E-05)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3296572 magnetization       2.8714308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81909537
  -Hartree energ DENC   =    -27092.39113999
  -exchange      EXHF   =      4808.52903369
  -V(xc)+E(xc)   XCENC  =      1971.02005300
  PAW double counting   =    319220.82267305  -318343.21063488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22769366
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49908506 eV

  energy without entropy =    -2093.49908506  energy(sigma->0) =    -2093.49908506
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1790: real time      0.1799
    SETDIJ:  cpu time      2.6834: real time      2.6954
    TRIAL :  cpu time    278.7305: real time    280.1988
    CORREC:  cpu time    269.2907: real time    270.5947
    CHARGE:  cpu time      0.1670: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time    551.0623: real time    553.8909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5889749E-05  (-0.1795984E-05)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3296652 magnetization       2.8714316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81909537
  -Hartree energ DENC   =    -27092.39552252
  -exchange      EXHF   =      4808.52920397
  -V(xc)+E(xc)   XCENC  =      1971.02013852
  PAW double counting   =    319220.70602337  -318343.09405481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22350320
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49909095 eV

  energy without entropy =    -2093.49909095  energy(sigma->0) =    -2093.49909095
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1795: real time      0.1804
    SETDIJ:  cpu time      2.6848: real time      2.6957
    TRIAL :  cpu time    285.8312: real time    292.5286
    CORREC:  cpu time    266.0690: real time    267.3369
    CHARGE:  cpu time      0.1663: real time      0.1671
    --------------------------------------------
      LOOP:  cpu time    554.9317: real time    562.9207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1794563E-05  (-0.6833125E-06)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3296693 magnetization       2.8714314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81909537
  -Hartree energ DENC   =    -27092.39502242
  -exchange      EXHF   =      4808.52918825
  -V(xc)+E(xc)   XCENC  =      1971.02012303
  PAW double counting   =    319221.01187062  -318343.39995209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22392388
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49909275 eV

  energy without entropy =    -2093.49909275  energy(sigma->0) =    -2093.49909275
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1796: real time      0.1807
    SETDIJ:  cpu time      2.6863: real time      2.6974
    TRIAL :  cpu time    262.4097: real time    263.7336
    CORREC:  cpu time    265.7373: real time    267.0540
    EDDIAG:  cpu time    261.3370: real time    262.6337
    CHARGE:  cpu time      0.1697: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time    792.5205: real time    796.4823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6816281E-06  (-0.3184989E-06)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3296715 magnetization       2.8714322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81909537
  -Hartree energ DENC   =    -27092.39446972
  -exchange      EXHF   =      4808.52930560
  -V(xc)+E(xc)   XCENC  =      1971.02012936
  PAW double counting   =    319221.28441583  -318343.67248120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22453533
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49909343 eV

  energy without entropy =    -2093.49909343  energy(sigma->0) =    -2093.49909343
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9257


 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  -5.0345       2  -5.2485       3  -4.6984       4  -5.3212       5  -5.3583
       6  -5.3620       7  -5.2078       8  -5.3650       9  -5.3314      10  -5.2391
      11  -5.2815      12  -5.3397      13  -5.3467      14  -4.7262      15  -5.3502
      16  -5.3459      17 -70.7524      18 -70.8641      19 -70.9371      20 -70.8020
      21 -70.9002      22 -70.9078      23 -70.9033      24 -70.9298      25 -70.9016
      26 -70.7022      27 -70.8070      28 -70.9175      29 -70.8043      30 -70.9173
      31 -70.8547      32 -82.1268      33 -82.0196      34 -82.0571      35 -82.0578
      36 -82.1766      37 -82.1276      38 -82.1180      39 -82.0807      40 -81.8717
      41 -82.1346      42 -82.1086      43 -82.1398      44 -81.3959      45 -82.1379
      46 -82.1303      47 -82.1712      48 -81.9133      49 -81.4316      50 -82.1034
      51 -82.1253      52 -82.1555      53 -81.9497      54 -82.1455      55 -82.1410
      56 -82.0461      57 -82.1708      58 -81.9805      59 -82.0963      60 -82.0035
      61 -82.1198      62 -82.0696      63 -82.1638      64 -81.1443      65 -81.6034
      66 -81.7541      67 -81.8043      68 -81.7865      69 -81.7443      70 -81.8286
      71 -81.8044      72 -81.7663      73 -81.7901      74 -81.0897      75 -81.8130
      76 -81.7903      77 -81.7683      78 -81.6436      79 -81.7981      80 -63.3455
      81 -63.5725      82 -63.5650      83 -63.5838      84 -62.2026      85 -63.5682
      86 -63.5299      87 -63.5960      88 -63.5820      89 -63.4613      90 -63.5343
      91 -63.4103      92 -63.5928      93 -63.5648      94 -63.4972      95 -63.5018
      96 -64.0241      97 -64.0631      98 -64.3391      99 -64.3961     100 -64.3954
     101 -64.3116     102 -64.4078     103 -64.4170     104 -64.3374     105 -64.4006
     106 -64.0801     107 -64.3984     108 -64.3271     109 -64.3554     110 -64.3131
     111 -64.4162     112 -63.3687     113 -62.2018     114 -63.4802     115 -63.4517
     116 -63.4985     117 -63.3845     118 -63.4765     119 -63.5001     120 -63.4353
     121 -63.5128     122 -63.3767     123 -63.3870     124 -63.3413     125 -63.4628
     126 -63.3605     127 -63.4983     128 -64.0144     129 -64.1525     130 -64.2678
     131 -64.2304     132 -64.2614     133 -64.2245     134 -64.3153     135 -64.2923
     136 -64.2699     137 -64.2855     138 -63.9282     139 -64.3087     140 -64.2655
     141 -64.2899     142 -63.9198     143 -64.2744     144 -62.0218     145 -63.1009
     146 -63.1716     147 -63.2944     148 -63.2281     149 -63.2196     150 -63.2668
     151 -63.2723     152 -63.2562     153 -63.2436     154 -62.9283     155 -63.2540
     156 -63.2479     157 -63.1593     158 -63.1972     159 -63.2174     160 -64.2111
     161 -64.0114     162 -64.2039     163 -64.2044     164 -64.3089     165 -64.2270
     166 -64.2655     167 -64.2703     168 -64.1183     169 -64.2978     170 -64.1951
     171 -64.2772     172 -63.9650     173 -64.2544     174 -64.2479     175 -64.3205
     176 -63.1956     177 -63.2562     178 -61.9082     179 -63.2686     180 -63.2450
     181 -63.2464     182 -63.1376     183 -63.2504     184 -62.9657     185 -63.1434
     186 -63.2308     187 -63.2660     188 -63.2245     189 -63.1551     190 -63.2630
     191 -63.2068     192 -64.2578     193 -64.3923     194 -64.1928     195 -64.3313
     196 -64.3073     197 -64.3679     198 -64.2906     199 -64.3722     200 -64.3099
     201 -64.0551     202 -64.3630     203 -64.3392     204 -64.3555     205 -63.9965
     206 -64.3803     207 -64.3635     208 -36.5460



 E-fermi :   2.3212     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2962105319

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8127      1.00000
      2     -23.7826      1.00000
      3     -23.7382      1.00000
      4     -23.6805      1.00000
      5     -23.6711      1.00000
      6     -23.6453      1.00000
      7     -23.5527      1.00000
      8     -23.5007      1.00000
      9     -23.4013      1.00000
     10     -23.3699      1.00000
     11     -23.3399      1.00000
     12     -23.3125      1.00000
     13     -23.2931      1.00000
     14     -23.2599      1.00000
     15     -23.2319      1.00000
     16     -23.2149      1.00000
     17     -23.1044      1.00000
     18     -23.0725      1.00000
     19     -23.0514      1.00000
     20     -23.0379      1.00000
     21     -23.0279      1.00000
     22     -23.0088      1.00000
     23     -23.0006      1.00000
     24     -22.9739      1.00000
     25     -22.9204      1.00000
     26     -22.8883      1.00000
     27     -22.8758      1.00000
     28     -22.8689      1.00000
     29     -22.6589      1.00000
     30     -22.6081      1.00000
     31     -22.5791      1.00000
     32     -22.5182      1.00000
     33     -22.4805      1.00000
     34     -22.4270      1.00000
     35     -22.4093      1.00000
     36     -22.3729      1.00000
     37     -22.3617      1.00000
     38     -22.3303      1.00000
     39     -22.3045      1.00000
     40     -22.2947      1.00000
     41     -22.2834      1.00000
     42     -22.2717      1.00000
     43     -22.2301      1.00000
     44     -22.1957      1.00000
     45     -21.9350      1.00000
     46     -21.9305      1.00000
     47     -21.9286      1.00000
     48     -21.9189      1.00000
     49     -21.9147      1.00000
     50     -21.9127      1.00000
     51     -21.8970      1.00000
     52     -21.8953      1.00000
     53     -21.8932      1.00000
     54     -21.8924      1.00000
     55     -21.8733      1.00000
     56     -21.8702      1.00000
     57     -21.8512      1.00000
     58     -21.8166      1.00000
     59     -21.7753      1.00000
     60     -21.7583      1.00000
     61     -21.7377      1.00000
     62     -21.7250      1.00000
     63     -21.7055      1.00000
     64     -21.6899      1.00000
     65     -21.6296      1.00000
     66     -21.5862      1.00000
     67     -21.5691      1.00000
     68     -21.5598      1.00000
     69     -21.5446      1.00000
     70     -21.4867      1.00000
     71     -21.4714      1.00000
     72     -21.4657      1.00000
     73     -21.4553      1.00000
     74     -21.4430      1.00000
     75     -21.4308      1.00000
     76     -21.4113      1.00000
     77     -21.3842      1.00000
     78     -21.3698      1.00000
     79     -21.3494      1.00000
     80     -21.3064      1.00000
     81     -21.2551      1.00000
     82     -21.2172      1.00000
     83     -21.1939      1.00000
     84     -21.1630      1.00000
     85     -21.1434      1.00000
     86     -21.1388      1.00000
     87     -21.1310      1.00000
     88     -21.1083      1.00000
     89     -21.1046      1.00000
     90     -21.0949      1.00000
     91     -21.0881      1.00000
     92     -21.0778      1.00000
     93     -21.0713      1.00000
     94     -21.0578      1.00000
     95     -21.0496      1.00000
     96     -21.0455      1.00000
     97     -21.0373      1.00000
     98     -21.0266      1.00000
     99     -21.0203      1.00000
    100     -21.0161      1.00000
    101     -21.0082      1.00000
    102     -20.9862      1.00000
    103     -20.9815      1.00000
    104     -20.9802      1.00000
    105     -20.9628      1.00000
    106     -20.9535      1.00000
    107     -20.9346      1.00000
    108     -20.9083      1.00000
    109     -20.8541      1.00000
    110     -20.8483      1.00000
    111     -20.8220      1.00000
    112     -20.8162      1.00000
    113     -20.8047      1.00000
    114     -20.7984      1.00000
    115     -20.7871      1.00000
    116     -20.7420      1.00000
    117     -20.6878      1.00000
    118     -20.6745      1.00000
    119     -20.6444      1.00000
    120     -20.6309      1.00000
    121     -20.6231      1.00000
    122     -20.6199      1.00000
    123     -20.6143      1.00000
    124     -20.6056      1.00000
    125     -20.0007      1.00000
    126     -19.8919      1.00000
    127     -19.7251      1.00000
    128     -19.5760      1.00000
    129     -13.6470      1.00000
    130     -13.6411      1.00000
    131     -13.6366      1.00000
    132     -13.6278      1.00000
    133     -13.6237      1.00000
    134     -13.6229      1.00000
    135     -13.6196      1.00000
    136     -13.6165      1.00000
    137     -13.6125      1.00000
    138     -13.6113      1.00000
    139     -13.6086      1.00000
    140     -13.6042      1.00000
    141     -13.6024      1.00000
    142     -13.5986      1.00000
    143     -13.5932      1.00000
    144     -13.5905      1.00000
    145     -13.5802      1.00000
    146     -13.5769      1.00000
    147     -13.5712      1.00000
    148     -13.5679      1.00000
    149     -13.5641      1.00000
    150     -13.5638      1.00000
    151     -13.5552      1.00000
    152     -13.5497      1.00000
    153     -13.5492      1.00000
    154     -13.5432      1.00000
    155     -13.5357      1.00000
    156     -13.5343      1.00000
    157     -13.5307      1.00000
    158     -13.5290      1.00000
    159     -13.5212      1.00000
    160     -13.5001      1.00000
    161     -13.4963      1.00000
    162     -13.4869      1.00000
    163     -13.4826      1.00000
    164     -13.4650      1.00000
    165     -13.4634      1.00000
    166     -13.4442      1.00000
    167     -13.4135      1.00000
    168     -13.3298      1.00000
    169     -13.3114      1.00000
    170     -13.2183      1.00000
    171     -13.0344      1.00000
    172     -13.0084      1.00000
    173     -12.9871      1.00000
    174     -12.9839      1.00000
    175     -12.9492      1.00000
    176     -12.9031      1.00000
    177     -11.5983      1.00000
    178     -11.4490      1.00000
    179     -11.4225      1.00000
    180     -11.3076      1.00000
    181     -11.0282      1.00000
    182     -10.9172      1.00000
    183     -10.8887      1.00000
    184     -10.8256      1.00000
    185     -10.7846      1.00000
    186     -10.7788      1.00000
    187     -10.7252      1.00000
    188     -10.6891      1.00000
    189     -10.6177      1.00000
    190     -10.5932      1.00000
    191     -10.5802      1.00000
    192     -10.4520      1.00000
    193     -10.2025      1.00000
    194     -10.1372      1.00000
    195     -10.0966      1.00000
    196     -10.0708      1.00000
    197     -10.0079      1.00000
    198      -9.9851      1.00000
    199      -9.9535      1.00000
    200      -9.8989      1.00000
    201      -9.8676      1.00000
    202      -9.8276      1.00000
    203      -9.7764      1.00000
    204      -9.7167      1.00000
    205      -9.2613      1.00000
    206      -9.0909      1.00000
    207      -8.9772      1.00000
    208      -8.9740      1.00000
    209      -8.9415      1.00000
    210      -8.9050      1.00000
    211      -8.8732      1.00000
    212      -8.8371      1.00000
    213      -8.8027      1.00000
    214      -8.7739      1.00000
    215      -8.7245      1.00000
    216      -8.6680      1.00000
    217      -8.5821      1.00000
    218      -8.4863      1.00000
    219      -8.4145      1.00000
    220      -8.3908      1.00000
    221      -8.2249      1.00000
    222      -8.1680      1.00000
    223      -8.1209      1.00000
    224      -8.0661      1.00000
    225      -8.0391      1.00000
    226      -8.0305      1.00000
    227      -8.0125      1.00000
    228      -8.0092      1.00000
    229      -7.9807      1.00000
    230      -7.9613      1.00000
    231      -7.9477      1.00000
    232      -7.9264      1.00000
    233      -7.8887      1.00000
    234      -7.8806      1.00000
    235      -7.8654      1.00000
    236      -7.8541      1.00000
    237      -7.8287      1.00000
    238      -7.8054      1.00000
    239      -7.7675      1.00000
    240      -7.7483      1.00000
    241      -7.7231      1.00000
    242      -7.7123      1.00000
    243      -7.6502      1.00000
    244      -7.6134      1.00000
    245      -7.6041      1.00000
    246      -7.5645      1.00000
    247      -7.5398      1.00000
    248      -7.5073      1.00000
    249      -7.4900      1.00000
    250      -7.4715      1.00000
    251      -7.4538      1.00000
    252      -7.3893      1.00000
    253      -7.3345      1.00000
    254      -7.3078      1.00000
    255      -7.2919      1.00000
    256      -6.9030      1.00000
    257      -6.8982      1.00000
    258      -6.8750      1.00000
    259      -6.8598      1.00000
    260      -6.8492      1.00000
    261      -6.8387      1.00000
    262      -6.8128      1.00000
    263      -6.8021      1.00000
    264      -6.7836      1.00000
    265      -6.7625      1.00000
    266      -6.7123      1.00000
    267      -6.7030      1.00000
    268      -6.6705      1.00000
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    680      10.6862      0.00000
 Fermi energy:         2.3212190047

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8127      1.00000
      2     -23.7825      1.00000
      3     -23.7381      1.00000
      4     -23.6802      1.00000
      5     -23.6711      1.00000
      6     -23.6453      1.00000
      7     -23.5522      1.00000
      8     -23.5000      1.00000
      9     -23.4013      1.00000
     10     -23.3698      1.00000
     11     -23.3399      1.00000
     12     -23.3122      1.00000
     13     -23.2927      1.00000
     14     -23.2596      1.00000
     15     -23.2314      1.00000
     16     -23.2136      1.00000
     17     -23.1044      1.00000
     18     -23.0725      1.00000
     19     -23.0514      1.00000
     20     -23.0378      1.00000
     21     -23.0277      1.00000
     22     -23.0077      1.00000
     23     -23.0004      1.00000
     24     -22.9737      1.00000
     25     -22.9192      1.00000
     26     -22.8872      1.00000
     27     -22.8738      1.00000
     28     -22.8665      1.00000
     29     -22.6589      1.00000
     30     -22.6076      1.00000
     31     -22.5789      1.00000
     32     -22.5173      1.00000
     33     -22.4803      1.00000
     34     -22.4268      1.00000
     35     -22.4092      1.00000
     36     -22.3728      1.00000
     37     -22.3615      1.00000
     38     -22.3295      1.00000
     39     -22.3039      1.00000
     40     -22.2937      1.00000
     41     -22.2813      1.00000
     42     -22.2703      1.00000
     43     -22.2284      1.00000
     44     -22.1933      1.00000
     45     -21.9350      1.00000
     46     -21.9305      1.00000
     47     -21.9286      1.00000
     48     -21.9189      1.00000
     49     -21.9147      1.00000
     50     -21.9127      1.00000
     51     -21.8970      1.00000
     52     -21.8953      1.00000
     53     -21.8932      1.00000
     54     -21.8924      1.00000
     55     -21.8733      1.00000
     56     -21.8702      1.00000
     57     -21.8511      1.00000
     58     -21.8166      1.00000
     59     -21.7749      1.00000
     60     -21.7574      1.00000
     61     -21.7369      1.00000
     62     -21.7240      1.00000
     63     -21.7045      1.00000
     64     -21.6892      1.00000
     65     -21.6284      1.00000
     66     -21.5860      1.00000
     67     -21.5689      1.00000
     68     -21.5596      1.00000
     69     -21.5444      1.00000
     70     -21.4865      1.00000
     71     -21.4713      1.00000
     72     -21.4656      1.00000
     73     -21.4553      1.00000
     74     -21.4429      1.00000
     75     -21.4308      1.00000
     76     -21.4112      1.00000
     77     -21.3841      1.00000
     78     -21.3696      1.00000
     79     -21.3492      1.00000
     80     -21.3062      1.00000
     81     -21.2549      1.00000
     82     -21.2172      1.00000
     83     -21.1938      1.00000
     84     -21.1629      1.00000
     85     -21.1433      1.00000
     86     -21.1387      1.00000
     87     -21.1308      1.00000
     88     -21.1082      1.00000
     89     -21.1045      1.00000
     90     -21.0946      1.00000
     91     -21.0881      1.00000
     92     -21.0776      1.00000
     93     -21.0711      1.00000
     94     -21.0578      1.00000
     95     -21.0495      1.00000
     96     -21.0455      1.00000
     97     -21.0373      1.00000
     98     -21.0265      1.00000
     99     -21.0202      1.00000
    100     -21.0161      1.00000
    101     -21.0079      1.00000
    102     -20.9861      1.00000
    103     -20.9814      1.00000
    104     -20.9799      1.00000
    105     -20.9622      1.00000
    106     -20.9532      1.00000
    107     -20.9341      1.00000
    108     -20.9081      1.00000
    109     -20.8541      1.00000
    110     -20.8482      1.00000
    111     -20.8218      1.00000
    112     -20.8161      1.00000
    113     -20.8046      1.00000
    114     -20.7983      1.00000
    115     -20.7870      1.00000
    116     -20.7384      1.00000
    117     -20.6878      1.00000
    118     -20.6745      1.00000
    119     -20.6443      1.00000
    120     -20.6309      1.00000
    121     -20.6225      1.00000
    122     -20.6199      1.00000
    123     -20.6141      1.00000
    124     -20.6008      1.00000
    125     -19.8973      1.00000
    126     -19.7838      1.00000
    127     -19.6152      1.00000
    128     -19.4628      1.00000
    129     -13.6470      1.00000
    130     -13.6411      1.00000
    131     -13.6366      1.00000
    132     -13.6278      1.00000
    133     -13.6237      1.00000
    134     -13.6229      1.00000
    135     -13.6196      1.00000
    136     -13.6165      1.00000
    137     -13.6125      1.00000
    138     -13.6113      1.00000
    139     -13.6086      1.00000
    140     -13.6042      1.00000
    141     -13.6024      1.00000
    142     -13.5986      1.00000
    143     -13.5932      1.00000
    144     -13.5905      1.00000
    145     -13.5802      1.00000
    146     -13.5769      1.00000
    147     -13.5712      1.00000
    148     -13.5679      1.00000
    149     -13.5641      1.00000
    150     -13.5638      1.00000
    151     -13.5552      1.00000
    152     -13.5497      1.00000
    153     -13.5492      1.00000
    154     -13.5432      1.00000
    155     -13.5357      1.00000
    156     -13.5343      1.00000
    157     -13.5307      1.00000
    158     -13.5290      1.00000
    159     -13.5212      1.00000
    160     -13.5001      1.00000
    161     -13.4963      1.00000
    162     -13.4869      1.00000
    163     -13.4826      1.00000
    164     -13.4650      1.00000
    165     -13.4634      1.00000
    166     -13.4442      1.00000
    167     -13.4135      1.00000
    168     -13.3295      1.00000
    169     -13.3110      1.00000
    170     -13.2171      1.00000
    171     -13.0345      1.00000
    172     -13.0084      1.00000
    173     -12.9870      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
-14.123   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.170  -0.004   0.006 -13.213  -0.004  -0.001   0.001
 -0.014  -0.004 -14.179  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.213  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.676
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.123   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.170  -0.004   0.006 -13.213  -0.004  -0.001   0.001
 -0.014  -0.004 -14.179  -0.012  -0.004 -13.221   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.213  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.221  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.676
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.129  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.080
  0.182   2.592  -0.022  -0.182  -0.629   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.129  -0.022   2.449   0.116   0.017  -0.493   0.025  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.132   0.181  -0.103  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.629   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.103  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.025  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.080  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.054   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.424   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.028   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.041   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.693
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.695
   76        0.667   1.025   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.697   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.698   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.302
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.285
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.279
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.711   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.260
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.706   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.264
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.297
  129        1.555   3.742   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.749   0.000   5.304
  134        1.555   3.747   0.000   5.302
  135        1.555   3.748   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.749   0.000   5.306
  138        1.556   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.747   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.686   0.000   5.245
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.288
  163        1.561   3.722   0.000   5.282
  164        1.561   3.724   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  168        1.561   3.725   0.000   5.287
  169        1.561   3.724   0.000   5.285
  170        1.562   3.725   0.000   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.694   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.695   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.291
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.294
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.295
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.822
--------------------------------------------------
tot        238.748 628.796   6.621 874.165



 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  -0.001
   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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000  -0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.001
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.631   3.834

    FORLOC:  cpu time      0.0171: real time      0.0172
    FORHF :  cpu time    490.3511: real time    492.6648
    FORNL :  cpu time      0.8047: real time      0.8081
    STRESS:  cpu time      2.4353: real time      2.4455
    FORCOR:  cpu time      0.1916: real time      0.1924
    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  -14574.81720-13304.94079-14593.72297   299.76191  -194.20524   907.90657
  Hartree  8665.87672  9791.00228  8635.51587   187.10521  -162.83594   714.70571
  E(xc)   -3265.50652 -3261.20055 -3264.09579    -1.15473    -0.13511     0.29061
  Local   -9926.74332-12302.39065 -9851.83376  -485.74544   363.29090 -1619.21219
  n-local  -524.25801  -580.53401  -546.40580    15.02331     1.03782    -2.25590
  augment   648.52050   655.88742   648.76787    -3.31562     0.35412    -1.09462
  Kinetic 19640.45275 19656.65934 19643.62907    -7.01773     3.29522    -1.90992
  Fock    -3097.00429 -3093.45358 -3094.36018    -1.11594    -1.45990     1.21575
  -------------------------------------------------------------------------------------
  Total     -36.25897   -41.75017   -25.28533     3.54096     9.34187    -0.35400
  in kB     -19.16797   -22.07084   -13.36685     1.87190     4.93850    -0.18714
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.125E+01 -.446E+02 0.292E+02   -.153E+01 0.429E+02 -.289E+02   0.203E+00 0.123E+01 -.209E+00
   -.362E+01 -.747E+01 0.954E+01   0.326E+01 0.705E+01 -.949E+01   0.270E+00 0.311E+00 -.438E-01
   -.296E+02 0.480E+02 0.332E+02   0.283E+02 -.464E+02 -.325E+02   0.956E+00 -.117E+01 -.507E+00
   0.122E+01 -.113E+02 0.297E+02   -.151E+01 0.109E+02 -.292E+02   0.213E+00 0.239E+00 -.408E+00
   0.796E+01 -.752E+01 0.341E+02   -.817E+01 0.722E+01 -.336E+02   0.159E+00 0.218E+00 -.433E+00
   0.964E+01 -.277E+01 0.209E+02   -.994E+01 0.246E+01 -.205E+02   0.221E+00 0.232E+00 -.292E+00
   0.188E+02 0.343E+01 0.225E+02   -.190E+02 -.346E+01 -.221E+02   0.143E+00 0.258E-01 -.300E+00
   0.835E+01 -.710E+01 0.298E+02   -.863E+01 0.681E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.682E+01 -.489E+01 -.216E+02   -.633E+01 0.491E+01 0.212E+02   -.364E+00 -.952E-02 0.304E+00
   0.772E+01 0.113E+02 -.311E+02   -.733E+01 -.110E+02 0.304E+02   -.283E+00 -.210E+00 0.528E+00
   -.843E+01 0.210E+02 -.187E+02   0.861E+01 -.205E+02 0.184E+02   -.135E+00 -.438E+00 0.247E+00
   -.458E+00 0.661E+01 -.274E+02   0.806E+00 -.631E+01 0.268E+02   -.257E+00 -.225E+00 0.430E+00
   -.187E+02 -.677E+01 -.169E+02   0.188E+02 0.688E+01 0.166E+02   -.752E-01 -.805E-01 0.176E+00
   -.248E+02 0.206E+02 -.787E+02   0.243E+02 -.198E+02 0.767E+02   0.370E+00 -.558E+00 0.152E+01
   -.266E+01 0.119E+02 -.280E+02   0.296E+01 -.115E+02 0.276E+02   -.215E+00 -.301E+00 0.315E+00
   -.809E+01 -.268E+01 -.252E+02   0.833E+01 0.284E+01 0.246E+02   -.180E+00 -.116E+00 0.421E+00
   -.181E+02 -.740E+00 -.587E+01   0.170E+02 0.107E+01 0.512E+01   0.124E+01 -.338E+00 0.784E+00
   -.135E+02 -.779E+01 -.588E+01   0.128E+02 0.710E+01 0.483E+01   0.720E+00 0.747E+00 0.110E+01
   -.128E+02 -.771E+01 -.680E+01   0.120E+02 0.696E+01 0.610E+01   0.864E+00 0.820E+00 0.727E+00
   -.760E+01 -.883E+01 -.384E+01   0.756E+01 0.795E+01 0.332E+01   0.358E-01 0.944E+00 0.536E+00
   -.982E+01 -.680E+01 -.847E+01   0.918E+01 0.626E+01 0.752E+01   0.678E+00 0.597E+00 0.994E+00
   -.102E+02 -.562E+01 -.412E+01   0.944E+01 0.489E+01 0.334E+01   0.771E+00 0.793E+00 0.808E+00
   -.120E+02 -.592E+01 -.432E+01   0.112E+02 0.524E+01 0.364E+01   0.868E+00 0.731E+00 0.707E+00
   0.128E+02 0.841E+01 0.572E+01   -.120E+02 -.768E+01 -.480E+01   -.793E+00 -.798E+00 -.947E+00
   0.127E+02 0.478E+01 0.639E+01   -.120E+02 -.418E+01 -.569E+01   -.818E+00 -.650E+00 -.737E+00
   0.120E+02 0.449E+01 0.622E+01   -.112E+02 -.401E+01 -.538E+01   -.862E+00 -.534E+00 -.879E+00
   0.127E+02 0.925E+01 0.549E+01   -.119E+02 -.840E+01 -.477E+01   -.866E+00 -.915E+00 -.756E+00
   0.121E+02 0.834E+01 0.363E+01   -.113E+02 -.767E+01 -.297E+01   -.914E+00 -.726E+00 -.676E+00
   0.106E+02 0.273E+01 0.436E+01   -.975E+01 -.217E+01 -.364E+01   -.865E+00 -.618E+00 -.752E+00
   0.142E+02 0.634E+01 0.657E+01   -.132E+02 -.571E+01 -.576E+01   -.998E+00 -.695E+00 -.835E+00
   0.130E+02 0.765E+01 0.337E+01   -.122E+02 -.711E+01 -.279E+01   -.864E+00 -.579E+00 -.605E+00
   -.198E+02 -.145E+02 -.205E+02   0.219E+02 0.143E+02 0.204E+02   -.201E+01 0.157E+00 0.151E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.201E+01 0.219E+00 0.311E+00
   -.222E+02 -.122E+02 -.144E+02   0.240E+02 0.127E+02 0.143E+02   -.173E+01 -.461E+00 0.612E-01
   -.218E+02 -.788E+01 -.230E+02   0.241E+02 0.807E+01 0.224E+02   -.227E+01 -.186E+00 0.596E+00
   -.189E+02 -.989E+01 -.184E+02   0.210E+02 0.101E+02 0.177E+02   -.206E+01 -.269E+00 0.748E+00
   -.152E+02 -.139E+02 -.161E+02   0.174E+02 0.140E+02 0.155E+02   -.210E+01 -.187E+00 0.594E+00
   -.170E+02 -.138E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.231E+01 -.436E+00 0.559E+00
   -.156E+02 -.109E+02 -.169E+02   0.178E+02 0.112E+02 0.163E+02   -.217E+01 -.374E+00 0.609E+00
   0.191E+02 0.903E+01 0.202E+02   -.212E+02 -.980E+01 -.196E+02   0.213E+01 0.780E+00 -.601E+00
   0.222E+02 0.125E+02 0.195E+02   -.241E+02 -.127E+02 -.183E+02   0.190E+01 0.262E+00 -.113E+01
   0.173E+02 0.152E+02 0.197E+02   -.193E+02 -.152E+02 -.192E+02   0.203E+01 -.674E-01 -.446E+00
   0.199E+02 0.132E+02 0.171E+02   -.219E+02 -.135E+02 -.167E+02   0.193E+01 0.274E+00 -.412E+00
   0.462E+00 0.392E+01 0.216E+02   -.643E+01 -.678E+01 -.200E+02   0.585E+01 0.282E+01 -.158E+01
   0.192E+02 0.103E+02 0.168E+02   -.212E+02 -.106E+02 -.163E+02   0.200E+01 0.278E+00 -.486E+00
   0.207E+02 0.119E+02 0.203E+02   -.229E+02 -.122E+02 -.197E+02   0.217E+01 0.274E+00 -.620E+00
   0.184E+02 0.120E+02 0.172E+02   -.205E+02 -.124E+02 -.166E+02   0.206E+01 0.328E+00 -.609E+00
   -.703E+01 0.221E+01 -.223E+02   0.971E+01 -.326E+01 0.208E+02   -.265E+01 0.103E+01 0.150E+01
   0.618E+01 0.327E+01 -.331E+02   0.495E+00 -.417E+01 0.289E+02   -.658E+01 0.900E+00 0.407E+01
   -.107E+02 0.122E+02 -.240E+02   0.130E+02 -.119E+02 0.217E+02   -.225E+01 -.292E+00 0.226E+01
   -.121E+02 0.667E+01 -.265E+02   0.143E+02 -.649E+01 0.238E+02   -.219E+01 -.178E+00 0.265E+01
   -.849E+01 0.750E+01 -.254E+02   0.106E+02 -.747E+01 0.228E+02   -.211E+01 -.362E-01 0.259E+01
   -.139E+02 0.735E+01 -.300E+02   0.148E+02 -.763E+01 0.264E+02   -.865E+00 0.273E+00 0.353E+01
   -.540E+01 0.116E+02 -.242E+02   0.777E+01 -.113E+02 0.215E+02   -.234E+01 -.247E+00 0.271E+01
   -.573E+01 0.109E+02 -.241E+02   0.795E+01 -.106E+02 0.215E+02   -.219E+01 -.359E+00 0.253E+01
   0.111E+02 -.132E+02 0.272E+02   -.133E+02 0.128E+02 -.248E+02   0.211E+01 0.398E+00 -.240E+01
   0.104E+02 -.848E+01 0.210E+02   -.127E+02 0.842E+01 -.186E+02   0.221E+01 0.490E-01 -.237E+01
   0.505E+01 -.435E+01 0.239E+02   -.745E+01 0.446E+01 -.217E+02   0.241E+01 -.906E-01 -.223E+01
   0.579E+01 -.113E+02 0.262E+02   -.850E+01 0.110E+02 -.235E+02   0.265E+01 0.299E+00 -.262E+01
   0.366E+01 -.154E+02 0.254E+02   -.618E+01 0.144E+02 -.230E+02   0.249E+01 0.894E+00 -.245E+01
   0.678E+01 -.640E+01 0.263E+02   -.915E+01 0.628E+01 -.237E+02   0.233E+01 0.127E+00 -.255E+01
   0.119E+02 -.689E+01 0.275E+02   -.142E+02 0.685E+01 -.246E+02   0.221E+01 0.404E-01 -.280E+01
   0.826E+01 -.106E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.213E+01 0.131E+00 -.270E+01
   0.333E+01 -.141E+02 0.852E+01   -.646E+01 0.138E+02 -.223E+01   0.309E+01 0.326E+00 -.619E+01
   -.557E+01 -.714E+01 -.123E+02   0.237E+01 0.584E+01 0.148E+02   0.317E+01 0.129E+01 -.244E+01
   -.388E+00 -.138E+02 -.159E+02   -.275E+01 0.120E+02 0.179E+02   0.307E+01 0.179E+01 -.202E+01
   0.134E+01 -.194E+02 -.135E+02   -.432E+01 0.171E+02 0.152E+02   0.293E+01 0.221E+01 -.166E+01
   0.171E+01 -.214E+02 -.115E+02   -.486E+01 0.193E+02 0.134E+02   0.310E+01 0.203E+01 -.185E+01
   0.553E+01 -.160E+02 -.129E+02   -.875E+01 0.141E+02 0.148E+02   0.316E+01 0.188E+01 -.183E+01
   0.248E+01 -.132E+02 -.107E+02   -.583E+01 0.112E+02 0.127E+02   0.330E+01 0.196E+01 -.206E+01
   0.108E+01 -.177E+02 -.108E+02   -.456E+01 0.158E+02 0.128E+02   0.342E+01 0.192E+01 -.193E+01
   -.118E+01 0.141E+02 0.159E+02   0.451E+01 -.123E+02 -.176E+02   -.327E+01 -.184E+01 0.161E+01
   -.426E+00 0.155E+02 0.989E+01   0.353E+01 -.135E+02 -.118E+02   -.306E+01 -.199E+01 0.188E+01
   0.143E+02 0.210E+02 0.202E+02   -.679E+01 -.184E+02 -.208E+02   -.741E+01 -.251E+01 0.619E+00
   -.145E+01 0.159E+02 0.102E+02   0.472E+01 -.143E+02 -.123E+02   -.323E+01 -.153E+01 0.204E+01
   0.439E+00 0.157E+02 0.138E+02   0.283E+01 -.138E+02 -.157E+02   -.322E+01 -.185E+01 0.192E+01
   -.263E+01 0.186E+02 0.809E+01   0.594E+01 -.167E+02 -.105E+02   -.326E+01 -.184E+01 0.237E+01
   -.263E+01 0.264E+02 0.147E+02   0.509E+01 -.237E+02 -.160E+02   -.242E+01 -.271E+01 0.126E+01
   -.847E-01 0.158E+02 0.147E+02   0.325E+01 -.136E+02 -.167E+02   -.311E+01 -.211E+01 0.195E+01
   0.676E+02 0.636E+02 -.162E+02   -.795E+02 -.766E+02 0.226E+02   0.964E+01 0.105E+02 -.520E+01
   0.673E+02 0.652E+02 -.235E+02   -.798E+02 -.784E+02 0.298E+02   0.100E+02 0.107E+02 -.519E+01
   0.659E+02 0.689E+02 -.169E+02   -.784E+02 -.819E+02 0.235E+02   0.101E+02 0.105E+02 -.542E+01
   0.654E+02 0.680E+02 -.202E+02   -.779E+02 -.806E+02 0.269E+02   0.102E+02 0.102E+02 -.548E+01
   0.476E+01 0.893E+02 -.282E+02   -.264E+02 -.105E+03 0.341E+02   0.177E+02 0.128E+02 -.483E+01
   0.595E+02 0.639E+02 -.238E+02   -.721E+02 -.771E+02 0.308E+02   0.101E+02 0.107E+02 -.570E+01
   0.640E+02 0.646E+02 -.174E+02   -.769E+02 -.774E+02 0.242E+02   0.104E+02 0.104E+02 -.552E+01
   0.630E+02 0.653E+02 -.230E+02   -.757E+02 -.782E+02 0.294E+02   0.103E+02 0.105E+02 -.516E+01
   -.668E+02 -.650E+02 0.147E+02   0.796E+02 0.778E+02 -.213E+02   -.104E+02 -.104E+02 0.532E+01
   -.678E+02 -.715E+02 0.174E+02   0.804E+02 0.833E+02 -.237E+02   -.102E+02 -.962E+01 0.514E+01
   -.684E+02 -.625E+02 0.200E+02   0.809E+02 0.745E+02 -.262E+02   -.101E+02 -.972E+01 0.508E+01
   -.719E+02 -.482E+02 0.828E+01   0.847E+02 0.602E+02 -.146E+02   -.104E+02 -.975E+01 0.509E+01
   -.635E+02 -.616E+02 0.208E+02   0.762E+02 0.744E+02 -.274E+02   -.102E+02 -.104E+02 0.533E+01
   -.591E+02 -.722E+02 0.241E+02   0.714E+02 0.862E+02 -.308E+02   -.992E+01 -.113E+02 0.541E+01
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 -----------------------------------------------------------------------------------------------
   0.386E+01 -.784E+00 0.103E+02   0.000E+00 0.128E-12 0.558E-12   -.381E+01 0.919E+00 -.944E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58298      2.55477      4.98846        -0.000625     -0.001081     -0.000294
      1.61276     -1.00633     11.85977        -0.000295      0.000757      0.000255
      1.73419     10.31114      4.94775         0.003542     -0.001900     -0.001648
     -0.18902      6.50395     11.88805        -0.000823      0.000883      0.000645
     10.92719      2.63246      4.98480         0.000325      0.000095     -0.000160
      8.94458     -1.00783     11.83949        -0.000122     -0.001402     -0.000351
      9.20547     10.17986      4.97511         0.000809     -0.001390     -0.000234
      7.14929      6.51023     11.84904        -0.000373     -0.000283     -0.000489
     -0.00710      1.19857      1.91461        -0.001019      0.000985      0.000797
     -1.96981     -2.42414      8.76413         0.003243      0.002106     -0.001587
     -1.87029      8.75769      1.90667         0.000404      0.000194      0.001064
     -3.84823      5.09306      8.78239         0.001059      0.000664     -0.001058
      7.17958      1.17014      1.96755        -0.001833     -0.001499      0.002530
      5.27055     -2.36931      8.65010         0.000250      0.000318     -0.001837
      5.45779      8.74590      1.91092        -0.000284     -0.000482     -0.000109
      3.45522      5.07093      8.77201        -0.000362      0.000623     -0.000314
      1.86714     -5.26427     12.33380         0.002404      0.004963      0.006597
      2.02789      5.95097      5.47550         0.001205      0.000604     -0.000136
      0.05151      2.30269     12.33784         0.002787     -0.000074      0.004992
     11.23395     -1.60882      5.46022         0.002791      0.000117     -0.002001
      9.16885     -5.23995     12.33131         0.001616     -0.000172     -0.000187
      9.35877      5.93353      5.45962         0.004593     -0.000159     -0.001618
      7.38186      2.27953     12.34593         0.005016     -0.000671      0.000099
     -0.29600      5.45239      1.41843        -0.001563     -0.001597      0.004495
     -2.27679      1.82482      8.29031         0.001712     -0.001947     -0.005780
     -2.12385     12.94583      1.40344         0.000265     -0.000767     -0.006531
     -4.09704      9.27230      8.30426        -0.000264      0.000878     -0.007399
      7.01407      5.44036      1.42994        -0.001719      0.001521     -0.001179
      5.03287      1.78106      8.31345        -0.004603     -0.001869     -0.002919
      5.23246     12.95892      1.42132        -0.000743     -0.001120      0.000762
      3.21780      9.34853      8.27734         0.001523     -0.000351     -0.000380
      3.82548      5.41374      1.14975        -0.007931     -0.000370      0.015051
      1.82375      1.75808      8.09106         0.004382     -0.001971      0.012796
      2.01820     12.91813      1.19224        -0.018121     -0.010753      0.023815
      0.00739      9.31314      8.00972        -0.000320      0.000752     -0.015370
     11.15753      5.38954      1.17258         0.007324     -0.021864      0.013022
      9.19564      1.74299      8.06408         0.013333     -0.005116     -0.011542
      9.34827     12.92145      1.15160        -0.005586      0.004091      0.001196
      7.36322      9.24218      8.06456        -0.008870      0.000080     -0.007884
     -0.23112     -1.52284      5.71440         0.002571      0.011323     -0.011924
     -2.28678     -5.15913     12.54376        -0.002658     -0.001938      0.005300
     -2.10253      5.97826      5.70636         0.005097     -0.004722     -0.001915
     -4.07251      2.34245     12.58148        -0.002652      0.004502     -0.000606
      7.13394     -1.56365      5.72900        -0.014214     -0.011712     -0.003523
      5.04695     -5.19687     12.60479         0.000608     -0.006911      0.004418
      5.22048      5.99062      5.71902        -0.003517      0.001890      0.002593
      3.24673      2.34148     12.58339         0.006236     -0.003145     -0.009748
      3.76803      2.44925      1.01814        -0.002455     -0.012598      0.009555
      1.76281     -1.20592      8.07494         0.006303      0.010262     -0.002448
      1.97746      9.93713      1.07716        -0.012951     -0.001665      0.013966
     -0.03506      6.32099      7.95920        -0.004550      0.000796     -0.005496
     11.10680      2.40102      1.08334        -0.005782      0.001278     -0.005564
      9.23235     -1.24026      7.97329         0.002249      0.002805     -0.003166
      9.29585      9.93256      1.07265        -0.003957     -0.006720      0.013571
      7.31352      6.26597      7.95694        -0.007875     -0.003433      0.002270
     -0.22609      1.45806      5.81183         0.000763     -0.005080     -0.020475
     -2.22689     -2.18359     12.66435        -0.020896     -0.002526      0.001021
     -2.07993      8.95840      5.78058         0.028632      0.004835     -0.029025
     -4.02616      5.30873     12.69302        -0.022441     -0.008647     -0.010767
      7.08838      1.43414      5.82670         0.003118     -0.005980     -0.008777
      5.09834     -2.20923     12.69488        -0.000854      0.001419      0.007553
      5.28657      8.97938      5.80353         0.002793      0.001825      0.012571
      3.28678      5.32916     12.66608         0.002424      0.005629     -0.003614
      3.60716     -0.16180      2.70843         0.003913     -0.003019      0.010722
      1.60248     -3.84306      9.63141         0.012022      0.017376     -0.005998
      1.83264      7.32692      2.73982        -0.013331     -0.001898      0.002282
     -0.15396      3.71482      9.62473        -0.003260     -0.006574     -0.009982
     10.96166     -0.20659      2.74739         0.003271     -0.010334      0.006018
      8.98138     -3.85111      9.62152        -0.007034      0.003378      0.000671
      9.15562      7.31614      2.74139         0.002822      0.006619     -0.003949
      7.16822      3.65063      9.62469         0.003560      0.011865      0.002846
     -0.09287      4.06633      4.14388         0.004339     -0.003273     -0.006651
     -2.08022      0.43111     11.00588        -0.006772     -0.002487     -0.001648
     -1.90957     11.52783      4.09657         0.017574     -0.006168      0.022909
     -3.88249      7.91845     11.02184        -0.011628     -0.004009      0.000638
      7.21517      4.05705      4.15463         0.000801     -0.001946     -0.002327
      5.25349      0.40420     11.03488         0.001577     -0.002905      0.004775
      5.53748     11.58088      4.12202        -0.001174      0.009670      0.005769
      3.43686      7.93749     10.99858         0.004088      0.001869     -0.004838
     -1.75488     -1.98266      5.83876         0.002190     -0.003309     -0.002791
     -3.80688     -5.62095     12.68277        -0.003200      0.001438      0.000143
     -3.62879      5.53258      5.84458        -0.007954      0.000644      0.000089
     -5.59901      1.90364     12.72456        -0.001899     -0.001845      0.000102
      5.70084     -2.16250      5.92333         0.009141      0.003503     -0.000113
      3.52654     -5.66185     12.74180         0.002468     -0.001038     -0.000274
      3.69289      5.55985      5.86653         0.002613      0.000016      0.002222
      1.71898      1.90165     12.71202        -0.009208      0.001596     -0.000285
      5.35521      5.85123      1.02540         0.003261      0.000442     -0.000140
      3.36115      2.16231      7.95837         0.005382      0.001967     -0.001859
      3.55551     13.33527      1.05800         0.010336      0.001708     -0.002625
      1.54589      9.71736      7.89864        -0.004374      0.000443     -0.000490
     12.68380      5.83328      1.03730        -0.002328      0.000794     -0.001389
     10.70744      2.23868      7.91513        -0.003387     -0.001087      0.000482
     10.86844     13.37186      0.99140         0.006059      0.000386     -0.000423
      8.89049      9.67335      7.92675         0.006511      0.000907      0.001207
      3.90612      1.37717      2.20119        -0.002976      0.010444     -0.008217
      1.71225     -2.23854      9.33644        -0.003282     -0.011731      0.008105
      2.10039      8.88894      2.30941         0.000582      0.006415     -0.006138
      0.08092      5.29274      9.21731        -0.000192      0.005609     -0.000533
     11.22775      1.36356      2.32863        -0.000167      0.003890     -0.001199
      9.31530     -2.29298      9.21207         0.001247     -0.005456      0.001797
      9.41138      8.88278      2.30838        -0.000071      0.000586     -0.004465
      7.44873      5.21236      9.18712        -0.000059     -0.009904      0.002307
     -0.33967      2.49807      4.56557         0.002706      0.005667      0.000727
     -2.35136     -1.13297     11.43215         0.004423      0.000807      0.000316
     -2.30590      9.97183      4.53442         0.000203      0.000627      0.003591
     -4.17308      6.36340     11.46550         0.002043      0.004991     -0.000054
      6.97280      2.49195      4.59098        -0.000743     -0.000179      0.001593
      4.97064     -1.15589     11.46652        -0.003398      0.005407     -0.003421
      5.21380     10.02582      4.56215        -0.001020     -0.006898     -0.000426
      3.17167      6.36576     11.41771        -0.002395     -0.003737      0.003078
      5.02834      2.39773      0.06187         0.003849      0.000053     -0.005573
      3.10794     -1.32813      7.29787        -0.004849     -0.001591      0.003147
      3.23954      9.86582      0.11547         0.013990      0.001383     -0.010821
      1.22854      6.22602      7.00268         0.000274      0.000377     -0.000197
     12.36084      2.31561      0.11326        -0.003265     -0.002271      0.002990
     10.49796     -1.34225      7.01941        -0.001702     -0.003408      0.000566
     10.55240      9.84281      0.11020         0.000798     -0.000408      0.000480
      8.56753      6.19707      6.98786         0.001855     -0.001098     -0.000236
     -1.49984      1.55070      6.75726        -0.009876      0.004656      0.010991
     -3.47512     -2.11040     13.64321         0.013285     -0.000164     -0.014326
     -3.31488      8.99385      6.77864        -0.019007     -0.000640      0.020830
     -5.29496      5.34222     13.63947         0.001066      0.000791      0.002546
      5.83583      1.54302      6.79166        -0.003258     -0.000396      0.005757
      3.84941     -2.12809     13.66891        -0.000497     -0.001817      0.004301
      4.02406      9.06852      6.75802         0.002705     -0.001447     -0.003776
      2.02590      5.41721     13.62590        -0.003737     -0.001166      0.001155
      4.85559     -1.05832      2.12138         0.003704     -0.006079     -0.006426
      2.84381     -4.64003      8.92801        -0.004558      0.004454      0.005980
      3.05793      6.46463      2.09472         0.005785     -0.007218     -0.007246
      1.09238      2.88053      8.99340        -0.005488      0.005926      0.004228
     12.18684     -1.07027      2.10747        -0.003116      0.000460     -0.002034
     10.19770     -4.75702      9.02369         0.004435     -0.006641      0.002532
     10.38157      6.44163      2.11277        -0.005294      0.003355      0.004522
      8.39373      2.76322      9.01691        -0.006724      0.003708      0.010049
     -1.33531      4.91906      4.76727        -0.003080      0.005065      0.001036
     -3.31570      1.29092     11.62950         0.004354     -0.003197     -0.005140
     -3.06912     12.47115      4.76727         0.004465      0.010301      0.003967
     -5.10204      8.82598     11.61234         0.010460     -0.006588     -0.008012
      5.99034      4.93469      4.77855         0.001779     -0.001204     -0.001640
      4.02878      1.29121     11.64908        -0.003691      0.004305      0.004201
      7.99865     -2.49271      4.73213         0.008705     -0.005109     -0.002963
      2.21847      8.80118     11.64915        -0.006094      0.005742      0.002082
      3.63873     -0.05272      4.27545        -0.002578      0.000275     -0.007922
      1.74888     -3.95060     11.21733        -0.000170     -0.001543      0.004023
      1.92126      7.26456      4.33409         0.001649      0.001549     -0.003116
     -0.07348      3.64441     11.22401        -0.001051      0.004423      0.002355
     11.05643     -0.27073      4.34457        -0.001083      0.001069     -0.005367
      9.03453     -3.89958     11.22308        -0.002339     -0.000802      0.001838
      9.24933      7.26713      4.33837        -0.002603     -0.002305      0.008130
      7.25103      3.61034     11.22360        -0.000917     -0.001838     -0.001183
     -0.17272      4.12302      2.54419         0.000360     -0.000222      0.003002
     -2.15750      0.49094      9.40962         0.000455      0.001189      0.000241
     -2.09709     11.59256      2.49729        -0.004540      0.003485     -0.016436
     -3.96074      7.93719      9.42278         0.002329     -0.002367      0.004623
      7.11819      4.10854      2.55549        -0.000597     -0.000506      0.004820
      5.18742      0.46122      9.44060         0.000042     -0.001018      0.001368
      5.43627     11.61392      2.51935        -0.000429     -0.000482     -0.005821
      3.34196      8.00981      9.40338         0.000719     -0.000523      0.001367
      3.65497      3.90957      1.72916        -0.001055      0.000084     -0.000842
      1.57576      0.28861      8.73147         0.001582     -0.000378     -0.004852
      1.86155     11.40416      1.76427        -0.000263      0.011715     -0.006650
     -0.16881      7.80552      8.61155        -0.000932      0.003127      0.002494
     11.00262      3.87943      1.75858         0.001242      0.011053     -0.004714
      9.12850      0.23393      8.66284         0.001657     -0.008433     -0.000036
      9.19313     11.41251      1.73723        -0.000454     -0.001109     -0.001549
      7.20536      7.73198      8.65128         0.004119     -0.003620      0.002850
     -0.11175     -0.00856      5.12455         0.000503     -0.001445      0.007402
     -2.13823     -3.64844     11.95833         0.001280      0.010163     -0.000094
     -1.94262      7.47782      5.10874        -0.002296      0.010209     -0.001878
     -3.89687      3.84557     11.98795         0.003663     -0.000367      0.002917
      7.19222     -0.03197      5.14733         0.000148      0.006206      0.000451
      5.19542     -3.68684     12.02408        -0.002489      0.002065     -0.000753
      5.38620      7.49784      5.13040         0.001127     -0.007474     -0.003238
      3.39974      3.85016     11.99560        -0.000405      0.000610     -0.000914
      1.30429      4.54345      4.74397        -0.002059      0.001425     -0.003898
     -0.67929      0.89923     11.60703         0.003639      0.002396      0.004685
     -0.46192     11.84862      4.59896        -0.002167     -0.002096     -0.006556
     -2.47060      8.35834     11.62140        -0.000108     -0.002663     -0.001728
      8.62819      4.53070      4.72667        -0.001128     -0.000064      0.000282
      6.66431      0.86009     11.62942        -0.006118     -0.004292     -0.001326
      6.96767     11.99713      4.70432         0.003446     -0.003438     -0.003255
      4.84872      8.38974     11.59063        -0.002996     -0.001280     -0.000529
      2.22343     -0.66871      2.07381        -0.006864     -0.000684     -0.004130
      0.20748     -4.36111      9.05330        -0.005415     -0.003769     -0.001239
      0.42328      6.86250      2.14886         0.009330      0.007055      0.004204
     -1.55179      3.23069      9.02678         0.008258      0.008651      0.006698
      9.55381     -0.66539      2.15311        -0.002181     -0.000304     -0.000848
      7.57382     -4.29197      9.01318         0.002563     -0.000180      0.000754
      7.74474      6.84640      2.16324        -0.002852      0.000156     -0.000981
      5.75494      3.19961      9.04193        -0.000185     -0.001025      0.001194
      1.15483      1.77816      6.60453         0.007649      0.006854      0.002161
     -0.82209     -1.87056     13.42383         0.002901     -0.000858     -0.002010
     -0.67775      9.30084      6.53088        -0.002964     -0.001129      0.003326
     -2.63039      5.62971     13.46307         0.009251      0.003826     -0.000409
      8.49507      1.74333      6.59462         0.005174     -0.000305      0.008311
      6.50532     -1.89867     13.45295        -0.009907     -0.000817     -0.010966
      6.68161      9.26808      6.58830         0.000275     -0.000657      0.006832
      4.68168      5.64368     13.43668        -0.002047      0.001208     -0.002745
      2.36043      2.15087      0.26078        -0.003685      0.001673     -0.004094
      0.41396     -1.51366      7.20355        -0.001302      0.002041      0.005783
      0.58412      9.62019      TEWEN  =    -42472.86933964
  -Hartree energ DENC   =    -27092.33658498
  -exchange      EXHF   =      4808.52983944
  -V(xc)+E(xc)   XCENC  =      1971.02024536
  PAW double counting   =    319221.53852291  -318343.92681357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.23278992
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49920131 eV

  energy without entropy =    -2093.49920131  energy(sigma->0) =    -2093.49920131
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1837: real time      0.1845
    SETDIJ:  cpu time      2.6787: real time      2.6865
    TRIAL :  cpu time    264.6706: real time    265.7661
    CORREC:  cpu time    267.1139: real time    268.2121
    CHARGE:  cpu time      0.1644: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time    534.8122: real time    537.0218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6950740E-05  (-0.2117080E-05)
 number of electron    1126.0000063 magnetization       3.9999998
 augmentation part      142.3298202 magnetization       2.8714703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.86933964
  -Hartree energ DENC   =    -27092.33339581
  -exchange      EXHF   =      4808.52957440
  -V(xc)+E(xc)   XCENC  =      1971.02009401
  PAW double counting   =    319221.37692431  -318343.76494755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.23583708
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49920826 eV

  energy without entropy =    -2093.49920826  energy(sigma->0) =    -2093.49920826
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


--------------------------------------- Ionic step        5  -------------------------------------------




--------------------------------------- Iteration      5(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1764: real time      0.1776
    SETDIJ:  cpu time      2.6880: real time      2.7018
    TRIAL :  cpu time    392.0509: real time    394.5108
    CORREC:  cpu time    269.8763: real time    271.3552
    CHARGE:  cpu time      0.1656: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time    664.9708: real time    668.9255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9479181E-03  (-0.8749029E-03)
 number of electron    1126.0000063 magnetization       3.9999998
 augmentation part      142.3297681 magnetization       2.8714674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.86934847
  -Hartree energ DENC   =    -27092.37955257
  -exchange      EXHF   =      4808.52966646
  -V(xc)+E(xc)   XCENC  =      1971.02021326
  PAW double counting   =    319222.51121631  -318344.89891894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.18913997
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49814483 eV

  energy without entropy =    -2093.49814483  energy(sigma->0) =    -2093.49814483
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1815: real time      0.1825
    SETDIJ:  cpu time      2.6768: real time      2.6875
    TRIAL :  cpu time    261.8504: real time    263.1292
    CORREC:  cpu time    264.0770: real time    265.5767
    CHARGE:  cpu time      0.1662: real time      0.1670
    --------------------------------------------
      LOOP:  cpu time    528.9529: real time    531.7561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8750022E-03  (-0.1507739E-03)
 number of electron    1126.0000063 magnetization       3.9999998
 augmentation part      142.3298790 magnetization       2.8714972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.86934847
  -Hartree energ DENC   =    -27092.28498351
  -exchange      EXHF   =      4808.52714679
  -V(xc)+E(xc)   XCENC  =      1971.01893337
  PAW double counting   =    319214.32746979  -318336.71497320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.28098370
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49901983 eV

  energy without entropy =    -2093.49901983  energy(sigma->0) =    -2093.49901983
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1801: real time      0.1811
    SETDIJ:  cpu time      2.6777: real time      2.6883
    TRIAL :  cpu time    262.2291: real time    263.7535
    CORREC:  cpu time    263.8944: real time    265.3976
    CHARGE:  cpu time      0.1633: real time      0.1641
    --------------------------------------------
      LOOP:  cpu time    529.1457: real time    532.1969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1507727E-03  (-0.3071276E-04)
 number of electron    1126.0000063 magnetization       3.9999998
 augmentation part      142.3298541 magnetization       2.8714831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.86934847
  -Hartree energ DENC   =    -27092.33509497
  -exchange      EXHF   =      4808.53037364
  -V(xc)+E(xc)   XCENC  =      1971.02048257
  PAW double counting   =    319219.84939506  -318342.23777786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.23491968
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49917060 eV

  energy without entropy =    -2093.49917060  energy(sigma->0) =    -2093.49917060
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1804: real time      0.1813
    SETDIJ:  cpu time      2.6849: real time      2.6954
    TRIAL :  cpu time    262.7965: real time    264.0737
    CORREC:  cpu time    263.7730: real time    265.0717
    CHARGE:  cpu time      0.1650: real time      0.1658
    --------------------------------------------
      LOOP:  cpu time    529.6003: real time    532.2120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3070621E-04  (-0.6949127E-05)
 number of electron    1126.0000063 magnetization       3.9999998
 augmentation part      142.3298168 magnetization       2.8714744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.86934847
  -Hartree energ DENC   =    -27092.33657591
  -exchange      EXHF   =      4808.52983935
  -V(xc)+E(xc)   XCENC  =      1971.02024531
  PAW double counting   =    319221.53844890  -318343.92673956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.23279003
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49920131 eV

  energy without entropy =    -2093.49920131  energy(sigma->0) =    -2093.49920131
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1808: real time      0.1818
    SETDIJ:  cpu time      2.6842: real time      2.6947
    TRIAL :  cpu time    261.2309: real time    262.5096
    CORREC:  cpu time    262.7202: real time    264.0323
    CHARGE:  cpu time      0.1652: real time      0.1659
    --------------------------------------------
      LOOP:  cpu time    526.9934: real time    529.5974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6950972E-05  (-0.2116742E-05)
 number of electron    1126.0000063 magnetization       3.9999998
 augmentation part      142.3298202 magnetization       2.8714703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.86934847
  -Hartree energ DENC   =    -27092.33338696
  -exchange      EXHF   =      4808.52957432
  -V(xc)+E(xc)   XCENC  =      1971.02009397
  PAW double counting   =    319221.37685714  -318343.76488033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.23583704
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49920826 eV

  energy without entropy =    -2093.49920826  energy(sigma->0) =    -2093.49920826
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1804: real time      0.1812
    SETDIJ:  cpu time      2.6791: real time      2.6883
    TRIAL :  cpu time    261.7732: real time    262.9180
    CORREC:  cpu time    262.0396: real time    263.2072
    CHARGE:  cpu time      0.1619: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time    526.8355: real time    529.1917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2117410E-05  (-0.6923673E-06)
 number of electron    1126.0000063 magnetization       3.9999998
 augmentation part      142.3298315 magnetization       2.8714682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.86934847
  -Hartree energ DENC   =    -27092.33279050
  -exchange      EXHF   =      4808.52960648
  -V(xc)+E(xc)   XCENC  =      1971.02009283
  PAW double counting   =    319221.00467060  -318343.39268111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.23647930
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49921038 eV

  energy without entropy =    -2093.49921038  energy(sigma->0) =    -2093.49921038
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1799: real time      0.1809
    SETDIJ:  cpu time      2.6787: real time      2.6894
    TRIAL :  cpu time    257.7746: real time    259.1339
    CORREC:  cpu time    258.8826: real time    260.6879
    EDDIAG:  cpu time    255.8217: real time    257.1237
    CHARGE:  cpu time      0.1659: real time      0.1667
    --------------------------------------------
      LOOP:  cpu time    775.5046: real time    779.9936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6919781E-06  (-0.2992261E-06)
 number of electron    1126.0000063 magnetization       3.9999998
 augmentation part      142.3298364 magnetization       2.8714684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.86934847
  -Hartree energ DENC   =    -27092.33333890
  -exchange      EXHF   =      4808.52974954
  -V(xc)+E(xc)   XCENC  =      1971.02012216
  PAW double counting   =    319220.96871701  -318343.35673630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.23601922
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49921107 eV

  energy without entropy =    -2093.49921107  energy(sigma->0) =    -2093.49921107
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9244


 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  -5.0356       2  -5.2467       3  -4.7015       4  -5.3183       5  -5.3593
       6  -5.3624       7  -5.2079       8  -5.3652       9  -5.3329      10  -5.2379
      11  -5.2829      12  -5.3389      13  -5.3466      14  -4.7270      15  -5.3488
      16  -5.3458      17 -70.7496      18 -70.8661      19 -70.9332      20 -70.8033
      21 -70.9008      22 -70.9066      23 -70.9030      24 -70.9337      25 -70.9014
      26 -70.7012      27 -70.8024      28 -70.9159      29 -70.8033      30 -70.9149
      31 -70.8561      32 -82.1254      33 -82.0205      34 -82.0556      35 -82.0585
      36 -82.1780      37 -82.1275      38 -82.1187      39 -82.0800      40 -81.8728
      41 -82.1351      42 -82.1105      43 -82.1407      44 -81.3983      45 -82.1370
      46 -82.1303      47 -82.1698      48 -81.9132      49 -81.4326      50 -82.1045
      51 -82.1246      52 -82.1573      53 -81.9496      54 -82.1445      55 -82.1403
      56 -82.0487      57 -82.1686      58 -81.9829      59 -82.0957      60 -82.0043
      61 -82.1182      62 -82.0702      63 -82.1626      64 -81.1465      65 -81.6006
      66 -81.7561      67 -81.8022      68 -81.7870      69 -81.7445      70 -81.8285
      71 -81.8023      72 -81.7686      73 -81.7891      74 -81.0929      75 -81.8095
      76 -81.7896      77 -81.7671      78 -81.6441      79 -81.7985      80 -63.3462
      81 -63.5732      82 -63.5654      83 -63.5846      84 -62.2069      85 -63.5670
      86 -63.5311      87 -63.5935      88 -63.5798      89 -63.4621      90 -63.5310
      91 -63.4114      92 -63.5947      93 -63.5653      94 -63.4969      95 -63.4993
      96 -64.0256      97 -64.0628      98 -64.3409      99 -64.3939     100 -64.3953
     101 -64.3117     102 -64.4090     103 -64.4169     104 -64.3406     105 -64.3997
     106 -64.0848     107 -64.3974     108 -64.3276     109 -64.3541     110 -64.3125
     111 -64.4159     112 -63.3669     113 -62.2040     114 -63.4773     115 -63.4523
     116 -63.4996     117 -63.3850     118 -63.4748     119 -63.4983     120 -63.4357
     121 -63.5145     122 -63.3732     123 -63.3878     124 -63.3408     125 -63.4616
     126 -63.3620     127 -63.4961     128 -64.0162     129 -64.1510     130 -64.2685
     131 -64.2307     132 -64.2630     133 -64.2237     134 -64.3149     135 -64.2898
     136 -64.2717     137 -64.2851     138 -63.9298     139 -64.3076     140 -64.2645
     141 -64.2895     142 -63.9221     143 -64.2739     144 -62.0252     145 -63.0976
     146 -63.1739     147 -63.2910     148 -63.2297     149 -63.2199     150 -63.2660
     151 -63.2715     152 -63.2594     153 -63.2429     154 -62.9277     155 -63.2505
     156 -63.2473     157 -63.1582     158 -63.1962     159 -63.2182     160 -64.2108
     161 -64.0132     162 -64.2060     163 -64.2035     164 -64.3124     165 -64.2272
     166 -64.2649     167 -64.2693     168 -64.1223     169 -64.2965     170 -64.1969
     171 -64.2782     172 -63.9662     173 -64.2525     174 -64.2475     175 -64.3189
     176 -63.1977     177 -63.2536     178 -61.9128     179 -63.2642     180 -63.2444
     181 -63.2459     182 -63.1385     183 -63.2510     184 -62.9659     185 -63.1391
     186 -63.2342     187 -63.2655     188 -63.2241     189 -63.1561     190 -63.2617
     191 -63.2047     192 -64.2570     193 -64.3887     194 -64.1963     195 -64.3265
     196 -64.3077     197 -64.3671     198 -64.2924     199 -64.3720     200 -64.3101
     201 -64.0544     202 -64.3637     203 -64.3401     204 -64.3569     205 -63.9967
     206 -64.3783     207 -64.3636     208 -36.5502



 E-fermi :   2.3211     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2960779941

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8125      1.00000
      2     -23.7821      1.00000
      3     -23.7381      1.00000
      4     -23.6814      1.00000
      5     -23.6709      1.00000
      6     -23.6447      1.00000
      7     -23.5528      1.00000
      8     -23.5018      1.00000
      9     -23.4011      1.00000
     10     -23.3693      1.00000
     11     -23.3398      1.00000
     12     -23.3125      1.00000
     13     -23.2932      1.00000
     14     -23.2596      1.00000
     15     -23.2326      1.00000
     16     -23.2155      1.00000
     17     -23.1043      1.00000
     18     -23.0722      1.00000
     19     -23.0509      1.00000
     20     -23.0373      1.00000
     21     -23.0274      1.00000
     22     -23.0090      1.00000
     23     -23.0007      1.00000
     24     -22.9741      1.00000
     25     -22.9216      1.00000
     26     -22.8889      1.00000
     27     -22.8768      1.00000
     28     -22.8698      1.00000
     29     -22.6588      1.00000
     30     -22.6078      1.00000
     31     -22.5789      1.00000
     32     -22.5186      1.00000
     33     -22.4803      1.00000
     34     -22.4269      1.00000
     35     -22.4090      1.00000
     36     -22.3729      1.00000
     37     -22.3615      1.00000
     38     -22.3302      1.00000
     39     -22.3050      1.00000
     40     -22.2954      1.00000
     41     -22.2834      1.00000
     42     -22.2714      1.00000
     43     -22.2317      1.00000
     44     -22.1963      1.00000
     45     -21.9340      1.00000
     46     -21.9301      1.00000
     47     -21.9294      1.00000
     48     -21.9194      1.00000
     49     -21.9134      1.00000
     50     -21.9119      1.00000
     51     -21.8964      1.00000
     52     -21.8951      1.00000
     53     -21.8930      1.00000
     54     -21.8924      1.00000
     55     -21.8730      1.00000
     56     -21.8707      1.00000
     57     -21.8512      1.00000
     58     -21.8179      1.00000
     59     -21.7748      1.00000
     60     -21.7593      1.00000
     61     -21.7383      1.00000
     62     -21.7259      1.00000
     63     -21.7075      1.00000
     64     -21.6902      1.00000
     65     -21.6310      1.00000
     66     -21.5860      1.00000
     67     -21.5684      1.00000
     68     -21.5600      1.00000
     69     -21.5439      1.00000
     70     -21.4859      1.00000
     71     -21.4709      1.00000
     72     -21.4647      1.00000
     73     -21.4548      1.00000
     74     -21.4420      1.00000
     75     -21.4311      1.00000
     76     -21.4107      1.00000
     77     -21.3843      1.00000
     78     -21.3694      1.00000
     79     -21.3497      1.00000
     80     -21.3056      1.00000
     81     -21.2552      1.00000
     82     -21.2170      1.00000
     83     -21.1930      1.00000
     84     -21.1625      1.00000
     85     -21.1425      1.00000
     86     -21.1386      1.00000
     87     -21.1302      1.00000
     88     -21.1080      1.00000
     89     -21.1037      1.00000
     90     -21.0943      1.00000
     91     -21.0872      1.00000
     92     -21.0764      1.00000
     93     -21.0702      1.00000
     94     -21.0577      1.00000
     95     -21.0492      1.00000
     96     -21.0451      1.00000
     97     -21.0375      1.00000
     98     -21.0258      1.00000
     99     -21.0200      1.00000
    100     -21.0158      1.00000
    101     -21.0078      1.00000
    102     -20.9857      1.00000
    103     -20.9817      1.00000
    104     -20.9795      1.00000
    105     -20.9604      1.00000
    106     -20.9534      1.00000
    107     -20.9349      1.00000
    108     -20.9076      1.00000
    109     -20.8527      1.00000
    110     -20.8472      1.00000
    111     -20.8190      1.00000
    112     -20.8178      1.00000
    113     -20.8035      1.00000
    114     -20.7988      1.00000
    115     -20.7877      1.00000
    116     -20.7416      1.00000
    117     -20.6860      1.00000
    118     -20.6737      1.00000
    119     -20.6431      1.00000
    120     -20.6339      1.00000
    121     -20.6208      1.00000
    122     -20.6194      1.00000
    123     -20.6143      1.00000
    124     -20.6044      1.00000
    125     -20.0050      1.00000
    126     -19.8958      1.00000
    127     -19.7291      1.00000
    128     -19.5811      1.00000
    129     -13.6471      1.00000
    130     -13.6415      1.00000
    131     -13.6375      1.00000
    132     -13.6264      1.00000
    133     -13.6236      1.00000
    134     -13.6222      1.00000
    135     -13.6195      1.00000
    136     -13.6168      1.00000
    137     -13.6130      1.00000
    138     -13.6119      1.00000
    139     -13.6099      1.00000
    140     -13.6028      1.00000
    141     -13.5999      1.00000
    142     -13.5984      1.00000
    143     -13.5926      1.00000
    144     -13.5899      1.00000
    145     -13.5816      1.00000
    146     -13.5745      1.00000
    147     -13.5722      1.00000
    148     -13.5681      1.00000
    149     -13.5648      1.00000
    150     -13.5646      1.00000
    151     -13.5538      1.00000
    152     -13.5494      1.00000
    153     -13.5491      1.00000
    154     -13.5425      1.00000
    155     -13.5358      1.00000
    156     -13.5339      1.00000
    157     -13.5305      1.00000
    158     -13.5279      1.00000
    159     -13.5199      1.00000
    160     -13.4984      1.00000
    161     -13.4954      1.00000
    162     -13.4867      1.00000
    163     -13.4839      1.00000
    164     -13.4650      1.00000
    165     -13.4616      1.00000
    166     -13.4430      1.00000
    167     -13.4135      1.00000
    168     -13.3309      1.00000
    169     -13.3125      1.00000
    170     -13.2195      1.00000
    171     -13.0353      1.00000
    172     -13.0108      1.00000
    173     -12.9888      1.00000
    174     -12.9866      1.00000
    175     -12.9502      1.00000
    176     -12.9062      1.00000
    177     -11.5982      1.00000
    178     -11.4491      1.00000
    179     -11.4223      1.00000
    180     -11.3083      1.00000
    181     -11.0279      1.00000
    182     -10.9174      1.00000
    183     -10.8883      1.00000
    184     -10.8254      1.00000
    185     -10.7846      1.00000
    186     -10.7796      1.00000
    187     -10.7255      1.00000
    188     -10.6890      1.00000
    189     -10.6185      1.00000
    190     -10.5933      1.00000
    191     -10.5799      1.00000
    192     -10.4524      1.00000
    193     -10.2026      1.00000
    194     -10.1370      1.00000
    195     -10.0960      1.00000
    196     -10.0708      1.00000
    197     -10.0079      1.00000
    198      -9.9857      1.00000
    199      -9.9542      1.00000
    200      -9.8980      1.00000
    201      -9.8682      1.00000
    202      -9.8279      1.00000
    203      -9.7771      1.00000
    204      -9.7177      1.00000
    205      -9.2610      1.00000
    206      -9.0907      1.00000
    207      -8.9768      1.00000
    208      -8.9735      1.00000
    209      -8.9416      1.00000
    210      -8.9050      1.00000
    211      -8.8727      1.00000
    212      -8.8368      1.00000
    213      -8.8026      1.00000
    214      -8.7738      1.00000
    215      -8.7250      1.00000
    216      -8.6682      1.00000
    217      -8.5824      1.00000
    218      -8.4867      1.00000
    219      -8.4143      1.00000
    220      -8.3904      1.00000
    221      -8.2252      1.00000
    222      -8.1681      1.00000
    223      -8.1206      1.00000
    224      -8.0660      1.00000
    225      -8.0390      1.00000
    226      -8.0302      1.00000
    227      -8.0126      1.00000
    228      -8.0087      1.00000
    229      -7.9806      1.00000
    230      -7.9609      1.00000
    231      -7.9474      1.00000
    232      -7.9265      1.00000
    233      -7.8888      1.00000
    234      -7.8803      1.00000
    235      -7.8648      1.00000
    236      -7.8540      1.00000
    237      -7.8289      1.00000
    238      -7.8056      1.00000
    239      -7.7681      1.00000
    240      -7.7480      1.00000
    241      -7.7231      1.00000
    242      -7.7128      1.00000
    243      -7.6502      1.00000
    244      -7.6134      1.00000
    245      -7.6041      1.00000
    246      -7.5646      1.00000
    247      -7.5399      1.00000
    248      -7.5072      1.00000
    249      -7.4898      1.00000
    250      -7.4722      1.00000
    251      -7.4538      1.00000
    252      -7.3903      1.00000
    253      -7.3350      1.00000
    254      -7.3080      1.00000
    255      -7.2938      1.00000
    256      -6.9029      1.00000
    257      -6.8975      1.00000
    258      -6.8745      1.00000
    259      -6.8591      1.00000
    260      -6.8486      1.00000
    261      -6.8380      1.00000
    262      -6.8131      1.00000
    263      -6.8022      1.00000
    264      -6.7838      1.00000
    265      -6.7625      1.00000
    266      -6.7117      1.00000
    267      -6.7022      1.00000
    268      -6.6703      1.00000
    269      -6.6628      1.00000
    270      -6.6522      1.00000
    271      -6.6364      1.00000
    272      -6.6100      1.00000
    273      -6.5880      1.00000
    274      -6.5602      1.00000
    275      -6.5139      1.00000
    276      -6.4982      1.00000
    277      -6.4821      1.00000
    278      -6.4619      1.00000
    279      -6.4507      1.00000
    280      -6.4300      1.00000
    281      -6.4151      1.00000
    282      -6.4002      1.00000
    283      -6.3844      1.00000
    284      -6.3519      1.00000
    285      -6.3328      1.00000
    286      -6.3291      1.00000
    287      -6.3105      1.00000
    288      -6.3019      1.00000
    289      -6.2677      1.00000
    290      -6.2309      1.00000
    291      -6.2217      1.00000
    292      -6.2117      1.00000
    293      -6.1956      1.00000
    294      -6.1790      1.00000
    295      -6.1590      1.00000
    296      -6.1460      1.00000
    297      -6.1325      1.00000
    298      -6.0887      1.00000
    299      -6.0734      1.00000
    300      -6.0564      1.00000
    301      -6.0133      1.00000
    302      -5.9471      1.00000
    303      -5.9183      1.00000
    304      -5.9079      1.00000
    305      -5.8483      1.00000
    306      -5.8349      1.00000
    307      -5.7961      1.00000
    308      -5.7527      1.00000
    309      -5.7094      1.00000
    310      -5.6666      1.00000
    311      -5.6352      1.00000
    312      -5.5725      1.00000
    313      -5.5403      1.00000
    314      -5.5286      1.00000
    315      -5.4994      1.00000
    316      -5.4821      1.00000
    317      -5.4557      1.00000
    318      -5.4324      1.00000
    319      -5.4190      1.00000
    320      -5.4083      1.00000
    321      -5.3811      1.00000
    322      -5.3640      1.00000
    323      -5.3299      1.00000
    324      -5.3221      1.00000
    325      -5.2667      1.00000
    326      -5.2516      1.00000
    327      -5.2230      1.00000
    328      -5.1946      1.00000
    329      -5.1777      1.00000
    330      -5.1417      1.00000
    331      -5.1187      1.00000
    332      -5.0746      1.00000
    333      -5.0658      1.00000
    334      -5.0578      1.00000
    335      -5.0370      1.00000
    336      -5.0216      1.00000
    337      -5.0096      1.00000
    338      -4.9919      1.00000
    339      -4.9764      1.00000
    340      -4.9562      1.00000
    341      -4.9351      1.00000
    342      -4.9177      1.00000
    343      -4.9115      1.00000
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    680      10.6860      0.00000
 Fermi energy:         2.3210736016

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7819      1.00000
      3     -23.7380      1.00000
      4     -23.6810      1.00000
      5     -23.6709      1.00000
      6     -23.6447      1.00000
      7     -23.5523      1.00000
      8     -23.5010      1.00000
      9     -23.4011      1.00000
     10     -23.3692      1.00000
     11     -23.3398      1.00000
     12     -23.3122      1.00000
     13     -23.2928      1.00000
     14     -23.2593      1.00000
     15     -23.2321      1.00000
     16     -23.2142      1.00000
     17     -23.1043      1.00000
     18     -23.0722      1.00000
     19     -23.0509      1.00000
     20     -23.0372      1.00000
     21     -23.0272      1.00000
     22     -23.0079      1.00000
     23     -23.0005      1.00000
     24     -22.9739      1.00000
     25     -22.9204      1.00000
     26     -22.8879      1.00000
     27     -22.8747      1.00000
     28     -22.8673      1.00000
     29     -22.6587      1.00000
     30     -22.6072      1.00000
     31     -22.5787      1.00000
     32     -22.5177      1.00000
     33     -22.4802      1.00000
     34     -22.4267      1.00000
     35     -22.4090      1.00000
     36     -22.3728      1.00000
     37     -22.3613      1.00000
     38     -22.3295      1.00000
     39     -22.3044      1.00000
     40     -22.2944      1.00000
     41     -22.2812      1.00000
     42     -22.2700      1.00000
     43     -22.2300      1.00000
     44     -22.1940      1.00000
     45     -21.9340      1.00000
     46     -21.9301      1.00000
     47     -21.9294      1.00000
     48     -21.9194      1.00000
     49     -21.9134      1.00000
     50     -21.9119      1.00000
     51     -21.8964      1.00000
     52     -21.8951      1.00000
     53     -21.8930      1.00000
     54     -21.8924      1.00000
     55     -21.8730      1.00000
     56     -21.8706      1.00000
     57     -21.8512      1.00000
     58     -21.8179      1.00000
     59     -21.7744      1.00000
     60     -21.7584      1.00000
     61     -21.7375      1.00000
     62     -21.7249      1.00000
     63     -21.7064      1.00000
     64     -21.6895      1.00000
     65     -21.6298      1.00000
     66     -21.5858      1.00000
     67     -21.5683      1.00000
     68     -21.5599      1.00000
     69     -21.5438      1.00000
     70     -21.4856      1.00000
     71     -21.4708      1.00000
     72     -21.4646      1.00000
     73     -21.4547      1.00000
     74     -21.4419      1.00000
     75     -21.4310      1.00000
     76     -21.4106      1.00000
     77     -21.3842      1.00000
     78     -21.3692      1.00000
     79     -21.3495      1.00000
     80     -21.3054      1.00000
     81     -21.2550      1.00000
     82     -21.2170      1.00000
     83     -21.1929      1.00000
     84     -21.1624      1.00000
     85     -21.1425      1.00000
     86     -21.1385      1.00000
     87     -21.1300      1.00000
     88     -21.1080      1.00000
     89     -21.1036      1.00000
     90     -21.0940      1.00000
     91     -21.0872      1.00000
     92     -21.0763      1.00000
     93     -21.0700      1.00000
     94     -21.0577      1.00000
     95     -21.0491      1.00000
     96     -21.0450      1.00000
     97     -21.0375      1.00000
     98     -21.0257      1.00000
     99     -21.0199      1.00000
    100     -21.0158      1.00000
    101     -21.0075      1.00000
    102     -20.9857      1.00000
    103     -20.9817      1.00000
    104     -20.9792      1.00000
    105     -20.9599      1.00000
    106     -20.9531      1.00000
    107     -20.9344      1.00000
    108     -20.9074      1.00000
    109     -20.8527      1.00000
    110     -20.8471      1.00000
    111     -20.8190      1.00000
    112     -20.8176      1.00000
    113     -20.8034      1.00000
    114     -20.7986      1.00000
    115     -20.7877      1.00000
    116     -20.7380      1.00000
    117     -20.6860      1.00000
    118     -20.6737      1.00000
    119     -20.6431      1.00000
    120     -20.6339      1.00000
    121     -20.6208      1.00000
    122     -20.6186      1.00000
    123     -20.6142      1.00000
    124     -20.5997      1.00000
    125     -19.9018      1.00000
    126     -19.7877      1.00000
    127     -19.6193      1.00000
    128     -19.4680      1.00000
    129     -13.6471      1.00000
    130     -13.6415      1.00000
    131     -13.6375      1.00000
    132     -13.6264      1.00000
    133     -13.6236      1.00000
    134     -13.6222      1.00000
    135     -13.6195      1.00000
    136     -13.6168      1.00000
    137     -13.6130      1.00000
    138     -13.6119      1.00000
    139     -13.6099      1.00000
    140     -13.6028      1.00000
    141     -13.5999      1.00000
    142     -13.5984      1.00000
    143     -13.5926      1.00000
    144     -13.5899      1.00000
    145     -13.5816      1.00000
    146     -13.5745      1.00000
    147     -13.5722      1.00000
    148     -13.5681      1.00000
    149     -13.5648      1.00000
    150     -13.5646      1.00000
    151     -13.5538      1.00000
    152     -13.5494      1.00000
    153     -13.5491      1.00000
    154     -13.5425      1.00000
    155     -13.5358      1.00000
    156     -13.5338      1.00000
    157     -13.5304      1.00000
    158     -13.5279      1.00000
    159     -13.5199      1.00000
    160     -13.4984      1.00000
    161     -13.4954      1.00000
    162     -13.4867      1.00000
    163     -13.4839      1.00000
    164     -13.4650      1.00000
    165     -13.4616      1.00000
    166     -13.4430      1.00000
    167     -13.4135      1.00000
    168     -13.3306      1.00000
    169     -13.3121      1.00000
    170     -13.2183      1.00000
    171     -13.0353      1.00000
    172     -13.0109      1.00000
    173     -12.9886      1.00000
    174     -12.9866      1.00000
    175     -12.9501      1.00000
    176     -12.9061      1.00000
    177     -11.5978      1.00000
    178     -11.4483      1.00000
    179     -11.4218      1.00000
    180     -11.3070      1.00000
    181     -11.0278      1.00000
    182     -10.9163      1.00000
    183     -10.8882      1.00000
    184     -10.8250      1.00000
    185     -10.7845      1.00000
    186     -10.7783      1.00000
    187     -10.7241      1.00000
    188     -10.6883      1.00000
    189     -10.6168      1.00000
    190     -10.5914      1.00000
    191     -10.5783      1.00000
    192     -10.4498      1.00000
    193     -10.2024      1.00000
    194     -10.1351      1.00000
    195     -10.0955      1.00000
    196     -10.0679      1.00000
    197     -10.0078      1.00000
    198      -9.9834      1.00000
    199      -9.9517      1.00000
    200      -9.8979      1.00000
    201      -9.8641      1.00000
    202      -9.8276      1.00000
    203      -9.7735      1.00000
    204      -9.7144      1.00000
    205      -9.2599      1.00000
    206      -9.0897      1.00000
    207      -8.9767      1.00000
    208      -8.9730      1.00000
    209      -8.9412      1.00000
    210      -8.9049      1.00000
    211      -8.8719      1.00000
    212      -8.8329      1.00000
    213      -8.8013      1.00000
    214      -8.7713      1.00000
    215      -8.7207      1.00000
    216      -8.6658      1.00000
    217      -8.5786      1.00000
    218      -8.4856      1.00000
    219      -8.4120      1.00000
    220      -8.3886      1.00000
    221      -8.2235      1.00000
    222      -8.1656      1.00000
    223      -8.1199      1.00000
    224      -8.0659      1.00000
    225      -8.0389      1.00000
    226      -8.0299      1.00000
    227      -8.0123      1.00000
    228      -8.0086      1.00000
    229      -7.9801      1.00000
    230      -7.9594      1.00000
    231      -7.9471      1.00000
    232      -7.9259      1.00000
    233      -7.8884      1.00000
    234      -7.8800      1.00000
    235      -7.8645      1.00000
    236      -7.8533      1.00000
    237      -7.8269      1.00000
    238      -7.8047      1.00000
    239      -7.7667      1.00000
    240      -7.7477      1.00000
    241      -7.7212      1.00000
    242      -7.7109      1.00000
    243      -7.6494      1.00000
    244      -7.6121      1.00000
    245      -7.6037      1.00000
    246      -7.5637      1.00000
    247      -7.5392      1.00000
    248      -7.5063      1.00000
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    250      -7.4717      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
-14.124   0.007  -0.014 -13.172   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.172   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.320  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.320  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.079
  0.182   2.592  -0.022  -0.182  -0.629   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.132   0.181  -0.103  -0.218  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.629   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.103  -0.012   0.551  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.218   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.079  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.054   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.041   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.029   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.208
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.697   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.252
   91        1.556   3.698   0.000   5.254
   92        1.557   3.698   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.208
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.557   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.264
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.701   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.749   0.000   5.306
  138        1.556   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.724   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.284
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.695   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.294
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.293
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.822
--------------------------------------------------
tot        238.748 628.796   6.621 874.165



 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  -0.001
   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        0.000  -0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.001
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.631   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    495.3796: real time    497.8506
    FORNL :  cpu time      0.7738: real time      0.7778
    STRESS:  cpu time      2.3277: real time      2.3466
    FORCOR:  cpu time      0.1932: real time      0.1941
    OFIELD:  cpu time      0.0004: 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  -14575.13924-13304.46434-14593.92764   299.62126  -194.42673   907.93124
  Hartree  8665.82668  9790.98776  8635.51999   187.10842  -162.89324   714.67599
  E(xc)   -3265.50576 -3261.20206 -3264.09543    -1.15395    -0.13449     0.29031
  Local   -9926.40853-12302.77965 -9851.66243  -485.62460   363.54896 -1619.20555
  n-local  -524.29589  -580.48520  -546.42726    15.01171     1.01785    -2.24328
  augment   648.52454   655.88468   648.77219    -3.31427     0.35499    -1.09429
  Kinetic 19640.47682 19656.60435 19643.65379    -7.00515     3.31314    -1.90163
  Fock    -3096.99490 -3093.45489 -3094.36475    -1.11606    -1.45923     1.21845
  -------------------------------------------------------------------------------------
  Total     -36.29590   -41.68897   -25.31116     3.52735     9.32126    -0.32875
  in kB     -19.18749   -22.03849   -13.38051     1.86470     4.92760    -0.17379
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.125E+01 -.446E+02 0.292E+02   -.152E+01 0.429E+02 -.289E+02   0.203E+00 0.123E+01 -.210E+00
   -.362E+01 -.748E+01 0.955E+01   0.326E+01 0.705E+01 -.949E+01   0.272E+00 0.312E+00 -.451E-01
   -.296E+02 0.480E+02 0.332E+02   0.283E+02 -.464E+02 -.325E+02   0.954E+00 -.117E+01 -.507E+00
   0.122E+01 -.113E+02 0.297E+02   -.151E+01 0.109E+02 -.292E+02   0.215E+00 0.240E+00 -.409E+00
   0.795E+01 -.752E+01 0.341E+02   -.817E+01 0.722E+01 -.336E+02   0.160E+00 0.217E+00 -.433E+00
   0.965E+01 -.278E+01 0.209E+02   -.995E+01 0.246E+01 -.205E+02   0.222E+00 0.231E+00 -.291E+00
   0.188E+02 0.342E+01 0.225E+02   -.190E+02 -.346E+01 -.221E+02   0.143E+00 0.264E-01 -.302E+00
   0.835E+01 -.710E+01 0.298E+02   -.863E+01 0.682E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.683E+01 -.489E+01 -.216E+02   -.634E+01 0.491E+01 0.212E+02   -.364E+00 -.855E-02 0.305E+00
   0.773E+01 0.113E+02 -.311E+02   -.734E+01 -.110E+02 0.304E+02   -.285E+00 -.208E+00 0.527E+00
   -.843E+01 0.211E+02 -.187E+02   0.861E+01 -.205E+02 0.184E+02   -.133E+00 -.439E+00 0.249E+00
   -.460E+00 0.663E+01 -.274E+02   0.808E+00 -.632E+01 0.268E+02   -.257E+00 -.227E+00 0.430E+00
   -.187E+02 -.678E+01 -.169E+02   0.188E+02 0.688E+01 0.166E+02   -.754E-01 -.798E-01 0.177E+00
   -.248E+02 0.206E+02 -.787E+02   0.243E+02 -.198E+02 0.767E+02   0.370E+00 -.558E+00 0.151E+01
   -.266E+01 0.119E+02 -.280E+02   0.295E+01 -.115E+02 0.276E+02   -.215E+00 -.301E+00 0.316E+00
   -.809E+01 -.268E+01 -.252E+02   0.833E+01 0.284E+01 0.246E+02   -.180E+00 -.116E+00 0.420E+00
   -.181E+02 -.726E+00 -.586E+01   0.170E+02 0.106E+01 0.511E+01   0.124E+01 -.347E+00 0.778E+00
   -.135E+02 -.778E+01 -.588E+01   0.128E+02 0.710E+01 0.483E+01   0.721E+00 0.746E+00 0.110E+01
   -.128E+02 -.772E+01 -.677E+01   0.119E+02 0.696E+01 0.608E+01   0.862E+00 0.822E+00 0.718E+00
   -.760E+01 -.883E+01 -.384E+01   0.756E+01 0.796E+01 0.332E+01   0.350E-01 0.945E+00 0.536E+00
   -.982E+01 -.680E+01 -.848E+01   0.918E+01 0.625E+01 0.752E+01   0.675E+00 0.595E+00 0.995E+00
   -.102E+02 -.561E+01 -.412E+01   0.943E+01 0.489E+01 0.334E+01   0.767E+00 0.791E+00 0.809E+00
   -.120E+02 -.590E+01 -.432E+01   0.112E+02 0.523E+01 0.363E+01   0.864E+00 0.728E+00 0.705E+00
   0.128E+02 0.840E+01 0.573E+01   -.120E+02 -.767E+01 -.482E+01   -.785E+00 -.793E+00 -.952E+00
   0.127E+02 0.475E+01 0.636E+01   -.120E+02 -.416E+01 -.566E+01   -.819E+00 -.642E+00 -.728E+00
   0.120E+02 0.449E+01 0.622E+01   -.112E+02 -.400E+01 -.537E+01   -.861E+00 -.531E+00 -.880E+00
   0.127E+02 0.926E+01 0.545E+01   -.119E+02 -.841E+01 -.473E+01   -.870E+00 -.919E+00 -.740E+00
   0.121E+02 0.835E+01 0.361E+01   -.112E+02 -.768E+01 -.296E+01   -.911E+00 -.729E+00 -.671E+00
   0.106E+02 0.274E+01 0.435E+01   -.974E+01 -.217E+01 -.363E+01   -.863E+00 -.619E+00 -.749E+00
   0.142E+02 0.634E+01 0.656E+01   -.132E+02 -.571E+01 -.576E+01   -.993E+00 -.694E+00 -.834E+00
   0.130E+02 0.764E+01 0.338E+01   -.122E+02 -.711E+01 -.279E+01   -.865E+00 -.579E+00 -.607E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.143E+02 0.204E+02   -.200E+01 0.153E+00 0.138E+00
   -.195E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.201E+01 0.223E+00 0.309E+00
   -.223E+02 -.123E+02 -.143E+02   0.240E+02 0.127E+02 0.143E+02   -.170E+01 -.445E+00 0.489E-01
   -.218E+02 -.790E+01 -.230E+02   0.241E+02 0.809E+01 0.224E+02   -.227E+01 -.179E+00 0.610E+00
   -.189E+02 -.998E+01 -.184E+02   0.210E+02 0.102E+02 0.176E+02   -.207E+01 -.230E+00 0.728E+00
   -.152E+02 -.139E+02 -.161E+02   0.174E+02 0.141E+02 0.155E+02   -.212E+01 -.184E+00 0.615E+00
   -.171E+02 -.138E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.439E+00 0.559E+00
   -.156E+02 -.108E+02 -.169E+02   0.178E+02 0.112E+02 0.163E+02   -.216E+01 -.379E+00 0.613E+00
   0.191E+02 0.903E+01 0.201E+02   -.212E+02 -.980E+01 -.196E+02   0.213E+01 0.778E+00 -.590E+00
   0.222E+02 0.125E+02 0.195E+02   -.241E+02 -.127E+02 -.184E+02   0.190E+01 0.261E+00 -.114E+01
   0.173E+02 0.152E+02 0.196E+02   -.194E+02 -.152E+02 -.192E+02   0.202E+01 -.544E-01 -.443E+00
   0.199E+02 0.132E+02 0.171E+02   -.219E+02 -.135E+02 -.167E+02   0.193E+01 0.269E+00 -.412E+00
   0.395E+00 0.389E+01 0.216E+02   -.637E+01 -.675E+01 -.200E+02   0.588E+01 0.284E+01 -.159E+01
   0.192E+02 0.103E+02 0.168E+02   -.212E+02 -.106E+02 -.163E+02   0.201E+01 0.290E+00 -.488E+00
   0.207E+02 0.119E+02 0.202E+02   -.229E+02 -.122E+02 -.196E+02   0.218E+01 0.268E+00 -.615E+00
   0.184E+02 0.120E+02 0.171E+02   -.205E+02 -.124E+02 -.166E+02   0.205E+01 0.334E+00 -.591E+00
   -.703E+01 0.220E+01 -.222E+02   0.972E+01 -.325E+01 0.207E+02   -.264E+01 0.104E+01 0.148E+01
   0.620E+01 0.330E+01 -.331E+02   0.480E+00 -.420E+01 0.290E+02   -.659E+01 0.888E+00 0.408E+01
   -.108E+02 0.122E+02 -.239E+02   0.130E+02 -.119E+02 0.217E+02   -.223E+01 -.280E+00 0.225E+01
   -.121E+02 0.665E+01 -.265E+02   0.143E+02 -.648E+01 0.238E+02   -.218E+01 -.174E+00 0.265E+01
   -.848E+01 0.747E+01 -.255E+02   0.106E+02 -.745E+01 0.228E+02   -.210E+01 -.237E-01 0.260E+01
   -.139E+02 0.737E+01 -.300E+02   0.148E+02 -.764E+01 0.264E+02   -.864E+00 0.265E+00 0.353E+01
   -.542E+01 0.116E+02 -.242E+02   0.778E+01 -.113E+02 0.215E+02   -.233E+01 -.240E+00 0.269E+01
   -.576E+01 0.109E+02 -.241E+02   0.797E+01 -.106E+02 0.215E+02   -.217E+01 -.360E+00 0.253E+01
   0.112E+02 -.132E+02 0.272E+02   -.133E+02 0.128E+02 -.248E+02   0.210E+01 0.404E+00 -.237E+01
   0.104E+02 -.849E+01 0.210E+02   -.127E+02 0.844E+01 -.186E+02   0.223E+01 0.563E-01 -.237E+01
   0.513E+01 -.435E+01 0.238E+02   -.753E+01 0.445E+01 -.216E+02   0.237E+01 -.885E-01 -.218E+01
   0.576E+01 -.113E+02 0.262E+02   -.846E+01 0.110E+02 -.235E+02   0.267E+01 0.307E+00 -.261E+01
   0.365E+01 -.154E+02 0.254E+02   -.617E+01 0.145E+02 -.229E+02   0.249E+01 0.902E+00 -.244E+01
   0.682E+01 -.642E+01 0.263E+02   -.918E+01 0.629E+01 -.237E+02   0.232E+01 0.132E+00 -.256E+01
   0.119E+02 -.686E+01 0.275E+02   -.141E+02 0.683E+01 -.247E+02   0.221E+01 0.340E-01 -.281E+01
   0.826E+01 -.105E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.213E+01 0.125E+00 -.270E+01
   0.333E+01 -.141E+02 0.857E+01   -.646E+01 0.138E+02 -.227E+01   0.309E+01 0.328E+00 -.621E+01
   -.553E+01 -.710E+01 -.124E+02   0.234E+01 0.580E+01 0.148E+02   0.315E+01 0.127E+01 -.243E+01
   -.449E+00 -.138E+02 -.158E+02   -.270E+01 0.120E+02 0.179E+02   0.310E+01 0.180E+01 -.203E+01
   0.131E+01 -.194E+02 -.135E+02   -.430E+01 0.172E+02 0.152E+02   0.294E+01 0.223E+01 -.165E+01
   0.171E+01 -.214E+02 -.115E+02   -.486E+01 0.193E+02 0.133E+02   0.309E+01 0.204E+01 -.185E+01
   0.552E+01 -.159E+02 -.129E+02   -.874E+01 0.140E+02 0.148E+02   0.316E+01 0.188E+01 -.183E+01
   0.249E+01 -.132E+02 -.107E+02   -.584E+01 0.112E+02 0.128E+02   0.329E+01 0.196E+01 -.206E+01
   0.111E+01 -.177E+02 -.108E+02   -.458E+01 0.158E+02 0.128E+02   0.341E+01 0.191E+01 -.193E+01
   -.115E+01 0.141E+02 0.159E+02   0.449E+01 -.123E+02 -.176E+02   -.328E+01 -.184E+01 0.162E+01
   -.446E+00 0.155E+02 0.990E+01   0.355E+01 -.135E+02 -.118E+02   -.305E+01 -.199E+01 0.187E+01
   0.144E+02 0.210E+02 0.202E+02   -.684E+01 -.184E+02 -.208E+02   -.744E+01 -.251E+01 0.592E+00
   -.147E+01 0.159E+02 0.102E+02   0.475E+01 -.143E+02 -.123E+02   -.321E+01 -.153E+01 0.205E+01
   0.437E+00 0.157E+02 0.138E+02   0.283E+01 -.138E+02 -.157E+02   -.322E+01 -.185E+01 0.192E+01
   -.260E+01 0.186E+02 0.810E+01   0.592E+01 -.167E+02 -.105E+02   -.327E+01 -.183E+01 0.236E+01
   -.264E+01 0.265E+02 0.147E+02   0.510E+01 -.237E+02 -.160E+02   -.241E+01 -.272E+01 0.125E+01
   -.619E-01 0.158E+02 0.147E+02   0.323E+01 -.136E+02 -.167E+02   -.312E+01 -.211E+01 0.195E+01
   0.676E+02 0.636E+02 -.162E+02   -.795E+02 -.766E+02 0.226E+02   0.964E+01 0.106E+02 -.520E+01
   0.673E+02 0.652E+02 -.235E+02   -.797E+02 -.784E+02 0.298E+02   0.100E+02 0.107E+02 -.519E+01
   0.659E+02 0.689E+02 -.169E+02   -.784E+02 -.819E+02 0.235E+02   0.101E+02 0.105E+02 -.542E+01
   0.653E+02 0.680E+02 -.202E+02   -.779E+02 -.806E+02 0.269E+02   0.102E+02 0.102E+02 -.548E+01
   0.482E+01 0.893E+02 -.282E+02   -.265E+02 -.105E+03 0.341E+02   0.177E+02 0.128E+02 -.483E+01
   0.596E+02 0.639E+02 -.238E+02   -.721E+02 -.771E+02 0.308E+02   0.101E+02 0.107E+02 -.569E+01
   0.641E+02 0.646E+02 -.174E+02   -.769E+02 -.774E+02 0.242E+02   0.104E+02 0.104E+02 -.552E+01
   0.629E+02 0.653E+02 -.230E+02   -.757E+02 -.782E+02 0.294E+02   0.103E+02 0.105E+02 -.516E+01
   -.668E+02 -.650E+02 0.147E+02   0.796E+02 0.778E+02 -.213E+02   -.104E+02 -.104E+02 0.533E+01
   -.678E+02 -.715E+02 0.174E+02   0.804E+02 0.834E+02 -.237E+02   -.102E+02 -.962E+01 0.515E+01
   -.684E+02 -.625E+02 0.200E+02   0.808E+02 0.745E+02 -.263E+02   -.101E+02 -.972E+01 0.509E+01
   -.719E+02 -.482E+02 0.827E+01   0.847E+02 0.602E+02 -.145E+02   -.104E+02 -.975E+01 0.508E+01
   -.635E+02 -.617E+02 0.209E+02   0.762E+02 0.744E+02 -.274E+02   -.102E+02 -.104E+02 0.533E+01
   -.591E+02 -.722E+02 0.241E+02   0.714E+02 0.862E+02 -.308E+02   -.992E+01 -.113E+02 0.541E+01
   -.602E+02 -.714E+02 0.269E+02   0.735E+02 0.847E+02 -.341E+02   -.107E+02 -.107E+02 0.587E+01
   -.586E+02 -.627E+02 0.216E+02   0.714E+02 0.756E+02 -.283E+02   -.103E+02 -.104E+02 0.542E+01
   -.356E+02 -.512E+02 -.741E+02   0.438E+02 0.563E+02 0.899E+02   -.661E+01 -.407E+01 -.128E+02
   -.653E+01 -.462E+02 -.104E+03   0.791E+01 0.561E+02 0.121E+03   -.112E+01 -.804E+01 -.143E+02
   -.358E+02 -.408E+02 -.909E+02   0.431E+02 0.488E+02 0.107E+03   -.592E+01 -.649E+01 -.132E+02
   -.300E+02 -.541E+02 -.900E+02   0.365E+02 0.627E+02 0.106E+03   -.527E+01 -.698E+01 -.133E+02
   -.301E+02 -.525E+02 -.867E+02   0.374E+02 0.605E+02 0.103E+03   -.586E+01 -.649E+01 -.132E+02
   -.293E+02 -.427E+02 -.905E+02   0.369E+02 0.505E+02 0.107E+03   -.619E+01 -.629E+01 -.130E+02
   -.237E+02 -.405E+02 -.838E+02   0.306E+02 0.484E+02 0.997E+02   -.563E+01 -.642E+01 -.129E+02
   -.303E+02 -.460E+02 -.845E+02   0.381E+02 0.537E+02 0.100E+03   -.626E+01 -.623E+01 -.127E+02
   0.313E+02 0.428E+02 0.937E+02   -.380E+02 -.513E+02 -.110E+03   0.545E+01 0.691E+01 0.130E+02
   0.350E+02 0.470E+02 0.818E+02   -.424E+02 -.549E+02 -.979E+02   0.603E+01 0.644E+01 0.130E+02
   0.493E+02 0.534E+02 0.866E+02   -.602E+02 -.597E+02 -.103E+03   0.882E+01 0.509E+01 0.133E+02
   0.358E+02 0.450E+02 0.850E+02   -.440E+02 -.528E+02 -.100E+03   0.664E+01 0.633E+01 0.126E+02
   0.250E+02 0.386E+02 0.888E+02   -.317E+02 -.470E+02 -.104E+03   0.545E+01 0.674E+01 0.124E+02
   0.289E+02 0.531E+02 0.853E+02   -.366E+02 -.611E+02 -.102E+03   0.623E+01 0.643E+01 0.131E+02
   0.358E+02 0.522E+02 0.857E+02   -.432E+02 -.596E+02 -.102E+03   0.602E+01 0.596E+01 0.129E+02
   0.289E+02 0.449E+02 0.915E+02   -.359E+02 -.529E+02 -.108E+03   0.569E+01 0.650E+01 0.132E+02
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 -----------------------------------------------------------------------------------------------
   0.381E+01 -.905E+00 0.102E+02   -.281E-12 0.313E-12 0.273E-12   -.376E+01 0.104E+01 -.936E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58298      2.55476      4.98845        -0.000379     -0.000713      0.000086
      1.61275     -1.00632     11.85978        -0.000976      0.000336      0.000937
      1.73424     10.31111      4.94772         0.004550     -0.002459     -0.001741
     -0.18903      6.50396     11.88806        -0.001899      0.000385      0.000942
     10.92719      2.63246      4.98480        -0.000222      0.000153     -0.000024
      8.94458     -1.00785     11.83948        -0.000643     -0.001214     -0.000723
      9.20548     10.17985      4.97511         0.000800     -0.001745      0.000415
      7.14929      6.51022     11.84903        -0.000560     -0.000323     -0.000737
     -0.00712      1.19858      1.91461        -0.001024      0.000400     -0.000141
     -1.96977     -2.42411      8.76411         0.003798      0.001326     -0.001348
     -1.87028      8.75770      1.90668        -0.000502      0.000464      0.000013
     -3.84822      5.09307      8.78238         0.000871      0.001279     -0.001023
      7.17956      1.17012      1.96758        -0.001859     -0.001700      0.001667
      5.27055     -2.36931      8.65008         0.000237      0.000377     -0.000715
      5.45778      8.74590      1.91092        -0.000213     -0.000410     -0.000765
      3.45522      5.07094      8.77201        -0.000597      0.000207      0.000039
      1.86718     -5.26420     12.33389        -0.000486     -0.001959      0.000220
      2.02791      5.95098      5.47550         0.001425      0.000188      0.000446
      0.05155      2.30268     12.33790         0.001476      0.002149      0.000971
     11.23398     -1.60882      5.46020         0.002626     -0.000677     -0.001175
      9.16887     -5.23995     12.33130        -0.000031     -0.000628     -0.000775
      9.35883      5.93353      5.45960         0.000805     -0.000218     -0.000184
      7.38193      2.27953     12.34593         0.000774     -0.001410     -0.000168
     -0.29602      5.45236      1.41848         0.001923      0.000609      0.000021
     -2.27677      1.82479      8.29025         0.001539      0.001287     -0.000185
     -2.12385     12.94582      1.40335        -0.000388     -0.000154     -0.005349
     -4.09704      9.27232      8.30417        -0.000379     -0.000216      0.000455
      7.01404      5.44038      1.42991        -0.001915      0.001006      0.000299
      5.03281      1.78104      8.31342        -0.000923     -0.000855      0.000384
      5.23246     12.95890      1.42132        -0.001522     -0.001249     -0.001373
      3.21783      9.34852      8.27734         0.000463     -0.000549     -0.000189
      3.82537      5.41373      1.14993         0.001721     -0.000403     -0.000528
      1.82384      1.75807      8.09125         0.000140      0.002553      0.006924
      2.01800     12.91798      1.19254         0.002884      0.002026      0.004003
      0.00738      9.31315      8.00953         0.001103      0.003140      0.003627
     11.15761      5.38921      1.17275        -0.003665      0.006039     -0.002383
      9.19576      1.74290      8.06395         0.000220     -0.000472      0.002126
      9.34820     12.92152      1.15160        -0.000765     -0.000394     -0.001054
      7.36312      9.24219      8.06445         0.002286     -0.001807     -0.000660
     -0.23110     -1.52270      5.71425         0.001206      0.004904     -0.000626
     -2.28679     -5.15916     12.54382         0.000183     -0.000662     -0.002910
     -2.10248      5.97820      5.70635        -0.000406      0.000508      0.000878
     -4.07256      2.34250     12.58145         0.000731      0.000395     -0.001461
      7.13376     -1.56381      5.72895         0.010792      0.004438     -0.004887
      5.04694     -5.19697     12.60487         0.001190      0.000425     -0.001818
      5.22043      5.99064      5.71905         0.003013     -0.000817      0.001868
      3.24680      2.34144     12.58324        -0.001545      0.001587      0.002857
      3.76799      2.44916      1.01827         0.001636     -0.006587     -0.003620
      1.76289     -1.20578      8.07492        -0.002654      0.001440      0.003559
      1.97732      9.93713      1.07733         0.002854      0.002400     -0.001558
     -0.03512      6.32100      7.95914        -0.001171      0.002048      0.000620
     11.10671      2.40103      1.08326         0.002785      0.000843      0.002960
      9.23239     -1.24023      7.97328         0.001973     -0.001135     -0.001144
      9.29579      9.93247      1.07283         0.004358     -0.000258     -0.005977
      7.31343      6.26593      7.95698         0.002150     -0.001177     -0.001499
     -0.22609      1.45798      5.81158        -0.007022      0.000967      0.003767
     -2.22713     -2.18361     12.66433         0.000070      0.001059     -0.002211
     -2.07959      8.95847      5.78025        -0.001686      0.000981      0.006417
     -4.02646      5.30862     12.69287         0.001672      0.001533      0.000044
      7.08841      1.43409      5.82659         0.000632     -0.000013      0.001881
      5.09834     -2.20923     12.69496        -0.006300      0.002182      0.002335
      5.28663      8.97941      5.80369         0.000257     -0.000201     -0.001070
      3.28681      5.32923     12.66604        -0.002527      0.000644      0.000171
      3.60723     -0.16185      2.70855        -0.001245     -0.002354     -0.003585
      1.60263     -3.84286      9.63135        -0.003979     -0.003224      0.001903
      1.83249      7.32688      2.73985         0.000761      0.001412     -0.000827
     -0.15399      3.71473      9.62462        -0.000032      0.002185      0.000703
     10.96169     -0.20673      2.74745        -0.001008     -0.004379     -0.000237
      8.98130     -3.85105      9.62153        -0.001395     -0.000332      0.000900
      9.15565      7.31623      2.74136        -0.003110      0.000596     -0.001706
      7.16826      3.65079      9.62474         0.000312      0.001006      0.000297
     -0.09279      4.06630      4.14380        -0.000212     -0.000105     -0.001728
     -2.08029      0.43107     11.00589         0.000678     -0.000892     -0.001341
     -1.90938     11.52774      4.09683         0.000234     -0.003302      0.000152
     -3.88263      7.91840     11.02184         0.004541     -0.000358      0.001629
      7.21519      4.05702      4.15459         0.000186     -0.000176      0.000529
      5.25351      0.40417     11.03494        -0.002936     -0.001388      0.001324
      5.53747     11.58100      4.12208         0.001495     -0.000449     -0.002388
      3.43691      7.93751     10.99853        -0.001062      0.000152     -0.001732
     -1.75483     -1.98270      5.83872         0.002728     -0.001948     -0.004300
     -3.80694     -5.62094     12.68277        -0.001583      0.001210      0.000349
     -3.62887      5.53259      5.84458        -0.001277      0.000928     -0.000253
     -5.59903      1.90361     12.72456        -0.000610     -0.001810      0.000138
      5.70097     -2.16245      5.92333        -0.003776     -0.003488      0.000272
      3.52658     -5.66186     12.74179         0.001354     -0.001688      0.000853
      3.69293      5.55985      5.86656        -0.001637     -0.000568      0.002357
      1.71886      1.90167     12.71202        -0.000580      0.002023     -0.000722
      5.35528      5.85124      1.02540        -0.003747     -0.001074      0.000986
      3.36119      2.16233      7.95834         0.003898      0.001940     -0.001553
      3.55563     13.33529      1.05796        -0.001809     -0.000897      0.000177
      1.54585      9.71737      7.89863        -0.002097      0.000827     -0.001926
     12.68379      5.83329      1.03728        -0.001605     -0.000433     -0.000571
     10.70743      2.23867      7.91514        -0.000092     -0.000606     -0.000140
     10.86852     13.37186      0.99139        -0.002776     -0.000902     -0.000911
      8.89056      9.67336      7.92677        -0.002091     -0.000067      0.000385
      3.90609      1.37728      2.20111        -0.003104     -0.000195      0.000207
      1.71221     -2.23868      9.33654        -0.000213      0.004551     -0.001602
      2.10039      8.88902      2.30933        -0.000623     -0.000308     -0.000028
      0.08091      5.29282      9.21729        -0.000505      0.003249     -0.001548
     11.22775      1.36360      2.32862        -0.000791      0.002334     -0.001306
      9.31531     -2.29305      9.21209         0.001392     -0.002342     -0.000339
      9.41138      8.88280      2.30831         0.000174     -0.003471      0.003322
      7.44873      5.21223      9.18715         0.000442     -0.002496     -0.000049
     -0.33963      2.49814      4.56558         0.001875      0.004603     -0.001686
     -2.35130     -1.13297     11.43217         0.001430      0.000162     -0.001532
     -2.30590      9.97185      4.53446         0.000851      0.003651     -0.000771
     -4.17306      6.36345     11.46551        -0.000733      0.000570      0.000432
      6.97279      2.49193      4.59101        -0.000545      0.000034      0.000364
      4.97059     -1.15582     11.46648        -0.003635     -0.000349      0.001651
      5.21378     10.02572      4.56215         0.001020     -0.001379      0.000726
      3.17164      6.36571     11.41775        -0.001902      0.001618     -0.000779
      5.02839      2.39773      0.06180        -0.002841      0.000619      0.001976
      3.10788     -1.32815      7.29791         0.001187     -0.002170     -0.001505
      3.23970      9.86584      0.11535        -0.002809      0.001716      0.003517
      1.22855      6.22602      7.00268         0.000468      0.000638     -0.001859
     12.36081      2.31558      0.11329        -0.001731     -0.000666      0.003212
     10.49794     -1.34230      7.01941         0.000013     -0.003508     -0.001350
     10.55241      9.84281      0.11020        -0.002089     -0.000765      0.003252
      8.56755      6.19706      6.98786        -0.000954     -0.001450      0.001699
     -1.49996      1.55076      6.75739         0.002311      0.002123     -0.002075
     -3.47498     -2.11040     13.64305        -0.000821      0.001529     -0.000941
     -3.31511      8.99384      6.77889         0.005793     -0.000851     -0.005386
     -5.29494      5.34223     13.63950        -0.002708     -0.000144      0.002825
      5.83580      1.54301      6.79173         0.001204     -0.001590      0.000257
      3.84938     -2.12811     13.66899         0.000507     -0.002025      0.002969
      4.02409      9.06851      6.75797        -0.001704     -0.000027     -0.001125
      2.02586      5.41719     13.62591        -0.000153     -0.000885     -0.001211
      4.85562     -1.05838      2.12131        -0.002432      0.000163      0.001621
      2.84375     -4.63997      8.92809         0.002447     -0.000768     -0.001151
      3.05799      6.46456      2.09464        -0.003617      0.000979      0.000978
      1.09230      2.88060      8.99345        -0.000303     -0.001012      0.000253
     12.18679     -1.07026      2.10745        -0.001895      0.000208     -0.001527
     10.19776     -4.75711      9.02373        -0.002401     -0.003413      0.004062
     10.38150      6.44168      2.11284         0.000849     -0.002959     -0.000406
      8.39366      2.76325      9.01703        -0.000172     -0.002910      0.004099
     -1.33535      4.91912      4.76728         0.001851      0.000699     -0.003151
     -3.31565      1.29090     11.62945         0.000613      0.001370     -0.001158
     -3.06906     12.47129      4.76733         0.010190      0.005910      0.000371
     -5.10192      8.82591     11.61225         0.001279      0.001498      0.000207
      5.99036      4.93467      4.77853         0.000067     -0.000098      0.000107
      4.02873      1.29127     11.64914         0.001241     -0.001148     -0.000912
      7.99875     -2.49277      4.73210         0.001686      0.000409      0.001487
      2.21841      8.80124     11.64916        -0.001916      0.002348     -0.000630
      3.63870     -0.05272      4.27535        -0.002028     -0.000825      0.000722
      1.74887     -3.95061     11.21737         0.000383     -0.000171      0.001152
      1.92128      7.26458      4.33403         0.001123      0.000905     -0.000229
     -0.07350      3.64447     11.22402        -0.001059      0.003253     -0.001110
     11.05641     -0.27071      4.34450        -0.000338     -0.000263     -0.000617
      9.03450     -3.89960     11.22311        -0.002775     -0.000621      0.001268
      9.24929      7.26710      4.33846        -0.002596     -0.000268      0.003094
      7.25102      3.61032     11.22359        -0.000475     -0.001333      0.001510
     -0.17272      4.12302      2.54423         0.000078      0.000104     -0.000752
     -2.15750      0.49096      9.40959         0.000171      0.000929      0.000764
     -2.09715     11.59260      2.49709        -0.000263     -0.002456      0.003647
     -3.96071      7.93715      9.42285         0.001008     -0.001658      0.000713
      7.11818      4.10854      2.55555        -0.000597     -0.000353      0.001439
      5.18742      0.46120      9.44062        -0.000850     -0.000792      0.002066
      5.43626     11.61391      2.51927        -0.000019     -0.001101      0.000201
      3.34197      8.00980      9.40339         0.000798     -0.000126     -0.000554
      3.65496      3.90952      1.72914        -0.001943     -0.000707      0.001201
      1.57578      0.28860      8.73140         0.001907      0.000815     -0.002156
      1.86154     11.40431      1.76418        -0.002634     -0.000250     -0.000437
     -0.16882      7.80556      8.61158        -0.000452      0.003612     -0.000741
     11.00264      3.87962      1.75852         0.000318     -0.004878     -0.001702
      9.12853      0.23383      8.66284         0.002416     -0.004921      0.000171
      9.19312     11.41248      1.73722        -0.000555      0.002549     -0.000896
      7.20541      7.73192      8.65132         0.003270     -0.001347      0.001878
     -0.11174     -0.00857      5.12465         0.000629     -0.000201     -0.000240
     -2.13821     -3.64832     11.95834         0.001385     -0.000023     -0.001634
     -1.94265      7.47794      5.10870        -0.000955      0.002998     -0.003356
     -3.89682      3.84556     11.98799         0.000469     -0.002552      0.000530
      7.19222     -0.03190      5.14733         0.000245     -0.004376      0.000921
      5.19539     -3.68679     12.02406        -0.002849     -0.002792      0.001019
      5.38622      7.49774      5.13036         0.000761      0.001051      0.001236
      3.39974      3.85017     11.99559         0.000051      0.001940     -0.001225
      1.30425      4.54345      4.74391         0.002470      0.002846     -0.001771
     -0.67925      0.89926     11.60709        -0.000768      0.000181      0.002036
     -0.46192     11.84861      4.59889         0.007245     -0.000946     -0.002805
     -2.47061      8.35829     11.62138        -0.001840     -0.001817     -0.001319
      8.62818      4.53070      4.72667        -0.000217     -0.000497      0.000115
      6.66422      0.86003     11.62940        -0.001358     -0.001556      0.001250
      6.96771     11.99709      4.70428         0.003558     -0.001577     -0.000961
      4.84868      8.38973     11.59062        -0.000981     -0.000217      0.000319
      2.22335     -0.66871      2.07376        -0.000900      0.001813     -0.001028
      0.20741     -4.36116      9.05328         0.001070      0.000135      0.001333
      0.42340      6.86260      2.14891        -0.001308      0.000828      0.000929
     -1.55170      3.23080      9.02686         0.000109     -0.000334      0.000415
      9.55379     -0.66539      2.15310        -0.000309      0.000185      0.000442
      7.57384     -4.29198      9.01318         0.000461     -0.000984     -0.000505
      7.74471      6.gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1833: real time      0.1841
    SETDIJ:  cpu time      2.6780: real time      2.6864
    TRIAL :  cpu time    271.0652: real time    272.2867
    CORREC:  cpu time    275.4805: real time    276.6713
    CHARGE:  cpu time      0.1691: real time      0.1699
    --------------------------------------------
      LOOP:  cpu time    549.5770: real time    552.0100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6126663E-04  (-0.1406681E-04)
 number of electron    1126.0000063 magnetization       3.9999998
 augmentation part      142.3298495 magnetization       2.8714438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.82212368
  -Hartree energ DENC   =    -27092.39700045
  -exchange      EXHF   =      4808.52988009
  -V(xc)+E(xc)   XCENC  =      1971.02038384
  PAW double counting   =    319219.01855962  -318341.40702197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21959213
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49919559 eV

  energy without entropy =    -2093.49919559  energy(sigma->0) =    -2093.49919559
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1820: real time      0.1828
    SETDIJ:  cpu time      2.6831: real time      2.6915
    TRIAL :  cpu time    287.1060: real time    291.4741
    CORREC:  cpu time    315.9379: real time    322.5183
    CHARGE:  cpu time      1.0111: real time      1.2040
    --------------------------------------------
      LOOP:  cpu time    606.9212: real time    618.0832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1406973E-04  (-0.4178486E-05)
 number of electron    1126.0000063 magnetization       3.9999998
 augmentation part      142.3298467 magnetization       2.8714445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.82212368
  -Hartree energ DENC   =    -27092.39793408
  -exchange      EXHF   =      4808.53012540
  -V(xc)+E(xc)   XCENC  =      1971.02047090
  PAW double counting   =    319219.24200320  -318341.63046383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21900667
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49920966 eV

  energy without entropy =    -2093.49920966  energy(sigma->0) =    -2093.49920966
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


--------------------------------------- Ionic step        6  -------------------------------------------




--------------------------------------- Iteration      6(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1767: real time      0.1777
    SETDIJ:  cpu time      2.6860: real time      2.6989
    TRIAL :  cpu time    259.0926: real time    260.4755
    CORREC:  cpu time    260.6479: real time    261.9368
    CHARGE:  cpu time      0.1625: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time    522.7794: real time    525.4661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2009701E-02  (-0.1633454E-02)
 number of electron    1126.0000063 magnetization       3.9999998
 augmentation part      142.3297087 magnetization       2.8714324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.82212889
  -Hartree energ DENC   =    -27092.36203400
  -exchange      EXHF   =      4808.52992922
  -V(xc)+E(xc)   XCENC  =      1971.02031719
  PAW double counting   =    319220.01152864  -318342.40019013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.25234181
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49720068 eV

  energy without entropy =    -2093.49720068  energy(sigma->0) =    -2093.49720068
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1799: real time      0.1809
    SETDIJ:  cpu time      2.6856: real time      2.6958
    TRIAL :  cpu time    258.0719: real time    259.3122
    CORREC:  cpu time    260.1779: real time    261.5272
    CHARGE:  cpu time      0.1641: real time      0.1650
    --------------------------------------------
      LOOP:  cpu time    521.2805: real time    523.8942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1633362E-02  (-0.3002936E-03)
 number of electron    1126.0000063 magnetization       3.9999998
 augmentation part      142.3297707 magnetization       2.8714173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.82212889
  -Hartree energ DENC   =    -27092.40774603
  -exchange      EXHF   =      4808.52915518
  -V(xc)+E(xc)   XCENC  =      1971.02028642
  PAW double counting   =    319224.58471207  -318346.97355516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.20727672
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49883404 eV

  energy without entropy =    -2093.49883404  energy(sigma->0) =    -2093.49883404
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1811: real time      0.1822
    SETDIJ:  cpu time      2.6819: real time      2.6937
    TRIAL :  cpu time    257.9758: real time    259.2355
    CORREC:  cpu time    259.8875: real time    261.2784
    CHARGE:  cpu time      0.1647: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time    520.8921: real time    523.5675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3002928E-03  (-0.6126738E-04)
 number of electron    1126.0000063 magnetization       3.9999998
 augmentation part      142.3298434 magnetization       2.8714399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.82212889
  -Hartree energ DENC   =    -27092.41182240
  -exchange      EXHF   =      4808.53021714
  -V(xc)+E(xc)   XCENC  =      1971.02062261
  PAW double counting   =    319221.17732127  -318343.56525132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.20581185
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49913433 eV

  energy without entropy =    -2093.49913433  energy(sigma->0) =    -2093.49913433
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1805: real time      0.1815
    SETDIJ:  cpu time      2.6813: real time      2.6937
    TRIAL :  cpu time    258.3992: real time    259.6974
    CORREC:  cpu time    265.8270: real time    267.3195
    CHARGE:  cpu time      0.1653: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time    527.2538: real time    530.0825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6126213E-04  (-0.1406574E-04)
 number of electron    1126.0000063 magnetization       3.9999998
 augmentation part      142.3298495 magnetization       2.8714438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.82212889
  -Hartree energ DENC   =    -27092.39699637
  -exchange      EXHF   =      4808.52988010
  -V(xc)+E(xc)   XCENC  =      1971.02038385
  PAW double counting   =    319219.01859899  -318341.40706134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21959103
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49919559 eV

  energy without entropy =    -2093.49919559  energy(sigma->0) =    -2093.49919559
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1819: real time      0.1828
    SETDIJ:  cpu time      2.6821: real time      2.6926
    TRIAL :  cpu time    267.8543: real time    269.3848
    CORREC:  cpu time    265.0303: real time    266.4226
    CHARGE:  cpu time      0.1637: real time      0.1645
    --------------------------------------------
      LOOP:  cpu time    535.9133: real time    538.8582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1406850E-04  (-0.4178408E-05)
 number of electron    1126.0000063 magnetization       3.9999998
 augmentation part      142.3298467 magnetization       2.8714445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.82212889
  -Hartree energ DENC   =    -27092.39792981
  -exchange      EXHF   =      4808.53012536
  -V(xc)+E(xc)   XCENC  =      1971.02047089
  PAW double counting   =    319219.24200183  -318341.63046251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21900564
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49920966 eV

  energy without entropy =    -2093.49920966  energy(sigma->0) =    -2093.49920966
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   6)  ---------------------------------------
1     193 -64.3865     194 -64.1953     195 -64.3256
     196 -64.3090     197 -64.3664     198 -64.2932     199 -64.3719     200 -64.3093
     201 -64.0536     202 -64.3629     203 -64.3415     204 -64.3535     205 -63.9962
     206 -64.3799     207 -64.3645     208 -36.5476



 E-fermi :   2.3210     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2960149252

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8121      1.00000
      2     -23.7815      1.00000
      3     -23.7384      1.00000
      4     -23.6813      1.00000
      5     -23.6702      1.00000
      6     -23.6441      1.00000
      7     -23.5532      1.00000
      8     -23.5015      1.00000
      9     -23.4010      1.00000
     10     -23.3692      1.00000
     11     -23.3396      1.00000
     12     -23.3125      1.00000
     13     -23.2932      1.00000
     14     -23.2598      1.00000
     15     -23.2328      1.00000
     16     -23.2155      1.00000
     17     -23.1042      1.00000
     18     -23.0718      1.00000
     19     -23.0502      1.00000
     20     -23.0368      1.00000
     21     -23.0273      1.00000
     22     -23.0094      1.00000
     23     -23.0004      1.00000
     24     -22.9743      1.00000
     25     -22.9216      1.00000
     26     -22.8886      1.00000
     27     -22.8773      1.00000
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    616       9.4068      0.00000
    617       9.4347      0.00000
    618       9.4687      0.00000
    619       9.4894      0.00000
    620       9.5020      0.00000
    621       9.5303      0.00000
    622       9.5829      0.00000
    623       9.5983      0.00000
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    625       9.6390      0.00000
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    628       9.6824      0.00000
    629       9.7073      0.00000
    630       9.7261      0.00000
    631       9.7299      0.00000
    632       9.7422      0.00000
    633       9.7580      0.00000
    634       9.7677      0.00000
    635       9.7801      0.00000
    636       9.7880      0.00000
    637       9.8196      0.00000
    638       9.8217      0.00000
    639       9.8523      0.00000
    640       9.8754      0.00000
    641       9.8872      0.00000
    642       9.9109      0.00000
    643       9.9472      0.00000
    644       9.9728      0.00000
    645      10.0099      0.00000
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    647      10.0466      0.00000
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    649      10.1053      0.00000
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    666      10.4283      0.00000
    667      10.4551      0.00000
    668      10.4715      0.00000
    669      10.4986      0.00000
    670      10.5123      0.00000
    671      10.5193      0.00000
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    677      10.6234      0.00000
    678      10.6293      0.00000
    679      10.6679      0.00000
    680      10.6859      0.00000
 Fermi energy:         2.3209698263

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8121      1.00000
      2     -23.7814      1.00000
      3     -23.7383      1.00000
      4     -23.6810      1.00000
      5     -23.6702      1.00000
      6     -23.6441      1.00000
      7     -23.5527      1.00000
      8     -23.5007      1.00000
      9     -23.4009      1.00000
     10     -23.3691      1.00000
     11     -23.3396      1.00000
     12     -23.3122      1.00000
     13     -23.2927      1.00000
     14     -23.2596      1.00000
     15     -23.2324      1.00000
     16     -23.2143      1.00000
     17     -23.1042      1.00000
     18     -23.0718      1.00000
     19     -23.0502      1.00000
     20     -23.0367      1.00000
     21     -23.0272      1.00000
     22     -23.0083      1.00000
     23     -23.0002      1.00000
     24     -22.9741      1.00000
     25     -22.9204      1.00000
     26     -22.8875      1.00000
     27     -22.8753      1.00000
     28     -22.8679      1.00000
     29     -22.6584      1.00000
     30     -22.6072      1.00000
     31     -22.5789      1.00000
     32     -22.5176      1.00000
     33     -22.4798      1.00000
     34     -22.4262      1.00000
     35     -22.4085      1.00000
     36     -22.3730      1.00000
     37     -22.3616      1.00000
     38     -22.3296      1.00000
     39     -22.3048      1.00000
     40     -22.2945      1.00000
     41     -22.2812      1.00000
     42     -22.2701      1.00000
     43     -22.2304      1.00000
     44     -22.1933      1.00000
     45     -21.9341      1.00000
     46     -21.9303      1.00000
     47     -21.9291      1.00000
     48     -21.9181      1.00000
     49     -21.9119      1.00000
     50     -21.9111      1.00000
     51     -21.8964      1.00000
     52     -21.8945      1.00000
     53     -21.8926      1.00000
     54     -21.8925      1.00000
     55     -21.8723      1.00000
     56     -21.8707      1.00000
     57     -21.8511      1.00000
     58     -21.8174      1.00000
     59     -21.7748      1.00000
     60     -21.7587      1.00000
     61     -21.7386      1.00000
     62     -21.7258      1.00000
     63     -21.7066      1.00000
     64     -21.6904      1.00000
     65     -21.6290      1.00000
     66     -21.5861      1.00000
     67     -21.5687      1.00000
     68     -21.5600      1.00000
     69     -21.5443      1.00000
     70     -21.4864      1.00000
     71     -21.4716      1.00000
     72     -21.4651      1.00000
     73     -21.4549      1.00000
     74     -21.4423      1.00000
     75     -21.4304      1.00000
     76     -21.4106      1.00000
     77     -21.3842      1.00000
     78     -21.3698      1.00000
     79     -21.3499      1.00000
     80     -21.3060      1.00000
     81     -21.2552      1.00000
     82     -21.2172      1.00000
     83     -21.1932      1.00000
     84     -21.1630      1.00000
     85     -21.1435      1.00000
     86     -21.1388      1.00000
     87     -21.1307      1.00000
     88     -21.1089      1.00000
     89     -21.1043      1.00000
     90     -21.0945      1.00000
     91     -21.0877      1.00000
     92     -21.0766      1.00000
     93     -21.0706      1.00000
     94     -21.0576      1.00000
     95     -21.0492      1.00000
     96     -21.0451      1.00000
     97     -21.0377      1.00000
     98     -21.0266      1.00000
     99     -21.0204      1.00000
    100     -21.0163      1.00000
    101     -21.0079      1.00000
    102     -20.9861      1.00000
    103     -20.9820      1.00000
    104     -20.9801      1.00000
    105     -20.9608      1.00000
    106     -20.9532      1.00000
    107     -20.9348      1.00000
    108     -20.9080      1.00000
    109     -20.8538      1.00000
    110     -20.8478      1.00000
    111     -20.8194      1.00000
    112     -20.8172      1.00000
    113     -20.8030      1.00000
    114     -20.7992      1.00000
    115     -20.7879      1.00000
    116     -20.7371      1.00000
    117     -20.6868      1.00000
    118     -20.6740      1.00000
    119     -20.6423      1.00000
    120     -20.6326      1.00000
    121     -20.6207      1.00000
    122     -20.6196      1.00000
    123     -20.6154      1.00000
    124     -20.5984      1.00000
    125     -19.8976      1.00000
    126     -19.7839      1.00000
    127     -19.6175      1.00000
    128     -19.4653      1.00000
    129     -13.6474      1.00000
    130     -13.6409      1.00000
    131     -13.6383      1.00000
    132     -13.6272      1.00000
    133     -13.6237      1.00000
    134     -13.6230      1.00000
    135     -13.6201      1.00000
    136     -13.6170      1.00000
    137     -13.6134      1.00000
    138     -13.6117      1.00000
    139     -13.6095      1.00000
    140     -13.6036      1.00000
    141     -13.6002      1.00000
    142     -13.5983      1.00000
    143     -13.5936      1.00000
    144     -13.5903      1.00000
    145     -13.5812      1.00000
    146     -13.5748      1.00000
    147     -13.5717      1.00000
    148     -13.5684      1.00000
    149     -13.5655      1.00000
    150     -13.5642      1.00000
    151     -13.5547      1.00000
    152     -13.5500      1.00000
    153     -13.5489      1.00000
    154     -13.5435      1.00000
    155     -13.5353      1.00000
    156     -13.5345      1.00000
    157     -13.5300      1.00000
    158     -13.5282      1.00000
    159     -13.5204      1.00000
    160     -13.4992      1.00000
    161     -13.4958      1.00000
    162     -13.4870      1.00000
    163     -13.4833      1.00000
    164     -13.4652      1.00000
    165     -13.4624      1.00000
    166     -13.4435      1.00000
    167     -13.4137      1.00000
    168     -13.3292      1.00000
    169     -13.3107      1.00000
    170     -13.2169      1.00000
    171     -13.0341      1.00000
    172     -13.0096      1.00000
    173     -12.9873      1.00000
    174     -12.9853      1.00000
    175     -12.9489      1.00000
    176     -12.9047      1.00000
    177     -11.5976      1.00000
    178     -11.4484      1.00000
    179     -11.4215      1.00000
    180     -11.3071      1.00000
    181     -11.0273      1.00000
    182     -10.9166      1.00000
    183     -10.8876      1.00000
    184     -10.8248      1.00000
    185     -10.7843      1.00000
    186     -10.7783      1.00000
    187     -10.7241      1.00000
    188     -10.6884      1.00000
    189     -10.6171      1.00000
    190     -10.5916      1.00000
    191     -10.5782      1.00000
    192     -10.4497      1.00000
    193     -10.2023      1.00000
    194     -10.1352      1.00000
    195     -10.0950      1.00000
    196     -10.0680      1.00000
    197     -10.0076      1.00000
    198      -9.9831      1.00000
    199      -9.9517      1.00000
    200      -9.8973      1.00000
    201      -9.8648      1.00000
    202      -9.8274      1.00000
    203      -9.7733      1.00000
    204      -9.7149      1.00000
    205      -9.2599      1.00000
    206      -9.0892      1.00000
    207      -8.9768      1.00000
    208      -8.9726      1.00000
    209      -8.9411      1.00000
    210      -8.9047      1.00000
    211      -8.8721      1.00000
    212      -8.8329      1.00000
    213      -8.8013      1.00000
    214      -8.7716      1.00000
    215      -8.7204      1.00000
    216      -8.6659      1.00000
    217      -8.5788      1.00000
    218      -8.4857      1.00000
    219      -8.4121      1.00000
    220      -8.3889      1.00000
    221      -8.2235      1.00000
    222      -8.1657      1.00000
    223      -8.1197      1.00000
    224      -8.0656      1.00000
    225      -8.0390      1.00000
    226      -8.0298      1.00000
    227      -8.0123      1.00000
    228      -8.0087      1.00000
    229      -7.9802      1.00000
    230      -7.9592      1.00000
    231      -7.9471      1.00000
    232      -7.9257      1.00000
    233      -7.8884      1.00000
    234      -7.8801      1.00000
    235      -7.8646      1.00000
    236      -7.8535      1.00000
    237      -7.8268      1.00000
    238      -7.8048      1.00000
    239      -7.7668      1.00000
    240      -7.7479      1.00000
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    242      -7.7108      1.00000
    243      -7.6495      1.00000
    244      -7.6120      1.00000
    245      -7.6037      1.00000
    246      -7.5638      1.00000
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    248      -7.5064      1.00000
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    250      -7.4714      1.00000
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    253      -7.3329      1.00000
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    255      -7.2912      1.00000
    256      -6.9028      1.00000
    257      -6.8977      1.00000
    258      -6.8742      1.00000
    259      -6.8591      1.00000
    260      -6.8483      1.00000
    261      -6.8383      1.00000
    262      -6.8128      1.00000
    263      -6.8024      1.00000
    264      -6.7836      1.00000
    265      -6.7620      1.00000
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    268      -6.6697      1.00000
    269      -6.6622      1.00000
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    518      -2.5498      1.00000
    519      -2.5458      1.00000
    520      -2.5346      1.00000
    521      -2.5239      1.00000
    522      -2.5144      1.00000
    523      -2.4914      1.00000
    524      -2.4849      1.00000
    525      -2.4672      1.00000
    526      -2.4556      1.00000
    527      -2.4257      1.00000
    528      -2.4217      1.00000
    529      -2.4089      1.00000
    530      -2.3858      1.00000
    531      -2.3536      1.00000
    532      -2.3273      1.00000
    533      -2.3125      1.00000
    534      -2.2748      1.00000
    535      -2.2454      1.00000
    536      -2.2351      1.00000
    537      -2.2067      1.00000
    538      -2.1772      1.00000
    539      -2.1297      1.00000
    540      -2.1221      1.00000
    541      -2.1153      1.00000
    542      -2.0750      1.00000
    543      -2.0666      1.00000
    544      -2.0464      1.00000
    545      -2.0333      1.00000
    546      -2.0167      1.00000
    547      -2.0096      1.00000
    548      -1.9963      1.00000
    549      -1.9912      1.00000
    550      -1.9699      1.00000
    551      -1.9506      1.00000
    552      -1.9358      1.00000
    553      -1.9087      1.00000
    554      -1.8794      1.00000
    555      -1.8675      1.00000
    556      -1.7830      1.00000
    557      -1.7360      1.00000
    558      -1.5311      1.00000
    559      -1.3738      1.00000
    560      -1.1567      1.00000
    561       2.0617      1.00000
    562       5.7993      0.00000
    563       7.0543      0.00000
    564       7.0849      0.00000
    565       7.1105      0.00000
    566       7.1551      0.00000
    567       7.1663      0.00000
    568       7.2371      0.00000
    569       7.2963      0.00000
    570       7.3579      0.00000
    571       7.3928      0.00000
    572       7.4706      0.00000
    573       7.5341      0.00000
    574       7.5756      0.00000
    575       7.9029      0.00000
    576       8.2547      0.00000
    577       8.2669      0.00000
    578       8.3162      0.00000
    579       8.3301      0.00000
    580       8.3459      0.00000
    581       8.3797      0.00000
    582       8.4290      0.00000
    583       8.4464      0.00000
    584       8.5012      0.00000
    585       8.5137      0.00000
    586       8.5403      0.00000
    587       8.6093      0.00000
    588       8.6542      0.00000
    589       8.7309      0.00000
    590       8.7412      0.00000
    591       8.7563      0.00000
    592       8.7806      0.00000
    593       8.8476      0.00000
    594       8.8896      0.00000
    595       8.9273      0.00000
    596       8.9637      0.00000
    597       8.9929      0.00000
    598       9.0566      0.00000
    599       9.0673      0.00000
    600       9.1300      0.00000
    601       9.1593      0.00000
    602       9.1700      0.00000
    603       9.2013      0.00000
    604       9.2305      0.00000
    605       9.2419      0.00000
    606       9.2530      0.00000
    607       9.2710      0.00000
    608       9.2888      0.00000
    609       9.2971      0.00000
    610       9.3306      0.00000
    611       9.3422      0.00000
    612       9.3585      0.00000
    613       9.3915      0.00000
    614       9.4143      0.00000
    615       9.4230      0.00000
    616       9.4373      0.00000
    617       9.4651      0.00000
    618       9.4791      0.00000
    619       9.4963      0.00000
    620       9.5133      0.00000
    621       9.5611      0.00000
    622       9.5878      0.00000
    623       9.6156      0.00000
    624       9.6294      0.00000
    625       9.6514      0.00000
    626       9.6683      0.00000
    627       9.6759      0.00000
    628       9.6994      0.00000
    629       9.7145      0.00000
    630       9.7371      0.00000
    631       9.7410      0.00000
    632       9.7517      0.00000
    633       9.7641      0.00000
    634       9.7785      0.00000
    635       9.7870      0.00000
    636       9.8035      0.00000
    637       9.8436      0.00000
    638       9.8680      0.00000
    639       9.8809      0.00000
    640       9.9044      0.00000
    641       9.9103      0.00000
    642       9.9480      0.00000
    643       9.9584      0.00000
    644       9.9881      0.00000
    645      10.0191      0.00000
    646      10.0364      0.00000
    647      10.0747      0.00000
    648      10.0811      0.00000
    649      10.1171      0.00000
    650      10.1541      0.00000
    651      10.1773      0.00000
    652      10.1867      0.00000
    653      10.1956      0.00000
    654      10.2072      0.00000
    655      10.2296      0.00000
    656      10.2572      0.00000
    657      10.2924      0.00000
    658      10.2997      0.00000
    659      10.3092      0.00000
    660      10.3165      0.00000
    661      10.3314      0.00000
    662      10.3556      0.00000
    663      10.3759      0.00000
    664      10.3860      0.00000
    665      10.4218      0.00000
    666      10.4535      0.00000
    667      10.4621      0.00000
    668      10.4798      0.00000
    669      10.5124      0.00000
    670      10.5170      0.00000
    671      10.5414      0.00000
    672      10.5459      0.00000
    673      10.5685      0.00000
    674      10.5816      0.00000
    675      10.6020      0.00000
    676      10.6204      0.00000
    677      10.6260      0.00000
    678      10.6569      0.00000
    679      10.6866      0.00000
    680      10.7040      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
-14.123   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.170  -0.004   0.006 -13.213  -0.004  -0.001   0.001
 -0.014  -0.004 -14.179  -0.012  -0.004 -13.221   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.213  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.221  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.676
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.123   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.170  -0.004   0.006 -13.213  -0.004  -0.001   0.001
 -0.014  -0.004 -14.179  -0.012  -0.004 -13.221   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.213  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.221  -0.011  -0.003 -12.326   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.676
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.079
  0.182   2.592  -0.022  -0.182  -0.629   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.132   0.181  -0.103  -0.218  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.629   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.103  -0.012   0.551  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.218   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.079  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.054   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.028   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.693
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.027   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.027   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.697   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.731   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.711   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.260
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.264
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.305
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.749   0.000   5.306
  138        1.556   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.287
  174        1.561   3.724   0.000   5.284
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.695   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.734   0.000   5.294
  193        1.559   3.732   0.000   5.291
  194        1.559   3.732   0.000   5.291
  195        1.559   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.293
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.822
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001
   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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82        0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85        0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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  -0.000   0.000  -0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.631   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    517.8987: real time    520.1288
    FORNL :  cpu time      0.8032: real time      0.8067
    STRESS:  cpu time      2.4289: real time      2.4393
    FORCOR:  cpu time      0.1958: real time      0.1965
    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  -14575.12436-13304.50462-14593.85499   299.26117  -194.48640   907.35005
  Hartree  8665.75714  9790.98346  8635.65901   187.01048  -162.91588   714.55800
  E(xc)   -3265.50656 -3261.20171 -3264.09492    -1.15312    -0.13403     0.29207
  Local   -9926.34078-12302.73612 -9851.88284  -485.19722   363.63030 -1618.56829
  n-local  -524.30337  -580.49576  -546.43466    14.98472     0.99961    -2.30266
  augment   648.52338   655.88333   648.77286    -3.31159     0.35518    -1.09062
  Kinetic 19640.47642 19656.59906 19643.66935    -6.98013     3.31516    -1.85427
  Fock    -3096.99200 -3093.45692 -3094.36391    -1.11570    -1.45668     1.22051
  -------------------------------------------------------------------------------------
  Total     -36.28977   -41.70891   -25.30972     3.49861     9.30726    -0.39521
  in kB     -19.18425   -22.04903   -13.37975     1.84951     4.92020    -0.20892
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.124E+01 -.446E+02 0.292E+02   -.151E+01 0.429E+02 -.289E+02   0.204E+00 0.123E+01 -.210E+00
   -.363E+01 -.748E+01 0.954E+01   0.326E+01 0.705E+01 -.949E+01   0.273E+00 0.312E+00 -.447E-01
   -.296E+02 0.479E+02 0.331E+02   0.283E+02 -.464E+02 -.325E+02   0.955E+00 -.117E+01 -.507E+00
   0.121E+01 -.113E+02 0.297E+02   -.150E+01 0.109E+02 -.292E+02   0.215E+00 0.239E+00 -.409E+00
   0.795E+01 -.751E+01 0.341E+02   -.816E+01 0.722E+01 -.336E+02   0.160E+00 0.217E+00 -.431E+00
   0.965E+01 -.278E+01 0.209E+02   -.995E+01 0.247E+01 -.205E+02   0.222E+00 0.232E+00 -.292E+00
   0.188E+02 0.340E+01 0.225E+02   -.190E+02 -.344E+01 -.221E+02   0.142E+00 0.266E-01 -.302E+00
   0.834E+01 -.711E+01 0.298E+02   -.863E+01 0.682E+01 -.292E+02   0.209E+00 0.212E+00 -.455E+00
   0.683E+01 -.488E+01 -.216E+02   -.634E+01 0.490E+01 0.212E+02   -.364E+00 -.918E-02 0.306E+00
   0.775E+01 0.113E+02 -.311E+02   -.736E+01 -.111E+02 0.304E+02   -.284E+00 -.208E+00 0.527E+00
   -.842E+01 0.211E+02 -.187E+02   0.861E+01 -.205E+02 0.184E+02   -.134E+00 -.439E+00 0.248E+00
   -.460E+00 0.665E+01 -.274E+02   0.807E+00 -.634E+01 0.268E+02   -.256E+00 -.228E+00 0.430E+00
   -.187E+02 -.679E+01 -.169E+02   0.188E+02 0.690E+01 0.166E+02   -.766E-01 -.806E-01 0.178E+00
   -.248E+02 0.206E+02 -.787E+02   0.243E+02 -.198E+02 0.767E+02   0.371E+00 -.558E+00 0.152E+01
   -.267E+01 0.119E+02 -.280E+02   0.296E+01 -.115E+02 0.276E+02   -.214E+00 -.301E+00 0.316E+00
   -.809E+01 -.268E+01 -.252E+02   0.833E+01 0.283E+01 0.246E+02   -.180E+00 -.116E+00 0.420E+00
   -.181E+02 -.717E+00 -.587E+01   0.170E+02 0.105E+01 0.512E+01   0.124E+01 -.346E+00 0.781E+00
   -.135E+02 -.779E+01 -.587E+01   0.128E+02 0.710E+01 0.482E+01   0.720E+00 0.750E+00 0.110E+01
   -.127E+02 -.773E+01 -.676E+01   0.119E+02 0.697E+01 0.607E+01   0.855E+00 0.826E+00 0.716E+00
   -.761E+01 -.884E+01 -.385E+01   0.757E+01 0.797E+01 0.333E+01   0.338E-01 0.946E+00 0.536E+00
   -.981E+01 -.680E+01 -.850E+01   0.917E+01 0.625E+01 0.754E+01   0.670E+00 0.595E+00 0.100E+01
   -.101E+02 -.560E+01 -.413E+01   0.942E+01 0.488E+01 0.334E+01   0.761E+00 0.787E+00 0.814E+00
   -.120E+02 -.590E+01 -.433E+01   0.112E+02 0.523E+01 0.364E+01   0.858E+00 0.727E+00 0.711E+00
   0.128E+02 0.840E+01 0.575E+01   -.120E+02 -.767E+01 -.483E+01   -.788E+00 -.793E+00 -.957E+00
   0.128E+02 0.475E+01 0.637E+01   -.120E+02 -.416E+01 -.567E+01   -.820E+00 -.643E+00 -.728E+00
   0.121E+02 0.449E+01 0.617E+01   -.112E+02 -.401E+01 -.533E+01   -.865E+00 -.531E+00 -.862E+00
   0.127E+02 0.926E+01 0.546E+01   -.119E+02 -.841E+01 -.475E+01   -.866E+00 -.919E+00 -.741E+00
   0.121E+02 0.835E+01 0.360E+01   -.113E+02 -.768E+01 -.295E+01   -.912E+00 -.729E+00 -.667E+00
   0.105E+02 0.275E+01 0.434E+01   -.972E+01 -.218E+01 -.362E+01   -.855E+00 -.618E+00 -.744E+00
   0.142E+02 0.634E+01 0.655E+01   -.132E+02 -.570E+01 -.575E+01   -.989E+00 -.693E+00 -.833E+00
   0.130E+02 0.764E+01 0.338E+01   -.122E+02 -.711E+01 -.279E+01   -.871E+00 -.579E+00 -.608E+00
   -.198E+02 -.144E+02 -.205E+02   0.219E+02 0.143E+02 0.204E+02   -.201E+01 0.154E+00 0.136E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.200E+01 0.225E+00 0.295E+00
   -.223E+02 -.123E+02 -.143E+02   0.240E+02 0.127E+02 0.143E+02   -.170E+01 -.444E+00 0.338E-01
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   -.108E+03 0.460E+02 -.754E+01   0.128E+03 -.528E+02 0.112E+02   -.161E+02 0.561E+01 -.297E+01
   -.107E+03 0.497E+02 -.567E+01   0.128E+03 -.572E+02 0.867E+01   -.169E+02 0.611E+01 -.242E+01
   -.105E+03 0.423E+02 -.591E+01   0.125E+03 -.491E+02 0.927E+01   -.163E+02 0.553E+01 -.271E+01
   0.108E+03 -.408E+02 0.200E+02   -.126E+03 0.471E+02 -.243E+02   0.146E+02 -.514E+01 0.353E+01
   0.105E+03 -.313E+02 0.502E+01   -.125E+03 0.371E+02 -.782E+01   0.160E+02 -.470E+01 0.225E+01
   0.107E+03 -.385E+02 0.490E+01   -.127E+03 0.452E+02 -.829E+01   0.162E+02 -.547E+01 0.273E+01
   0.106E+03 -.424E+02 0.655E+01   -.126E+03 0.485E+02 -.102E+02   0.161E+02 -.496E+01 0.293E+01
   0.108E+03 -.499E+02 0.104E+02   -.128E+03 0.566E+02 -.140E+02   0.163E+02 -.548E+01 0.290E+01
   0.110E+03 -.415E+02 0.107E+01   -.129E+03 0.484E+02 -.504E+01   0.161E+02 -.557E+01 0.320E+01
   0.109E+03 -.386E+02 0.482E+01   -.129E+03 0.450E+02 -.807E+01   0.163E+02 -.517E+01 0.262E+01
   0.107E+03 -.481E+02 0.614E+01   -.127E+03 0.546E+02 -.976E+01   0.166E+02 -.531E+01 0.293E+01
   -.698E+02 -.582E+02 0.735E+02   0.839E+02 0.649E+02 -.865E+02   -.114E+02 -.547E+01 0.105E+02
   -.736E+02 -.486E+02 0.699E+02   0.876E+02 0.552E+02 -.835E+02   -.113E+02 -.536E+01 0.110E+02
   -.768E+02 -.334E+02 0.716E+02   0.907E+02 0.403E+02 -.856E+02   -.113E+02 -.551E+01 0.113E+02
   -.752E+02 -.495E+02 0.767E+02   0.892E+02 0.562E+02 -.897E+02   -.114E+02 -.543E+01 0.105E+02
   -.728E+02 -.502E+02 0.762E+02   0.858E+02 0.563E+02 -.899E+02   -.106E+02 -.489E+01 0.111E+02
   -.746E+02 -.437E+02 0.759E+02   0.884E+02 0.502E+02 -.898E+02   -.112E+02 -.526E+01 0.113E+02
   -.713E+02 -.437E+02 0.744E+02   0.851E+02 0.501E+02 -.879E+02   -.112E+02 -.519E+01 0.110E+02
   -.717E+02 -.504E+02 0.772E+02   0.854E+02 0.573E+02 -.904E+02   -.111E+02 -.557E+01 0.107E+02
   0.777E+02 0.438E+02 -.762E+02   -.915E+02 -.497E+02 0.905E+02   0.112E+02 0.479E+01 -.115E+02
   0.755E+02 0.464E+02 -.646E+02   -.879E+02 -.522E+02 0.772E+02   0.100E+02 0.474E+01 -.102E+02
   0.716E+02 0.532E+02 -.730E+02   -.852E+02 -.601E+02 0.864E+02   0.110E+02 0.555E+01 -.109E+02
   0.692E+02 0.503E+02 -.726E+02   -.828E+02 -.575E+02 0.861E+02   0.110E+02 0.585E+01 -.110E+02
   0.767E+02 0.459E+02 -.771E+02   -.906E+02 -.528E+02 0.908E+02   0.113E+02 0.555E+01 -.111E+02
   0.611E+02 0.403E+02 -.769E+02   -.760E+02 -.459E+02 0.885E+02   0.121E+02 0.445E+01 -.937E+01
   0.755E+02 0.502E+02 -.745E+02   -.894E+02 -.568E+02 0.882E+02   0.112E+02 0.529E+01 -.111E+02
   0.768E+02 0.475E+02 -.738E+02   -.907E+02 -.542E+02 0.873E+02   0.113E+02 0.544E+01 -.109E+02
   -.188E+02 -.276E+02 -.546E+01   0.187E+02 0.269E+02 0.499E+01   0.217E+00 0.573E+00 0.458E+00
 -----------------------------------------------------------------------------------------------
   0.393E+01 -.882E+00 0.102E+02   0.711E-13 0.110E-12 0.111E-12   -.389E+01 0.102E+01 -.927E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58296      2.55472      4.98846        -0.000839     -0.000740      0.000018
      1.61271     -1.00630     11.85982        -0.001243      0.000254      0.000735
      1.73444     10.31100      4.94764         0.004032     -0.002122     -0.001314
     -0.18911      6.50398     11.88810        -0.001504      0.000572      0.000853
     10.92718      2.63247      4.98480        -0.000338      0.000442     -0.001032
      8.94456     -1.00791     11.83945        -0.000622     -0.001486     -0.000616
      9.20552     10.17977      4.97512         0.001190     -0.001611      0.000063
      7.14926      6.51021     11.84900        -0.000726     -0.000160     -0.000827
     -0.00716      1.19861      1.91461        -0.000798      0.000695     -0.000391
     -1.96960     -2.42405      8.76405         0.003583      0.001133     -0.001265
     -1.87030      8.75772      1.90669         0.000219      0.000371      0.000448
     -3.84817      5.09313      8.78233         0.000777      0.001362     -0.001020
      7.17947      1.17004      1.96767        -0.000991     -0.000990      0.001204
      5.27056     -2.36929      8.65004         0.000383      0.000444     -0.001436
      5.45777      8.74588      1.91089        -0.000420     -0.000540     -0.000394
      3.45519      5.07095      8.77201        -0.000266      0.000169     -0.000317
      1.86717     -5.26426     12.33393         0.002833      0.000570      0.001781
      2.02797      5.95099      5.47552         0.000637      0.001364     -0.001744
      0.05163      2.30277     12.33797        -0.003199      0.002610     -0.000583
     11.23410     -1.60885      5.46014         0.002244     -0.001727     -0.000734
      9.16887     -5.23998     12.33127        -0.003560      0.000156      0.003068
      9.35888      5.93352      5.45958        -0.002310     -0.000734      0.000608
      7.38198      2.27947     12.34592        -0.001384     -0.002498     -0.000137
     -0.29595      5.45238      1.41851        -0.001410      0.000825     -0.001919
     -2.27669      1.82484      8.29021        -0.000336      0.001208      0.002480
     -2.12386     12.94581      1.40309        -0.002656     -0.001199      0.007707
     -4.09706      9.27231      8.30415         0.002355     -0.001224      0.001030
      7.01395      5.44043      1.42992        -0.002586     -0.000660      0.003406
      5.03275      1.78099      8.31342         0.002959      0.000604      0.003811
      5.23239     12.95884      1.42127         0.001355     -0.000076     -0.000873
      3.21785      9.34850      8.27733        -0.001734      0.000743     -0.001783
      3.82540      5.41371      1.14998        -0.008871     -0.004742     -0.001598
      1.82386      1.75816      8.09160         0.003298      0.003862     -0.014530
      2.01803     12.91801      1.19282        -0.001082      0.000633     -0.008614
      0.00742      9.31328      8.00961        -0.002292      0.000380     -0.003081
     11.15750      5.38936      1.17272         0.003457     -0.013442      0.003371
      9.19584      1.74286      8.06398        -0.005107     -0.003402      0.008542
      9.34814     12.92152      1.15157        -0.000655      0.001112     -0.003327
      7.36317      9.24211      8.06439        -0.002318     -0.000276      0.008107
     -0.23103     -1.52244      5.71417         0.003449     -0.006459      0.005513
     -2.28680     -5.15920     12.54373        -0.000640      0.002630     -0.001743
     -2.10247      5.97820      5.70638        -0.000812      0.005433     -0.006658
     -4.07254      2.34253     12.58138         0.001544     -0.007105      0.005224
      7.13414     -1.56368      5.72873        -0.021488     -0.015764      0.011777
      5.04699     -5.19698     12.60481        -0.003045      0.000998      0.005306
      5.22054      5.99062      5.71914        -0.007256      0.000238     -0.003446
      3.24677      2.34149     12.58332        -0.000677      0.000429     -0.008945
      3.76805      2.44881      1.01816        -0.008927      0.018033      0.004331
      1.76281     -1.20567      8.07506         0.006542     -0.001929     -0.007039
      1.97738      9.93722      1.07733        -0.005162     -0.001984     -0.001212
     -0.03520      6.32109      7.95914         0.005358      0.006485     -0.003116
     11.10680      2.40108      1.08336        -0.012527     -0.003327     -0.006976
      9.23248     -1.24026      7.97321         0.000480     -0.007516      0.002274
      9.29595      9.93243      1.07265        -0.012398      0.001327      0.019291
      7.31348      6.26586      7.95693        -0.002026     -0.001936      0.005683
     -0.22638      1.45800      5.81163         0.021858      0.008218     -0.006653
     -2.22723     -2.18358     12.66425         0.006386     -0.000985      0.002588
     -2.07952      8.95854      5.78037        -0.004881      0.000751     -0.001635
     -4.02650      5.30864     12.69282         0.000523     -0.000476      0.004379
      7.08845      1.43405      5.82663        -0.000536     -0.000108      0.002134
      5.09807     -2.20913     12.69510         0.005661     -0.005571     -0.003447
      5.28665      8.97941      5.80371        -0.000801     -0.001410      0.000372
      3.28672      5.32928     12.66603         0.001050      0.001371     -0.002122
      3.60720     -0.16196      2.70845        -0.002758      0.006907      0.003172
      1.60252     -3.84291      9.63140         0.005297      0.002901     -0.000374
      1.83245      7.32693      2.73983         0.002060      0.000982      0.001578
     -0.15401      3.71479      9.62460         0.002060      0.006275      0.001923
     10.96167     -0.20696      2.74747        -0.001013      0.011190     -0.005220
      8.98121     -3.85105      9.62157         0.005015     -0.005546      0.002279
      9.15554      7.31629      2.74127         0.004144     -0.002443      0.010789
      7.16829      3.65089      9.62476        -0.003432     -0.008153      0.000668
     -0.09278      4.06628      4.14370         0.006177      0.006912      0.000976
     -2.08029      0.43102     11.00582         0.003088      0.001740      0.004067
     -1.90928     11.52758      4.09695         0.007085      0.007174     -0.002903
     -3.88250      7.91837     11.02191        -0.007304      0.000502     -0.004628
      7.21520      4.05700      4.15460        -0.000160      0.000121      0.001857
      5.25340      0.40410     11.03502         0.000372     -0.000287     -0.000948
      5.53752     11.58103      4.12201         0.004821     -0.004936      0.000828
      3.43688      7.93753     10.99844        -0.001238      0.001682      0.004652
     -1.75471     -1.98279      5.83853         0.003259     -0.000543     -0.004704
     -3.80702     -5.62088     12.68279         0.002204      0.000834     -0.000406
     -3.62897      5.53263      5.84457         0.004896      0.000621      0.000577
     -5.59906      1.90353     12.72457         0.002686     -0.001001     -0.000048
      5.70085     -2.16258      5.92334         0.018087      0.006073     -0.003195
      3.52664     -5.66194     12.74183        -0.004642      0.000251      0.001168
      3.69288      5.55983      5.86667         0.005818      0.000593      0.002352
      1.71879      1.90176     12.71198         0.002922      0.001752     -0.000052
      5.35513      5.85120      1.02544         0.004038      0.000930      0.000647
      3.36138      2.16242      7.95827        -0.005428      0.000487      0.002394
      3.55561     13.33526      1.05796        -0.001471     -0.000445      0.001484
      1.54574      9.71741      7.89855         0.006273      0.001545     -0.001353
     12.68371      5.83328      1.03725         0.002028     -0.000218     -0.000102
     10.70741      2.23864      7.91513         0.004490     -0.000022     -0.000218
     10.86843     13.37182      0.99135         0.001040      0.001063     -0.001237
      8.89051      9.67336      7.92679         0.002165      0.000511     -0.000477
      3.90594      1.37732      2.20107        -0.000188     -0.008387      0.005471
      1.71218     -2.23855      9.33651        -0.002409     -0.003522      0.004758
      2.10037      8.88903      2.30930        -0.000754      0.000293      0.000963
      0.08089      5.29298      9.21723        -0.000825     -0.003706      0.000877
     11.22772      1.36371      2.32856        -0.001506     -0.009838      0.006037
      9.31538     -2.29317      9.21209         0.001808      0.000604     -0.002429
      9.41139      8.88266      2.30843         0.000783      0.007257     -0.006881
      7.44874      5.21208      9.18716         0.001604      0.004468     -0.003336
     -0.33954      2.49836      4.56552        -0.002908     -0.008629      0.004070
     -2.35122     -1.13296     11.43210         0.000555      0.000827     -0.001503
     -2.30586      9.97200      4.53444        -0.000241     -0.003660      0.004501
     -4.17308      6.36350     11.46552        -0.001676     -0.002402      0.001033
      6.97276      2.49194      4.59103         0.000306     -0.002539      0.001965
      4.97043     -1.15581     11.46653        -0.004848     -0.002629      0.003438
      5.21382     10.02563      4.56218         0.002236      0.003853     -0.001905
      3.17155      6.36576     11.41774        -0.002220      0.001777     -0.001059
      5.02829      2.39775      0.06185         0.004573     -0.001839     -0.004723
      3.10791     -1.32825      7.29786        -0.006662      0.000497      0.004015
      3.23966      9.86592      0.11544         0.001948      0.002059      0.000229
      1.22857      6.22605      7.00260        -0.003740      0.002596      0.003785
     12.36072      2.31554      0.11343         0.005989     -0.001910     -0.004637
     10.49793     -1.34246      7.01936         0.004974     -0.002002     -0.004386
     10.55233      9.84277      0.11034         0.008700     -0.002359     -0.006718
      8.56752      6.19699      6.98793         0.004255     -0.001296     -0.001869
     -1.49991      1.55087      6.75736        -0.005363      0.002242      0.002283
     -3.47494     -2.11034     13.64293        -0.005710      0.002305      0.003126
     -3.31496      8.99380      6.77877        -0.001648      0.000545      0.002564
     -5.29505      5.34223     13.63963         0.004628     -0.001650     -0.007563
      5.83583      1.54294      6.79177         0.002115     -0.001207     -0.002119
      3.84941     -2.12820     13.66913        -0.005666     -0.000404      0.004965
      4.02403      9.06850      6.75791         0.001565     -0.000989      0.000715
      2.02583      5.41715     13.62587        -0.002675     -0.000805      0.001050
      4.85554     -1.05840      2.12135        -0.000884      0.000993      0.002260
      2.84383     -4.63998      8.92807        -0.003405      0.004638      0.003305
      3.05787      6.46456      2.09464        -0.001206     -0.000161     -0.000782
      1.09226      2.88059      8.99348        -0.002026      0.002642      0.004597
     12.18670     -1.07025      2.10737         0.000691     -0.002294     -0.000423
     10.19768     -4.75728      9.02391         0.000230     -0.005180     -0.000302
     10.38151      6.44157      2.11284        -0.005492      0.002920      0.004247
      8.39362      2.76315      9.01725         0.004371     -0.006917      0.000042
     -1.33529      4.91918      4.76715        -0.001136      0.002948     -0.000313
     -3.31561      1.29094     11.62937        -0.000260      0.001558     -0.001335
     -3.06861     12.47159      4.76737         0.007363      0.008033      0.002973
     -5.10181      8.82594     11.61221         0.000864      0.001498      0.000433
      5.99037      4.93466      4.77853         0.000187      0.000266      0.001014
      4.02876      1.29125     11.64912        -0.004307      0.003452      0.003384
      7.99887     -2.49278      4.73215         0.005809     -0.002071     -0.003140
      2.21830      8.80137     11.64915         0.005103     -0.004687     -0.007306
      3.63860     -0.05275      4.27534        -0.001384     -0.001021     -0.003680
      1.74889     -3.95063     11.21744        -0.000076     -0.000335     -0.000315
      1.92134      7.26463      4.33401         0.000580      0.001083      0.002558
     -0.07355      3.64462     11.22399         0.001128      0.001187     -0.000389
     11.05639     -0.27072      4.34445         0.000316     -0.001566      0.002830
      9.03437     -3.89963     11.22317        -0.002961      0.000243      0.000373
      9.24917      7.26708      4.33863        -0.003558      0.003069     -0.010309
      7.25099      3.61025     11.22364        -0.000140     -0.000297      0.001859
     -0.17271      4.12302      2.54422         0.000147      0.000382     -0.004227
     -2.15749      0.49101      9.40963         0.000722      0.001805     -0.004354
     -2.09718     11.59251      2.49716        -0.000426      0.002046      0.000179
     -3.96066      7.93707      9.42290         0.001253     -0.000164     -0.000982
      7.11815      4.10852      2.55564        -0.000631      0.001444     -0.002328
      5.18738      0.46116      9.44071        -0.001222     -0.000442      0.000575
      5.43626     11.61386      2.51925        -0.000206     -0.000687     -0.000982
      3.34200      8.00979      9.40337        -0.001137     -0.000452     -0.003734
      3.65487      3.90950      1.72918        -0.000158     -0.007490     -0.002641
      1.57587      0.28863      8.73129         0.000973      0.002900      0.003357
      1.86143     11.40435      1.76413        -0.002168     -0.000969      0.002004
     -0.16884      7.80573      8.61156        -0.001554     -0.001117     -0.002307
     11.00266      3.87946      1.75842         0.000059      0.008240     -0.000495
      9.12864      0.23359      8.66284         0.003234      0.004574     -0.000203
      9.19310     11.41258      1.73717        -0.000703     -0.005537     -0.002320
      7.20557      7.73185      8.65141         0.003116     -0.002458     -0.001607
     -0.11172     -0.00858      5.12468        -0.000783      0.010412     -0.001833
     -2.13815     -3.64827     11.95827        -0.001645     -0.002622      0.000209
     -1.94270      7.47812      5.10856        -0.001467     -0.004234     -0.000746
     -3.89679      3.84545     11.98803        -0.000491      0.004766     -0.000688
      7.19223     -0.03205      5.14737         0.003300      0.008274     -0.003188
      5.19526     -3.68690     12.02410        -0.003314      0.008279      0.001871
      5.38626      7.49774      5.13040         0.001630     -0.002626      0.000092
      3.39974      3.85025     11.99553        -0.000431     -0.000982     -0.000366
      1.30434      4.54358      4.74382        -0.001402      0.000719     -0.003902
     -0.67926      0.89928     11.60720        -0.001584      0.000593      0.000789
     -0.46163     11.84856      4.59874         0.003955     -0.003190     -0.004048
     -2.47069      8.35821     11.62131         0.006281      0.001960      0.002990
      8.62816      4.53068      4.72668         0.000930     -0.000462      0.000823
      6.66413      0.85994     11.62944        -0.000459     -0.000575      0.002756
      6.96787     11.99701      4.70422         0.001105     -0.001600     -0.002345
      4.84862      8.38971     11.59063        -0.001113     -0.000486     -0.000210
      2.22328     -0.66864      2.07370        -0.001422      0.000148     -0.003082
      0.20743     -4.36117      9.05333        -0.001670     -0.001255     -0.000145
      0.42339      6.86267      2.14897        -0.006397     -0.002224     -0.004208
     -1.55165      3.23083      9.02691        -0.002126     -0.001679     -0.001994
      9.55377     -0.66538      2.15312        -0.002928     -0.002952     -0.000494
      7.57387     -4.29202      9.01317        -0.002439     -0.001887     -0.001497
      7.74468      6.84649      2.16323        -0.004037     -0.000113     -0.002288
      5.75498      3.19958      9.04203         0.000118     -0.001206      0.000703
      1.15510      1.77848      6.60461        -0.007325      0.001577     -0.000826
     -0.82211     -1.87066     13.42376        -0.000437     -0.001220      0.001030
     -0.67783      9.30084      6.53086         0.005723      0.002823      0.005597
     -2.63027      5.62980     13.46297         0.001092      0.000692      0.005276
      8.49519      1.74326      6.59483        -0.000611     -0.002127     -0.000964
      6.50523     -1.89864     13.45281        -0.006530     -0.000273     -0.002952
      6.68156      9.26805      6.58854        -0.000840     -0.000159     -0.003816
      4.68163      5.64380     13.43657        -0.001428      0.000319     -0.000646
      2.36030      2.15095      0.26070        -0.001303     -0.000275     -0.001801
      0.41388     -1.51349      7.20372        -0.004749      0.002591     -0.001595
      0.58421      9.62013      0.29913         0.002685     -0.000263     -0.000621
     -1.42336      5.96788      7.18673        -0.001851      0.000971      0.000066
      9.70606      2.08503      0.32177         0.002884      0.000228      0.001958
      7.85973     -1.52088      7.18904         0.000548     -0.001923     -0.004077
      7.89345      9.62409      0.30628         0.003331     -0.000443      0.003045
      5.91032      5.96098      7.19573         0.000129     -0.000488      0.002184
      3.84902     -1.56453      5.49508         0.000641     -0.001383     -0.000413
 -----------------------------------------------------------------------------------
    total drift:                                0.036735      0.016646      0.079098


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49921570 eV

  energy  without entropy=    -2093.49921570  energy(sigma->0) =    -2093.49921570

 d Force = 0.8128565E-05[-0.830E-04, 0.993E-04]  d Energy = 0.4634259E-05 0.349E-05
 d Force =-0.4721571E-01[-0.475E-01,-0.469E-01]  d Ewald  =-0.4721596E-01 0.253E-06


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


    POTLOK:  cpu time      2.8727: real time      2.8943


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.467E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2182
 eigenvalue spectrum of G is  0.2182  0.2182


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


    WAVPRE:  cpu time      0.0202: real time      0.1080
    FEWALD:  cpu time      0.0121: real time      0.0122

 real space projection operators:
  total allocation   :      20737.84 KBytes
  max/ min on nodes  :       1243.91        468.98

    ORTHCH:  cpu time      0.5742: real time      0.5780
    POTLOK:  cpu time      2.8703: real time      2.8809
    EDDIAG:  cpu time    279.3381: real time    280.6574
    CHARGE:  cpu time      0.1729: real time      0.1737
 writing wavefunctions
     LOOP+:  cpu time   5585.3155: real time   5630.0403


--------------------------------------- Ionic step        7  -------------------------------------------




--------------------------------------- Iteration      7(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1791: real time      0.1805
    SETDIJ:  cpu time      2.6856: real time      2.6970
    TRIAL :  cpu time    279.2315: real time    280.5491
    CORREC:  cpu time    279.8120: real time    280.9983
    CHARGE:  cpu time      0.1687: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time    562.0898: real time    564.6074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4487091E-03  (-0.4133280E-03)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3297920 magnetization       2.8714686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.87538550
  -Hartree energ DENC   =    -27092.37598173
  -exchange      EXHF   =      4808.53014611
  -V(xc)+E(xc)   XCENC  =      1971.02032389
  PAW double counting   =    319221.29941764  -318343.68712641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.18787958
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49876648 eV

  energy without entropy =    -2093.49876648  energy(sigma->0) =    -2093.49876648
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1830: real time      0.1838
    SETDIJ:  cpu time      2.6918: real time      2.7002
    TRIAL :  cpu time    277.9038: real time    279.0734
    CORREC:  cpu time    281.4493: real time    282.6519
    CHARGE:  cpu time      0.1694: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time    562.3982: real time    564.7923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4134293E-03  (-0.7265444E-04)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3299096 magnetization       2.8715137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.87538550
  -Hartree energ DENC   =    -27092.30133805
  -exchange      EXHF   =      4808.52786939
  -V(xc)+E(xc)   XCENC  =      1971.01916935
  PAW double counting   =    319215.93889090  -318338.32586963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.26023546
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49917991 eV

  energy without entropy =    -2093.49917991  energy(sigma->0) =    -2093.49917991
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1830: real time      0.1838
    SETDIJ:  cpu time      2.6856: real time      2.6947
    TRIAL :  cpu time    282.1732: real time    283.3760
    CORREC:  cpu time    279.9634: real time    281.2281
    CHARGE:  cpu time      0.1686: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time    565.1748: real time    567.6597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7265211E-04  (-0.1548147E-04)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298726 magnetization       2.8714888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.87538550
  -Hartree energ DENC   =    -27092.34003449
  -exchange      EXHF   =      4808.53046107
  -V(xc)+E(xc)   XCENC  =      1971.02044547
  PAW double counting   =    319219.85556832  -318342.24411451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22391203
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49925256 eV

  energy without entropy =    -2093.49925256  energy(sigma->0) =    -2093.49925256
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1825: real time      0.1834
    SETDIJ:  cpu time      2.6811: real time      2.6896
    TRIAL :  cpu time    278.3104: real time    279.5074
    CORREC:  cpu time    279.6839: real time    280.9614
    CHARGE:  cpu time      0.1684: real time      0.1692
    --------------------------------------------
      LOOP:  cpu time    561.0274: real time    563.5239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1547564E-04  (-0.3462912E-05)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298462 magnetization       2.8714800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.87538550
  -Hartree energ DENC   =    -27092.33926634
  -exchange      EXHF   =      4808.53001456
  -V(xc)+E(xc)   XCENC  =      1971.02026565
  PAW double counting   =    319221.32722983  -318343.71531565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22452969
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49926804 eV

  energy without entropy =    -2093.49926804  energy(sigma->0) =    -2093.49926804
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.3095: real time      0.3110
    SETDIJ:  cpu time      2.6893: real time      2.6985
    TRIAL :  cpu time    278.0183: real time    279.2283
    CORREC:  cpu time    279.4254: real time    280.6511
    CHARGE:  cpu time      0.1678: real time      0.1685
    --------------------------------------------
      LOOP:  cpu time    560.6239: real time    563.0732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3463932E-05  (-0.1074071E-05)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298511 magnetization       2.8714780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.87538550
  -Hartree energ DENC   =    -27092.33718513
  -exchange      EXHF   =      4808.52974564
  -V(xc)+E(xc)   XCENC  =      1971.02013590
  PAW double counting   =    319221.00598721  -318343.39390154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22638719
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49927150 eV

  energy without entropy =    -2093.49927150  energy(sigma->0) =    -2093.49927150
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3572: real time      0.3587
    SETDIJ:  cpu time      2.6925: real time      2.7013
    TRIAL :  cpu time    277.9582: real time    279.1444
    CORREC:  cpu time    280.8903: real time    282.0902
    CHARGE:  cpu time      0.1688: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time    562.0802: real time    564.4798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1074990E-05  (-0.3550392E-06)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298580 magnetization       2.8714765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.87538550
  -Hartree energ DENC   =    -27092.33726397
  -exchange      EXHF   =      4808.52974459
  -V(xc)+E(xc)   XCENC  =      1971.02013093
  PAW double counting   =    319220.40773580  -318342.79572159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22623193
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49927258 eV

  energy without entropy =    -2093.49927258  energy(sigma->0) =    -2093.49927258
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1826: real time      0.1835
    SETDIJ:  cpu time      2.6904: real time      2.7004
    TRIAL :  cpu time    282.7331: real time    285.4725
    CORREC:  cpu time    279.7574: real time    281.0063
    EDDIAG:  cpu time    285.0363: real time    288.8780
    CHARGE:  cpu time      0.1728: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    850.5843: real time    858.4271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3551449E-06  (-0.1516671E-06)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298613 magnetization       2.8714767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.87538550
  -Hartree energ DENC   =    -27092.33778225
  -exchange      EXHF   =      4808.52985475
  -V(xc)+E(xc)   XCENC  =      1971.02015975
  PAW double counting   =    319220.25665978  -318342.64462292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22582887
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49927293 eV

  energy without entropy =    -2093.49927293  energy(sigma->0) =    -2093.49927293
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9233


 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  -5.0352       2  -5.2474       3  -4.7008       4  -5.3185       5  -5.3591
       6  -5.3620       7  -5.2081       8  -5.3654       9  -5.3324      10  -5.2381
      11  -5.2822      12  -5.3390      13  -5.3469      14  -4.7269      15  -5.3492
      16  -5.3459      17 -70.7503      18 -70.8659      19 -70.9344      20 -70.8031
      21 -70.9007      22 -70.9069      23 -70.9027      24 -70.9330      25 -70.9010
      26 -70.7011      27 -70.8043      28 -70.9162      29 -70.8038      30 -70.9157
      31 -70.8560      32 -82.1261      33 -82.0208      34 -82.0561      35 -82.0579
      36 -82.1774      37 -82.1276      38 -82.1185      39 -82.0802      40 -81.8724
      41 -82.1352      42 -82.1106      43 -82.1401      44 -81.3979      45 -82.1368
      46 -82.1306      47 -82.1702      48 -81.9132      49 -81.4324      50 -82.1043
      51 -82.1248      52 -82.1563      53 -81.9493      54 -82.1448      55 -82.1404
      56 -82.0489      57 -82.1688      58 -81.9822      59 -82.0959      60 -82.0041
      61 -82.1185      62 -82.0702      63 -82.1629      64 -81.1457      65 -81.6017
      66 -81.7558      67 -81.8025      68 -81.7868      69 -81.7444      70 -81.8288
      71 -81.8024      72 -81.7682      73 -81.7889      74 -81.0917      75 -81.8097
      76 -81.7896      77 -81.7671      78 -81.6443      79 -81.7985      80 -63.3463
      81 -63.5732      82 -63.5657      83 -63.5842      84 -62.2062      85 -63.5669
      86 -63.5312      87 -63.5946      88 -63.5806      89 -63.4625      90 -63.5322
      91 -63.4112      92 -63.5935      93 -63.5648      94 -63.4968      95 -63.5001
      96 -64.0255      97 -64.0630      98 -64.3408      99 -64.3943     100 -64.3945
     101 -64.3115     102 -64.4095     103 -64.4175     104 -64.3404     105 -64.4000
     106 -64.0844     107 -64.3978     108 -64.3275     109 -64.3546     110 -64.3125
     111 -64.4161     112 -63.3676     113 -62.2037     114 -63.4779     115 -63.4521
     116 -63.4987     117 -63.3848     118 -63.4744     119 -63.4986     120 -63.4359
     121 -63.5142     122 -63.3746     123 -63.3880     124 -63.3408     125 -63.4623
     126 -63.3619     127 -63.4969     128 -64.0168     129 -64.1516     130 -64.2686
     131 -64.2315     132 -64.2632     133 -64.2233     134 -64.3147     135 -64.2900
     136 -64.2711     137 -64.2846     138 -63.9286     139 -64.3081     140 -64.2647
     141 -64.2897     142 -63.9222     143 -64.2740     144 -62.0241     145 -63.0982
     146 -63.1734     147 -63.2915     148 -63.2294     149 -63.2200     150 -63.2664
     151 -63.2712     152 -63.2591     153 -63.2428     154 -62.9262     155 -63.2511
     156 -63.2473     157 -63.1584     158 -63.1968     159 -63.2183     160 -64.2105
     161 -64.0136     162 -64.2062     163 -64.2037     164 -64.3119     165 -64.2270
     166 -64.2649     167 -64.2693     168 -64.1224     169 -64.2965     170 -64.1961
     171 -64.2777     172 -63.9659     173 -64.2524     174 -64.2476     175 -64.3190
     176 -63.1974     177 -63.2537     178 -61.9116     179 -63.2649     180 -63.2446
     181 -63.2455     182 -63.1383     183 -63.2511     184 -62.9651     185 -63.1405
     186 -63.2335     187 -63.2654     188 -63.2243     189 -63.1559     190 -63.2620
     191 -63.2049     192 -64.2559     193 -64.3889     194 -64.1958     195 -64.3259
     196 -64.3075     197 -64.3665     198 -64.2926     199 -64.3721     200 -64.3098
     201 -64.0541     202 -64.3635     203 -64.3403     204 -64.3567     205 -63.9961
     206 -64.3783     207 -64.3639     208 -36.5496



 E-fermi :   2.3209     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2959727172

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7820      1.00000
      3     -23.7382      1.00000
      4     -23.6812      1.00000
      5     -23.6708      1.00000
      6     -23.6446      1.00000
      7     -23.5526      1.00000
      8     -23.5015      1.00000
      9     -23.4011      1.00000
     10     -23.3694      1.00000
     11     -23.3399      1.00000
     12     -23.3125      1.00000
     13     -23.2932      1.00000
     14     -23.2597      1.00000
     15     -23.2326      1.00000
     16     -23.2155      1.00000
     17     -23.1044      1.00000
     18     -23.0721      1.00000
     19     -23.0508      1.00000
     20     -23.0373      1.00000
     21     -23.0274      1.00000
     22     -23.0093      1.00000
     23     -23.0006      1.00000
     24     -22.9740      1.00000
     25     -22.9217      1.00000
     26     -22.8887      1.00000
     27     -22.8767      1.00000
     28     -22.8697      1.00000
     29     -22.6588      1.00000
     30     -22.6078      1.00000
     31     -22.5789      1.00000
     32     -22.5185      1.00000
     33     -22.4804      1.00000
     34     -22.4269      1.00000
     35     -22.4089      1.00000
     36     -22.3730      1.00000
     37     -22.3614      1.00000
     38     -22.3303      1.00000
     39     -22.3050      1.00000
     40     -22.2953      1.00000
     41     -22.2835      1.00000
     42     -22.2715      1.00000
     43     -22.2318      1.00000
     44     -22.1959      1.00000
     45     -21.9339      1.00000
     46     -21.9301      1.00000
     47     -21.9294      1.00000
     48     -21.9193      1.00000
     49     -21.9134      1.00000
     50     -21.9119      1.00000
     51     -21.8965      1.00000
     52     -21.8949      1.00000
     53     -21.8930      1.00000
     54     -21.8926      1.00000
     55     -21.8728      1.00000
     56     -21.8705      1.00000
     57     -21.8511      1.00000
     58     -21.8177      1.00000
     59     -21.7748      1.00000
     60     -21.7593      1.00000
     61     -21.7383      1.00000
     62     -21.7261      1.00000
     63     -21.7073      1.00000
     64     -21.6899      1.00000
     65     -21.6305      1.00000
     66     -21.5861      1.00000
     67     -21.5685      1.00000
     68     -21.5599      1.00000
     69     -21.5440      1.00000
     70     -21.4862      1.00000
     71     -21.4710      1.00000
     72     -21.4649      1.00000
     73     -21.4549      1.00000
     74     -21.4423      1.00000
     75     -21.4311      1.00000
     76     -21.4109      1.00000
     77     -21.3843      1.00000
     78     -21.3696      1.00000
     79     -21.3497      1.00000
     80     -21.3058      1.00000
     81     -21.2553      1.00000
     82     -21.2170      1.00000
     83     -21.1931      1.00000
     84     -21.1627      1.00000
     85     -21.1427      1.00000
     86     -21.1386      1.00000
     87     -21.1303      1.00000
     88     -21.1082      1.00000
     89     -21.1039      1.00000
     90     -21.0945      1.00000
     91     -21.0874      1.00000
     92     -21.0768      1.00000
     93     -21.0704      1.00000
     94     -21.0577      1.00000
     95     -21.0492      1.00000
     96     -21.0451      1.00000
     97     -21.0376      1.00000
     98     -21.0259      1.00000
     99     -21.0201      1.00000
    100     -21.0159      1.00000
    101     -21.0080      1.00000
    102     -20.9860      1.00000
    103     -20.9818      1.00000
    104     -20.9800      1.00000
    105     -20.9612      1.00000
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 Fermi energy:         2.3209405398

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7819      1.00000
      3     -23.7381      1.00000
      4     -23.6809      1.00000
      5     -23.6708      1.00000
      6     -23.6446      1.00000
      7     -23.5520      1.00000
      8     -23.5007      1.00000
      9     -23.4011      1.00000
     10     -23.3694      1.00000
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    598       9.0566      0.00000
    599       9.0672      0.00000
    600       9.1301      0.00000
    601       9.1593      0.00000
    602       9.1702      0.00000
    603       9.2011      0.00000
    604       9.2305      0.00000
    605       9.2419      0.00000
    606       9.2531      0.00000
    607       9.2710      0.00000
    608       9.2890      0.00000
    609       9.2972      0.00000
    610       9.3306      0.00000
    611       9.3423      0.00000
    612       9.3585      0.00000
    613       9.3915      0.00000
    614       9.4142      0.00000
    615       9.4231      0.00000
    616       9.4374      0.00000
    617       9.4652      0.00000
    618       9.4792      0.00000
    619       9.4963      0.00000
    620       9.5133      0.00000
    621       9.5610      0.00000
    622       9.5878      0.00000
    623       9.6155      0.00000
    624       9.6295      0.00000
    625       9.6512      0.00000
    626       9.6683      0.00000
    627       9.6758      0.00000
    628       9.6993      0.00000
    629       9.7144      0.00000
    630       9.7370      0.00000
    631       9.7410      0.00000
    632       9.7517      0.00000
    633       9.7643      0.00000
    634       9.7787      0.00000
    635       9.7867      0.00000
    636       9.8036      0.00000
    637       9.8436      0.00000
    638       9.8680      0.00000
    639       9.8809      0.00000
    640       9.9043      0.00000
    641       9.9103      0.00000
    642       9.9481      0.00000
    643       9.9584      0.00000
    644       9.9879      0.00000
    645      10.0193      0.00000
    646      10.0365      0.00000
    647      10.0746      0.00000
    648      10.0812      0.00000
    649      10.1171      0.00000
    650      10.1542      0.00000
    651      10.1774      0.00000
    652      10.1866      0.00000
    653      10.1956      0.00000
    654      10.2072      0.00000
    655      10.2296      0.00000
    656      10.2572      0.00000
    657      10.2923      0.00000
    658      10.2995      0.00000
    659      10.3091      0.00000
    660      10.3164      0.00000
    661      10.3314      0.00000
    662      10.3557      0.00000
    663      10.3758      0.00000
    664      10.3860      0.00000
    665      10.4222      0.00000
    666      10.4536      0.00000
    667      10.4620      0.00000
    668      10.4800      0.00000
    669      10.5124      0.00000
    670      10.5169      0.00000
    671      10.5412      0.00000
    672      10.5459      0.00000
    673      10.5684      0.00000
    674      10.5816      0.00000
    675      10.6020      0.00000
    676      10.6204      0.00000
    677      10.6260      0.00000
    678      10.6570      0.00000
    679      10.6866      0.00000
    680      10.7041      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.213  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.213  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.079
  0.182   2.592  -0.022  -0.182  -0.629   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.132   0.181  -0.103  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.629   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.103  -0.012   0.551  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.079  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.054   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.041   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.208
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.697   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.208
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.264
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.305
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.749   0.000   5.306
  138        1.556   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.284
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.695   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.293
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.293
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.822
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001
   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        0.000  -0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000  -0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.631   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    505.2059: real time    507.3388
    FORNL :  cpu time      0.8051: real time      0.8085
    STRESS:  cpu time      2.4259: real time      2.4365
    FORCOR:  cpu time      0.1950: real time      0.1957
    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  -14575.14541-13304.56260-14593.82922   299.36038  -194.42298   907.59802
  Hartree  8665.75965  9790.91133  8635.66744   187.02085  -162.89529   714.55967
  E(xc)   -3265.50601 -3261.20169 -3264.09474    -1.15374    -0.13447     0.29119
  Local   -9926.32474-12302.60378 -9851.91754  -485.29357   363.54891 -1618.78273
  n-local  -524.31535  -580.48317  -546.44244    14.99774     1.01235    -2.26069
  augment   648.52379   655.88364   648.77385    -3.31208     0.35413    -1.09284
  Kinetic 19640.47012 19656.59866 19643.66530    -6.98505     3.31552    -1.88130
  Fock    -3096.99045 -3093.45558 -3094.36464    -1.11741    -1.45808     1.21907
  -------------------------------------------------------------------------------------
  Total     -36.30802   -41.69282   -25.32162     3.51712     9.32009    -0.34960
  in kB     -19.19390   -22.04052   -13.38604     1.85929     4.92698    -0.18482
  external pressure =      -18.21 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
 -----------------------------------------------------------------------------------------------
   0.123E+01 -.446E+02 0.292E+02   -.151E+01 0.429E+02 -.289E+02   0.203E+00 0.123E+01 -.210E+00
   -.363E+01 -.748E+01 0.955E+01   0.326E+01 0.706E+01 -.949E+01   0.272E+00 0.312E+00 -.447E-01
   -.296E+02 0.479E+02 0.331E+02   0.283E+02 -.464E+02 -.325E+02   0.955E+00 -.117E+01 -.507E+00
   0.120E+01 -.113E+02 0.297E+02   -.150E+01 0.109E+02 -.292E+02   0.215E+00 0.240E+00 -.409E+00
   0.795E+01 -.751E+01 0.341E+02   -.817E+01 0.722E+01 -.336E+02   0.160E+00 0.218E+00 -.433E+00
   0.965E+01 -.278E+01 0.209E+02   -.995E+01 0.247E+01 -.205E+02   0.222E+00 0.231E+00 -.292E+00
   0.188E+02 0.340E+01 0.225E+02   -.190E+02 -.344E+01 -.221E+02   0.143E+00 0.262E-01 -.302E+00
   0.834E+01 -.710E+01 0.298E+02   -.863E+01 0.682E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.684E+01 -.488E+01 -.216E+02   -.634E+01 0.490E+01 0.212E+02   -.364E+00 -.880E-02 0.305E+00
   0.776E+01 0.113E+02 -.311E+02   -.737E+01 -.111E+02 0.304E+02   -.285E+00 -.209E+00 0.527E+00
   -.842E+01 0.211E+02 -.187E+02   0.860E+01 -.205E+02 0.184E+02   -.133E+00 -.438E+00 0.249E+00
   -.455E+00 0.665E+01 -.274E+02   0.802E+00 -.634E+01 0.268E+02   -.257E+00 -.227E+00 0.430E+00
   -.187E+02 -.680E+01 -.169E+02   0.188E+02 0.690E+01 0.166E+02   -.757E-01 -.799E-01 0.177E+00
   -.248E+02 0.205E+02 -.787E+02   0.243E+02 -.198E+02 0.767E+02   0.370E+00 -.558E+00 0.151E+01
   -.266E+01 0.119E+02 -.280E+02   0.295E+01 -.115E+02 0.276E+02   -.215E+00 -.302E+00 0.316E+00
   -.809E+01 -.267E+01 -.252E+02   0.834E+01 0.283E+01 0.246E+02   -.180E+00 -.116E+00 0.420E+00
   -.181E+02 -.723E+00 -.586E+01   0.170E+02 0.106E+01 0.511E+01   0.124E+01 -.344E+00 0.778E+00
   -.135E+02 -.778E+01 -.588E+01   0.128E+02 0.709E+01 0.483E+01   0.721E+00 0.748E+00 0.110E+01
   -.127E+02 -.772E+01 -.676E+01   0.119E+02 0.697E+01 0.607E+01   0.857E+00 0.824E+00 0.716E+00
   -.761E+01 -.884E+01 -.385E+01   0.757E+01 0.796E+01 0.333E+01   0.351E-01 0.944E+00 0.535E+00
   -.982E+01 -.680E+01 -.848E+01   0.918E+01 0.625E+01 0.753E+01   0.673E+00 0.594E+00 0.997E+00
   -.102E+02 -.561E+01 -.412E+01   0.943E+01 0.488E+01 0.334E+01   0.764E+00 0.791E+00 0.809E+00
   -.120E+02 -.590E+01 -.432E+01   0.112E+02 0.523E+01 0.364E+01   0.862E+00 0.727E+00 0.707E+00
   0.128E+02 0.840E+01 0.574E+01   -.120E+02 -.767E+01 -.483E+01   -.789E+00 -.794E+00 -.955E+00
   0.128E+02 0.476E+01 0.637E+01   -.120E+02 -.417E+01 -.567E+01   -.820E+00 -.643E+00 -.728E+00
   0.121E+02 0.450E+01 0.619E+01   -.112E+02 -.401E+01 -.535E+01   -.863E+00 -.532E+00 -.869E+00
   0.127E+02 0.926E+01 0.547E+01   -.119E+02 -.841E+01 -.475E+01   -.868E+00 -.921E+00 -.744E+00
   0.121E+02 0.835E+01 0.359E+01   -.113E+02 -.768E+01 -.295E+01   -.912E+00 -.729E+00 -.667E+00
   0.105E+02 0.275E+01 0.435E+01   -.972E+01 -.218E+01 -.363E+01   -.858E+00 -.619E+00 -.748E+00
   0.142E+02 0.634E+01 0.656E+01   -.132E+02 -.570E+01 -.575E+01   -.992E+00 -.694E+00 -.833E+00
   0.130E+02 0.764E+01 0.338E+01   -.122E+02 -.711E+01 -.279E+01   -.868E+00 -.579E+00 -.608E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.143E+02 0.204E+02   -.200E+01 0.157E+00 0.141E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.201E+01 0.224E+00 0.300E+00
   -.223E+02 -.123E+02 -.143E+02   0.240E+02 0.127E+02 0.143E+02   -.170E+01 -.445E+00 0.428E-01
   -.218E+02 -.791E+01 -.230E+02   0.241E+02 0.810E+01 0.224E+02   -.227E+01 -.182E+00 0.608E+00
   -.189E+02 -.997E+01 -.184E+02   0.210E+02 0.102E+02 0.177E+02   -.206E+01 -.234E+00 0.729E+00
   -.152E+02 -.139E+02 -.161E+02   0.174E+02 0.141E+02 0.155E+02   -.211E+01 -.183E+00 0.611E+00
   -.171E+02 -.138E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.438E+00 0.558E+00
   -.156E+02 -.109E+02 -.169E+02   0.178E+02 0.112E+02 0.163E+02   -.216E+01 -.379E+00 0.616E+00
   0.191E+02 0.904E+01 0.201E+02   -.213E+02 -.982E+01 -.196E+02   0.212E+01 0.775E+00 -.587E+00
   0.222E+02 0.125E+02 0.195E+02   -.242E+02 -.128E+02 -.184E+02   0.190E+01 0.261E+00 -.114E+01
   0.173E+02 0.152E+02 0.197E+02   -.194E+02 -.152E+02 -.192E+02   0.202E+01 -.546E-01 -.447E+00
   0.199E+02 0.132E+02 0.171E+02   -.219E+02 -.135E+02 -.167E+02   0.193E+01 0.268E+00 -.414E+00
   0.408E+00 0.388E+01 0.216E+02   -.638E+01 -.674E+01 -.200E+02   0.587E+01 0.283E+01 -.158E+01
   0.192E+02 0.103E+02 0.168E+02   -.212E+02 -.106E+02 -.163E+02   0.201E+01 0.287E+00 -.488E+00
   0.207E+02 0.119E+02 0.203E+02   -.229E+02 -.122E+02 -.196E+02   0.218E+01 0.268E+00 -.615E+00
   0.184E+02 0.120E+02 0.171E+02   -.205E+02 -.124E+02 -.166E+02   0.205E+01 0.335E+00 -.594E+00
   -.704E+01 0.222E+01 -.222E+02   0.972E+01 -.327E+01 0.207E+02   -.265E+01 0.105E+01 0.148E+01
   0.620E+01 0.331E+01 -.331E+02   0.481E+00 -.420E+01 0.289E+02   -.659E+01 0.888E+00 0.408E+01
   -.107E+02 0.122E+02 -.239E+02   0.130E+02 -.119E+02 0.217E+02   -.223E+01 -.282E+00 0.225E+01
   -.121E+02 0.666E+01 -.265E+02   0.143E+02 -.648E+01 0.238E+02   -.218E+01 -.173E+00 0.265E+01
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   0.777E+02 0.438E+02 -.762E+02   -.915E+02 -.497E+02 0.905E+02   0.112E+02 0.480E+01 -.115E+02
   0.755E+02 0.464E+02 -.646E+02   -.879E+02 -.522E+02 0.773E+02   0.100E+02 0.474E+01 -.102E+02
   0.717E+02 0.532E+02 -.730E+02   -.852E+02 -.601E+02 0.864E+02   0.110E+02 0.554E+01 -.109E+02
   0.692E+02 0.503E+02 -.726E+02   -.828E+02 -.575E+02 0.861E+02   0.110E+02 0.586E+01 -.110E+02
   0.767E+02 0.459E+02 -.770E+02   -.907E+02 -.528E+02 0.908E+02   0.113E+02 0.555E+01 -.111E+02
   0.611E+02 0.403E+02 -.769E+02   -.760E+02 -.458E+02 0.885E+02   0.121E+02 0.444E+01 -.937E+01
   0.755E+02 0.502E+02 -.744E+02   -.894E+02 -.568E+02 0.881E+02   0.112E+02 0.529E+01 -.111E+02
   0.768E+02 0.475E+02 -.738E+02   -.907E+02 -.542E+02 0.873E+02   0.113E+02 0.544E+01 -.109E+02
   -.189E+02 -.276E+02 -.550E+01   0.187E+02 0.269E+02 0.502E+01   0.220E+00 0.571E+00 0.462E+00
 -----------------------------------------------------------------------------------------------
   0.385E+01 -.871E+00 0.102E+02   0.913E-12 -.323E-12 0.309E-12   -.378E+01 0.102E+01 -.933E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58295      2.55471      4.98846        -0.000514     -0.001034     -0.000024
      1.61269     -1.00630     11.85983        -0.001008      0.000330      0.000714
      1.73449     10.31098      4.94763         0.004071     -0.002369     -0.001579
     -0.18913      6.50399     11.88811        -0.001867      0.000325      0.000808
     10.92718      2.63248      4.98479        -0.000245     -0.000157      0.000047
      8.94455     -1.00793     11.83944        -0.000739     -0.001300     -0.000530
      9.20554     10.17975      4.97513         0.000672     -0.001527      0.000205
      7.14925      6.51021     11.84899        -0.000660     -0.000498     -0.000657
     -0.00717      1.19861      1.91461        -0.001042      0.000393     -0.000081
     -1.96955     -2.42404      8.76403         0.003441      0.001492     -0.001365
     -1.87030      8.75772      1.90669        -0.000421      0.000311      0.000199
     -3.84817      5.09314      8.78232         0.000878      0.000852     -0.000958
      7.17946      1.17003      1.96768        -0.001711     -0.001513      0.001873
      5.27057     -2.36929      8.65003         0.000307      0.000242     -0.000949
      5.45777      8.74587      1.91088        -0.000282     -0.000458     -0.000578
      3.45519      5.07095      8.77200        -0.000502      0.000279      0.000018
      1.86721     -5.26426     12.33395         0.000696      0.001043      0.000604
      2.02798      5.95101      5.47550         0.000667      0.001130      0.000444
      0.05159      2.30280     12.33796        -0.001575      0.002392     -0.000177
     11.23413     -1.60887      5.46013         0.001838     -0.001397     -0.001993
      9.16883     -5.23997     12.33131        -0.001358     -0.000715      0.001127
      9.35885      5.93351      5.45959        -0.000696     -0.000242      0.000078
      7.38196      2.27944     12.34592        -0.000419     -0.001948      0.001147
     -0.29596      5.45239      1.41848        -0.002259      0.000240     -0.001031
     -2.27670      1.82485      8.29024         0.000042      0.000950      0.000060
     -2.12389     12.94579      1.40319        -0.001151     -0.000429      0.002804
     -4.09703      9.27230      8.30417        -0.000100     -0.001639     -0.000715
      7.01392      5.44042      1.42996        -0.001412      0.000261      0.002605
      5.03279      1.78100      8.31347         0.001668     -0.001020      0.000181
      5.23240     12.95884      1.42126         0.000096     -0.001077      0.000416
      3.21783      9.34851      8.27731        -0.000650     -0.000392     -0.001139
      3.82530      5.41366      1.14995         0.001511      0.001867      0.001470
      1.82390      1.75821      8.09142        -0.002696      0.002823     -0.005578
      2.01803     12.91803      1.19271        -0.002818      0.000485     -0.001189
      0.00739      9.31329      8.00959         0.002185     -0.000224      0.000704
     11.15753      5.38922      1.17274         0.001284      0.003860     -0.001809
      9.19577      1.74282      8.06409         0.006026      0.001308     -0.002881
      9.34813     12.92153      1.15152        -0.001024     -0.000328     -0.001571
      7.36315      9.24211      8.06449        -0.000475     -0.002018      0.001591
     -0.23099     -1.52252      5.71424         0.000968      0.002376      0.001108
     -2.28680     -5.15916     12.54370        -0.000815      0.000352     -0.000714
     -2.10249      5.97827      5.70630         0.000426      0.001724     -0.002442
     -4.07252      2.34245     12.58145        -0.001533     -0.000066     -0.003170
      7.13390     -1.56385      5.72887         0.008099      0.002319     -0.000105
      5.04696     -5.19697     12.60487        -0.000627     -0.000508     -0.001369
      5.22046      5.99062      5.71910         0.002356     -0.000902      0.002218
      3.24675      2.34150     12.58322         0.001042      0.002533      0.002106
      3.76795      2.44903      1.01820        -0.002083      0.002503      0.001784
      1.76288     -1.20570      8.07498        -0.002787      0.000416      0.000748
      1.97733      9.93720      1.07731        -0.002852     -0.000027      0.000556
     -0.03513      6.32117      7.95911        -0.001184      0.001953     -0.000216
     11.10665      2.40103      1.08328         0.003704     -0.001517      0.002499
      9.23249     -1.24036      7.97324         0.002293     -0.002649     -0.002476
      9.29581      9.93245      1.07286         0.003362     -0.000163     -0.006618
      7.31347      6.26584      7.95699         0.001545     -0.000567     -0.001269
     -0.22613      1.45810      5.81157        -0.001718      0.002679      0.005315
     -2.22714     -2.18359     12.66428        -0.001622     -0.000696      0.001840
     -2.07960      8.95854      5.78038         0.005861      0.000333     -0.002976
     -4.02647      5.30864     12.69288         0.001303     -0.001018      0.000847
      7.08845      1.43406      5.82666         0.002363     -0.001758     -0.000081
      5.09813     -2.20920     12.69505        -0.002237     -0.000309      0.002845
      5.28664      8.97939      5.80370        -0.000174     -0.000153     -0.000595
      3.28672      5.32930     12.66600        -0.000999      0.000514     -0.001207
      3.60716     -0.16188      2.70848        -0.004628     -0.000321      0.000250
      1.60257     -3.84289      9.63140         0.001205      0.002003      0.000555
      1.83249      7.32694      2.73985        -0.002645     -0.002171     -0.002693
     -0.15398      3.71487      9.62463        -0.002448      0.002000     -0.001014
     10.96165     -0.20682      2.74741        -0.001865      0.001424      0.000937
      8.98127     -3.85112      9.62160        -0.001428     -0.001072     -0.000241
      9.15558      7.31625      2.74140        -0.002434     -0.001751     -0.002242
      7.16825      3.65078      9.62477         0.002819     -0.001182      0.003566
     -0.09271      4.06637      4.14371        -0.000474      0.001211     -0.001492
     -2.08025      0.43104     11.00587         0.000081      0.001817     -0.001779
     -1.90921     11.52766      4.09690         0.004402      0.003728     -0.000043
     -3.88257      7.91838     11.02186         0.002631     -0.001236      0.001222
      7.21520      4.05701      4.15463        -0.000350     -0.001411      0.000563
      5.25340      0.40409     11.03501        -0.001021     -0.000626      0.002627
      5.53759     11.58096      4.12202         0.003043     -0.001043     -0.000283
      3.43686      7.93755     10.99849         0.000747     -0.000395     -0.001561
     -1.75467     -1.98280      5.83847         0.003129     -0.001721     -0.004468
     -3.80699     -5.62087     12.68278         0.000256      0.000858     -0.000744
     -3.62890      5.53264      5.84457         0.001300      0.000903     -0.000217
     -5.59903      1.90352     12.72457         0.001396     -0.001646      0.000046
      5.70106     -2.16251      5.92330        -0.005612     -0.001069     -0.001892
      3.52659     -5.66193     12.74184         0.001393     -0.000303      0.000783
      3.69294      5.55983      5.86670        -0.000422     -0.000372      0.002116
      1.71883      1.90179     12.71198        -0.000556      0.001627     -0.000427
      5.35518      5.85121      1.02545        -0.003486     -0.000815      0.000933
      3.36131      2.16243      7.95830        -0.000007      0.001243      0.001486
      3.55558     13.33525      1.05798         0.000262     -0.000202      0.000871
      1.54581      9.71743      7.89853         0.001257      0.001104     -0.001288
     12.68373      5.83328      1.03725        -0.000460     -0.000884     -0.000080
     10.70747      2.23864      7.91513        -0.001580     -0.000973      0.000628
     10.86844     13.37184      0.99134        -0.000601     -0.000233      0.001724
      8.89053      9.67337      7.92678         0.000774      0.000023      0.000145
      3.90594      1.37721      2.20115        -0.000787      0.002121     -0.001374
      1.71216     -2.23858      9.33656        -0.001006      0.000224      0.000492
      2.10036      8.88903      2.30932        -0.001060      0.000103      0.000795
      0.08088      5.29294      9.21724        -0.000423      0.001289     -0.001580
     11.22770      1.36360      2.32863        -0.001522      0.000177     -0.000460
      9.31540     -2.29316      9.21206         0.001607     -0.003537      0.000332
      9.41139      8.88274      2.30835         0.000328     -0.000021     -0.000094
      7.44876      5.21214      9.18711         0.000870     -0.002415      0.000512
     -0.33958      2.49826      4.56556        -0.001003      0.000959     -0.001537
     -2.35122     -1.13295     11.43208         0.000981     -0.000782      0.000521
     -2.30587      9.97196      4.53449         0.000150      0.000763      0.002486
     -4.17310      6.36347     11.46554        -0.001410     -0.000358      0.000531
      6.97277      2.49191      4.59106        -0.000053     -0.000174      0.001013
      4.97037     -1.15585     11.46658        -0.004696     -0.000429      0.001461
      5.21385     10.02568      4.56216         0.001478     -0.000663      0.000122
      3.17152      6.36579     11.41772        -0.002423      0.000858     -0.000423
      5.02834      2.39773      0.06180        -0.001558     -0.000498      0.000907
      3.10783     -1.32825      7.29790         0.000958     -0.002274     -0.001577
      3.23966      9.86595      0.11546         0.001240      0.001745      0.000231
      1.22852      6.22608      7.00264         0.000848      0.000863     -0.002013
     12.36079      2.31552      0.11338        -0.000486     -0.001326      0.000991
     10.49800     -1.34249      7.01930         0.000697     -0.003633     -0.001151
     10.55243      9.84274      0.11026        -0.001334     -0.001227      0.002307
      8.56757      6.19697      6.98791         0.001286     -0.000909      0.000638
     -1.49997      1.55090      6.75738         0.002498      0.001963     -0.002866
     -3.47502     -2.11031     13.64298        -0.000210      0.001438     -0.001680
     -3.31496      8.99380      6.77878        -0.003134      0.000253      0.003834
     -5.29499      5.34221     13.63954        -0.000067     -0.000856     -0.001395
      5.83586      1.54293      6.79174        -0.001817     -0.000528      0.001884
      3.84934     -2.12821     13.66919         0.001408     -0.001514      0.000292
      4.02405      9.06849      6.75792         0.001003     -0.001165      0.000322
      2.02580      5.41714     13.62588        -0.001124     -0.000829     -0.000820
      4.85552     -1.05839      2.12138        -0.000512     -0.000515      0.000905
      2.84380     -4.63993      8.92810        -0.000521      0.002199      0.001193
      3.05784      6.46456      2.09464        -0.000680     -0.002014     -0.001606
      1.09224      2.88061      8.99353         0.000577      0.000064      0.001664
     12.18671     -1.07027      2.10737        -0.000772     -0.001168     -0.000374
     10.19768     -4.75734      9.02391        -0.000832     -0.003949      0.001817
     10.38145      6.44160      2.11289        -0.001563     -0.001512      0.001291
      8.39367      2.76306      9.01725        -0.000792     -0.002834      0.004265
     -1.33530      4.91921      4.76714         0.000499      0.002100     -0.001533
     -3.31561      1.29096     11.62936         0.000774      0.000221     -0.001608
     -3.06852     12.47168      4.76740         0.009806      0.005998      0.001601
     -5.10181      8.82596     11.61223         0.000289      0.000620     -0.001732
      5.99037      4.93467      4.77854        -0.000543      0.000292      0.001038
      4.02872      1.29128     11.64916        -0.001149      0.000143      0.000006
      7.99893     -2.49280      4.73212         0.002436     -0.000244      0.000253
      2.21837      8.80131     11.64906        -0.001434      0.002037     -0.001111
      3.63858     -0.05276      4.27530        -0.001998     -0.001582      0.000580
      1.74889     -3.95063     11.21744         0.000080     -0.000552      0.000272
      1.92135      7.26464      4.33404         0.000483      0.001137      0.001878
     -0.07354      3.64464     11.22398         0.000901      0.001422      0.001359
     11.05640     -0.27074      4.34449        -0.000130     -0.000891     -0.001413
      9.03434     -3.89962     11.22317        -0.002925     -0.000146      0.001120
      9.24913      7.26712      4.33850        -0.002924     -0.000499      0.001054
      7.25099      3.61025     11.22367        -0.000626     -0.000481      0.000029
     -0.17271      4.12302      2.54416         0.000557     -0.000068     -0.001551
     -2.15748      0.49103      9.40958         0.002551     -0.000269      0.000928
     -2.09718     11.59253      2.49718        -0.000638      0.001307     -0.000208
     -3.96064      7.93707      9.42289         0.000818     -0.000435     -0.001890
      7.11815      4.10854      2.55561        -0.000774      0.000213      0.000614
      5.18737      0.46116      9.44072        -0.001362     -0.000640      0.000068
      5.43626     11.61385      2.51925        -0.000101     -0.001010     -0.001184
      3.34199      8.00979      9.40333         0.000476     -0.000313     -0.000062
      3.65487      3.90940      1.72916        -0.000579      0.002125     -0.001094
      1.57588      0.28867      8.73133         0.001973      0.002368     -0.000020
      1.86141     11.40433      1.76416        -0.002418     -0.000058      0.000580
     -0.16886      7.80571      8.61153        -0.000489      0.002196      0.000176
     11.00266      3.87955      1.75842        -0.000683     -0.001166     -0.000404
      9.12868      0.23364      8.66284         0.002492     -0.002388      0.000371
      9.19309     11.41252      1.73714        -0.001011      0.000821     -0.000802
      7.20560      7.73182      8.65139         0.002744     -0.001456     -0.000305
     -0.11173     -0.00846      5.12465         0.000180      0.003262     -0.000187
     -2.13817     -3.64831     11.95827        -0.001315      0.000705      0.000200
     -1.94272      7.47806      5.10855         0.000231      0.001556     -0.001980
     -3.89679      3.84551     11.98802        -0.000381      0.000189      0.001117
      7.19227     -0.03196      5.14734        -0.001309     -0.000973      0.000550
      5.19522     -3.68680     12.02413        -0.003104      0.000201      0.001069
      5.38628      7.49772      5.13040         0.000850     -0.002086     -0.000416
      3.39974      3.85024     11.99553        -0.000429      0.001047     -0.001059
      1.30433      4.54359      4.74377         0.002204      0.002134     -0.002100
     -0.67929      0.89928     11.60720         0.000391      0.001329      0.002350
     -0.46158     11.84852      4.59869         0.005628     -0.002534     -0.003578
     -2.47061      8.35823     11.62135         0.001189     -0.000183      0.000344
      8.62817      4.53067      4.72669         0.000458     -0.000471      0.000403
      6.66413      0.85994     11.62948        -0.001857     -0.001990      0.001125
      6.96789     11.99699      4.70420         0.002577     -0.001959     -0.001780
      4.84861      8.38971     11.59063        -0.000512     -0.000014      0.000436
      2.22327     -0.66863      2.07366        -0.001566      0.000165     -0.002226
      0.20742     -4.36118      9.05333        -0.000042     -0.000751      0.000472
      0.42330      6.86263      2.14892         0.001073      0.001901      0.002070
     -1.55168      3.23080      9.02688         0.001446      0.001112      0.000813
      9.55373     -0.66542      2.15311        -0.001561     -0.001309     -0.000434
      7.57384     -4.29205      9.01315         0.000523     -0.000504     -0.000042
      7.74464      6.84649      2.16320        -0.000750      0.001602      0.000039
      5.75498      3.19957      9.04204        -0.000623     -0.000097     -0.000359
      1.15501      1.77850      6.60460        -0.000376      0.003624      0.000619
     -0.82212     -1.87068     13.42378         0.000428     -0.001500      0.001130
     -0.67776      9.30088      6.53092        -0.000655      0.000799     -0.000888
     -2.63026      5.62981     13.46303         0.000137      0.000851      0.002009
      8.49518      1.74324      6.59481         0.000357     -0.001433      0.002247
      6.50516     -1.89864     13.45279        -0.001295      0.000584      0.000161
      6.68155      9.26805      6.58850        -0.000913     -0.000620      0.002583
      4.68161      5.64380     13.43656        -0.001691      0.000451     -0.001326
      2.36028      2.15095      0.26068        -0.001406      0.000647     -0.001221
      0.41383     -1.51345      7.20370        -0.001554      0.002250      0.002382
      0.58424      9.62012      0.29912         0.001639     -0.001224     -0.000004
     -1.42339      5.96789      7.18672        -0.000348      0.002001     -0.000394
      9.70610      2.08503      0.32180        -0.001253     -0.000742     -0.000553
      7.85973     -1.52090      7.18898         0.001408     -0.002298     -0.000714
      7.89349      9.62409      0.30631        -0.000161     -0.000478     -0.000692
      5.91031      5.96097      7.19575        -0.000987     -0.000409      0.000564
      3.84903     -1.56454      5.49507         0.001000     -0.001710     -0.000504
 -----------------------------------------------------------------------------------
    total drift:                                0.073611      0.030909      0.068132


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49927293 eV

  energy  without entropy=    -2093.49927293  energy(sigma->0) =    -2093.49927293

 d Force = 0.5711331E-04[-0.115E-06, 0.114E-03]  d Energy = 0.5723131E-04-0.118E-06
 d Force = 0.5326204E-01[ 0.530E-01, 0.535E-01]  d Ewald  = 0.5326182E-01 0.214E-06


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


    POTLOK:  cpu time      2.8684: real time      2.9178


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.859E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2045
 eigenvalue spectrum of G is  0.2045


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


    WAVPRE:  cpu time      0.0201: real time      0.0468
    FEWALD:  cpu time      0.0120: real time      0.0123

 real space projection operators:
  total allocation   :      20738.04 KBytes
  max/ min on nodes  :       1244.00        469.10

    ORTHCH:  cpu time      0.5755: real time      0.5780
    POTLOK:  cpu time      2.8744: real time      2.8851
    EDDIAG:  cpu time    275.3608: real time    276.5702
    CHARGE:  cpu time      0.1728: real time      0.1736
 writing wavefunctions
     LOOP+:  cpu time   5023.7431: real time   5056.4170


--------------------------------------- Ionic step        8  -------------------------------------------




--------------------------------------- Iteration      8(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1769: real time      0.1778
    SETDIJ:  cpu time      2.6842: real time      2.6960
    TRIAL :  cpu time    277.3493: real time    278.7768
    CORREC:  cpu time    279.3980: real time    280.6556
    CHARGE:  cpu time      0.1674: real time      0.1682
    --------------------------------------------
      LOOP:  cpu time    559.7887: real time    562.4880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1370525E-02  (-0.1122857E-02)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3296115 magnetization       2.8714646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.89888455
  -Hartree energ DENC   =    -27092.32266921
  -exchange      EXHF   =      4808.52840854
  -V(xc)+E(xc)   XCENC  =      1971.01956624
  PAW double counting   =    319219.57931774  -318341.96698193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21437798
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49790205 eV

  energy without entropy =    -2093.49790205  energy(sigma->0) =    -2093.49790205
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.5680: real time      4.5871
    SETDIJ:  cpu time      2.9445: real time      2.9567
    TRIAL :  cpu time    338.1902: real time    343.1268
    CORREC:  cpu time    269.5369: real time    270.7121
    CHARGE:  cpu time      0.1635: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time    615.4163: real time    621.5613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1122919E-02  (-0.2124440E-03)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3297462 magnetization       2.8714333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.89888455
  -Hartree energ DENC   =    -27092.29770481
  -exchange      EXHF   =      4808.52557327
  -V(xc)+E(xc)   XCENC  =      1971.01833252
  PAW double counting   =    319218.03872845  -318340.42638749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.23640146
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49902497 eV

  energy without entropy =    -2093.49902497  energy(sigma->0) =    -2093.49902497
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1837: real time      0.1844
    SETDIJ:  cpu time      2.6922: real time      2.7008
    TRIAL :  cpu time    267.1023: real time    268.2474
    CORREC:  cpu time    269.6449: real time    270.8155
    CHARGE:  cpu time      0.1652: real time      0.1660
    --------------------------------------------
      LOOP:  cpu time    539.7894: real time    542.1264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2124430E-03  (-0.4190444E-04)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298068 magnetization       2.8714551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.89888455
  -Hartree energ DENC   =    -27092.32359921
  -exchange      EXHF   =      4808.52859534
  -V(xc)+E(xc)   XCENC  =      1971.01972327
  PAW double counting   =    319219.05435984  -318341.44146745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21568374
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49923741 eV

  energy without entropy =    -2093.49923741  energy(sigma->0) =    -2093.49923741
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1811: real time      0.1819
    SETDIJ:  cpu time      2.6911: real time      2.6996
    TRIAL :  cpu time    269.8518: real time    271.1385
    CORREC:  cpu time    273.9390: real time    275.1526
    CHARGE:  cpu time      0.1646: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time    546.8287: real time    549.3500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4189249E-04  (-0.9902357E-05)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3297822 magnetization       2.8714631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.89888455
  -Hartree energ DENC   =    -27092.31310002
  -exchange      EXHF   =      4808.52803875
  -V(xc)+E(xc)   XCENC  =      1971.01948050
  PAW double counting   =    319219.46774293  -318341.85557400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22470201
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49927931 eV

  energy without entropy =    -2093.49927931  energy(sigma->0) =    -2093.49927931
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1809: real time      0.1816
    SETDIJ:  cpu time      2.6853: real time      2.6939
    TRIAL :  cpu time    269.4619: real time    270.6916
    CORREC:  cpu time    271.2959: real time    272.5591
    CHARGE:  cpu time      0.1648: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time    543.7898: real time    546.3045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9905440E-05  (-0.2892361E-05)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3297649 magnetization       2.8714632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.89888455
  -Hartree energ DENC   =    -27092.31311265
  -exchange      EXHF   =      4808.52795760
  -V(xc)+E(xc)   XCENC  =      1971.01944482
  PAW double counting   =    319219.18943978  -318341.57727904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22457427
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49928921 eV

  energy without entropy =    -2093.49928921  energy(sigma->0) =    -2093.49928921
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1813: real time      0.1820
    SETDIJ:  cpu time      2.6855: real time      2.6937
    TRIAL :  cpu time    351.2647: real time    359.7646
    CORREC:  cpu time    352.7827: real time    365.2625
    CHARGE:  cpu time      1.5576: real time      1.5641
    --------------------------------------------
      LOOP:  cpu time    708.4830: real time    729.4791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2895297E-05  (-0.8398842E-06)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3297713 magnetization       2.8714628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.89888455
  -Hartree energ DENC   =    -27092.31484350
  -exchange      EXHF   =      4808.52797348
  -V(xc)+E(xc)   XCENC  =      1971.01945363
  PAW double counting   =    319218.85729196  -318341.24506246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22293976
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49929211 eV

  energy without entropy =    -2093.49929211  energy(sigma->0) =    -2093.49929211
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2275: real time      0.2285
    SETDIJ:  cpu time      2.6862: real time      2.6958
    TRIAL :  cpu time    275.6017: real time    276.8365
    CORREC:  cpu time    276.6100: real time    277.8429
    EDDIAG:  cpu time    272.9410: real time    274.1645
    CHARGE:  cpu time      0.1726: real time      0.1734
    --------------------------------------------
      LOOP:  cpu time    828.2908: real time    831.9946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8404040E-06  (-0.3319722E-06)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3297758 magnetization       2.8714634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.89888455
  -Hartree energ DENC   =    -27092.31493015
  -exchange      EXHF   =      4808.52804515
  -V(xc)+E(xc)   XCENC  =      1971.01945540
  PAW double counting   =    319218.87528856  -318341.26311875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22280044
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49929295 eV

  energy without entropy =    -2093.49929295  energy(sigma->0) =    -2093.49929295
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9343


 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  -5.0356       2  -5.2466       3  -4.7006       4  -5.3181       5  -5.3603
       6  -5.3627       7  -5.2075       8  -5.3654       9  -5.3326      10  -5.2380
      11  -5.2833      12  -5.3394      13  -5.3465      14  -4.7267      15  -5.3488
      16  -5.3453      17 -70.7493      18 -70.8654      19 -70.9329      20 -70.8042
      21 -70.9009      22 -70.9072      23 -70.9044      24 -70.9345      25 -70.9033
      26 -70.7014      27 -70.8014      28 -70.9167      29 -70.8025      30 -70.9146
      31 -70.8560      32 -82.1254      33 -82.0201      34 -82.0550      35 -82.0590
      36 -82.1786      37 -82.1283      38 -82.1182      39 -82.0795      40 -81.8730
      41 -82.1344      42 -82.1110      43 -82.1412      44 -81.3989      45 -82.1361
      46 -82.1299      47 -82.1692      48 -81.9129      49 -81.4327      50 -82.1037
      51 -82.1253      52 -82.1571      53 -81.9504      54 -82.1443      55 -82.1405
      56 -82.0490      57 -82.1684      58 -81.9826      59 -82.0957      60 -82.0050
      61 -82.1174      62 -82.0703      63 -82.1626      64 -81.1458      65 -81.6003
      66 -81.7563      67 -81.8024      68 -81.7873      69 -81.7445      70 -81.8286
      71 -81.8021      72 -81.7692      73 -81.7891      74 -81.0926      75 -81.8093
      76 -81.7903      77 -81.7668      78 -81.6443      79 -81.7984      80 -63.3472
      81 -63.5730      82 -63.5659      83 -63.5857      84 -62.2054      85 -63.5664
      86 -63.5305      87 -63.5927      88 -63.5810      89 -63.4611      90 -63.5306
      91 -63.4120      92 -63.5958      93 -63.5675      94 -63.4968      95 -63.4984
      96 -64.0251      97 -64.0628      98 -64.3404      99 -64.3946     100 -64.3964
     101 -64.3119     102 -64.4082     103 -64.4169     104 -64.3402     105 -64.3989
     106 -64.0844     107 -64.3973     108 -64.3283     109 -64.3537     110 -64.3129
     111 -64.4160     112 -63.3661     113 -62.2033     114 -63.4764     115 -63.4523
     116 -63.4998     117 -63.3861     118 -63.4759     119 -63.4988     120 -63.4375
     121 -63.5150     122 -63.3721     123 -63.3875     124 -63.3402     125 -63.4617
     126 -63.3621     127 -63.4961     128 -64.0154     129 -64.1510     130 -64.2692
     131 -64.2301     132 -64.2624     133 -64.2233     134 -64.3153     135 -64.2898
     136 -64.2721     137 -64.2855     138 -63.9290     139 -64.3069     140 -64.2648
     141 -64.2888     142 -63.9222     143 -64.2735     144 -62.0243     145 -63.0971
     146 -63.1729     147 -63.2908     148 -63.2303     149 -63.2199     150 -63.2662
     151 -63.2721     152 -63.2599     153 -63.2439     154 -62.9274     155 -63.2497
     156 -63.2479     157 -63.1575     158 -63.1961     159 -63.2183     160 -64.2114
     161 -64.0123     162 -64.2051     163 -64.2047     164 -64.3120     165 -64.2267
     166 -64.2643     167 -64.2694     168 -64.1218     169 -64.2960     170 -64.1972
     171 -64.2784     172 -63.9669     173 -64.2518     174 -64.2472     175 -64.3188
     176 -63.1978     177 -63.2532     178 -61.9122     179 -63.2641     180 -63.2451
     181 -63.2464     182 -63.1388     183 -63.2514     184 -62.9659     185 -63.1381
     186 -63.2350     187 -63.2667     188 -63.2241     189 -63.1561     190 -63.2624
     191 -63.2037     192 -64.2589     193 -64.3884     194 -64.1965     195 -64.3267
     196 -64.3088     197 -64.3669     198 -64.2920     199 -64.3723     200 -64.3092
     201 -64.0552     202 -64.3639     203 -64.3402     204 -64.3559     205 -63.9979
     206 -64.3783     207 -64.3639     208 -36.5491



 E-fermi :   2.3209     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2959346482

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7819      1.00000
      3     -23.7382      1.00000
      4     -23.6816      1.00000
      5     -23.6707      1.00000
      6     -23.6447      1.00000
      7     -23.5530      1.00000
      8     -23.5022      1.00000
      9     -23.4010      1.00000
     10     -23.3691      1.00000
     11     -23.3396      1.00000
     12     -23.3126      1.00000
     13     -23.2931      1.00000
     14     -23.2597      1.00000
     15     -23.2326      1.00000
     16     -23.2155      1.00000
     17     -23.1043      1.00000
     18     -23.0719      1.00000
     19     -23.0507      1.00000
     20     -23.0371      1.00000
     21     -23.0275      1.00000
     22     -23.0087      1.00000
     23     -23.0005      1.00000
     24     -22.9743      1.00000
     25     -22.9215      1.00000
     26     -22.8893      1.00000
     27     -22.8767      1.00000
     28     -22.8698      1.00000
     29     -22.6587      1.00000
     30     -22.6076      1.00000
     31     -22.5790      1.00000
     32     -22.5189      1.00000
     33     -22.4802      1.00000
     34     -22.4267      1.00000
     35     -22.4088      1.00000
     36     -22.3727      1.00000
     37     -22.3615      1.00000
     38     -22.3302      1.00000
     39     -22.3053      1.00000
     40     -22.2955      1.00000
     41     -22.2831      1.00000
     42     -22.2714      1.00000
     43     -22.2315      1.00000
     44     -22.1963      1.00000
     45     -21.9339      1.00000
     46     -21.9298      1.00000
     47     -21.9290      1.00000
     48     -21.9189      1.00000
     49     -21.9133      1.00000
     50     -21.9116      1.00000
     51     -21.8964      1.00000
     52     -21.8951      1.00000
     53     -21.8927      1.00000
     54     -21.8924      1.00000
     55     -21.8729      1.00000
     56     -21.8709      1.00000
     57     -21.8512      1.00000
     58     -21.8185      1.00000
     59     -21.7750      1.00000
     60     -21.7592      1.00000
     61     -21.7386      1.00000
     62     -21.7254      1.00000
     63     -21.7074      1.00000
     64     -21.6910      1.00000
     65     -21.6310      1.00000
     66     -21.5862      1.00000
     67     -21.5684      1.00000
     68     -21.5606      1.00000
     69     -21.5442      1.00000
     70     -21.4859      1.00000
     71     -21.4714      1.00000
     72     -21.4648      1.00000
     73     -21.4551      1.00000
     74     -21.4419      1.00000
     75     -21.4310      1.00000
     76     -21.4105      1.00000
     77     -21.3842      1.00000
     78     -21.3696      1.00000
     79     -21.3497      1.00000
     80     -21.3059      1.00000
     81     -21.2556      1.00000
     82     -21.2175      1.00000
     83     -21.1929      1.00000
     84     -21.1629      1.00000
     85     -21.1429      1.00000
     86     -21.1390      1.00000
     87     -21.1303      1.00000
     88     -21.1087      1.00000
     89     -21.1040      1.00000
     90     -21.0942      1.00000
     91     -21.0876      1.00000
     92     -21.0763      1.00000
     93     -21.0703      1.00000
     94     -21.0578      1.00000
     95     -21.0493      1.00000
     96     -21.0451      1.00000
     97     -21.0376      1.00000
     98     -21.0262      1.00000
     99     -21.0201      1.00000
    100     -21.0162      1.00000
    101     -21.0076      1.00000
    102     -20.9857      1.00000
    103     -20.9818      1.00000
    104     -20.9794      1.00000
    105     -20.9599      1.00000
    106     -20.9532      1.00000
    107     -20.9355      1.00000
    108     -20.9076      1.00000
    109     -20.8532      1.00000
    110     -20.8477      1.00000
    111     -20.8190      1.00000
    112     -20.8174      1.00000
    113     -20.8033      1.00000
    114     -20.7990      1.00000
    115     -20.7879      1.00000
    116     -20.7415      1.00000
    117     -20.6864      1.00000
    118     -20.6742      1.00000
    119     -20.6428      1.00000
    120     -20.6338      1.00000
    121     -20.6209      1.00000
    122     -20.6188      1.00000
    123     -20.6143      1.00000
    124     -20.6041      1.00000
    125     -20.0030      1.00000
    126     -19.8940      1.00000
    127     -19.7282      1.00000
    128     -19.5807      1.00000
    129     -13.6473      1.00000
    130     -13.6418      1.00000
    131     -13.6385      1.00000
    132     -13.6264      1.00000
    133     -13.6233      1.00000
    134     -13.6226      1.00000
    135     -13.6195      1.00000
    136     -13.6169      1.00000
    137     -13.6137      1.00000
    138     -13.6124      1.00000
    139     -13.6097      1.00000
    140     -13.6028      1.00000
    141     -13.5998      1.00000
    142     -13.5980      1.00000
    143     -13.5931      1.00000
    144     -13.5898      1.00000
    145     -13.5813      1.00000
    146     -13.5744      1.00000
    147     -13.5726      1.00000
    148     -13.5683      1.00000
    149     -13.5657      1.00000
    150     -13.5650      1.00000
    151     -13.5538      1.00000
    152     -13.5493      1.00000
    153     -13.5486      1.00000
    154     -13.5430      1.00000
    155     -13.5362      1.00000
    156     -13.5338      1.00000
    157     -13.5302      1.00000
    158     -13.5277      1.00000
    159     -13.5200      1.00000
    160     -13.4984      1.00000
    161     -13.4954      1.00000
    162     -13.4865      1.00000
    163     -13.4843      1.00000
    164     -13.4646      1.00000
    165     -13.4615      1.00000
    166     -13.4431      1.00000
    167     -13.4132      1.00000
    168     -13.3309      1.00000
    169     -13.3124      1.00000
    170     -13.2194      1.00000
    171     -13.0349      1.00000
    172     -13.0101      1.00000
    173     -12.9883      1.00000
    174     -12.9858      1.00000
    175     -12.9499      1.00000
    176     -12.9052      1.00000
    177     -11.5980      1.00000
    178     -11.4492      1.00000
    179     -11.4222      1.00000
    180     -11.3084      1.00000
    181     -11.0277      1.00000
    182     -10.9177      1.00000
    183     -10.8882      1.00000
    184     -10.8253      1.00000
    185     -10.7845      1.00000
    186     -10.7798      1.00000
    187     -10.7254      1.00000
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    680      10.6860      0.00000
 Fermi energy:         2.3208980850

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7818      1.00000
      3     -23.7381      1.00000
      4     -23.6813      1.00000
      5     -23.6707      1.00000
      6     -23.6446      1.00000
      7     -23.5525      1.00000
      8     -23.5014      1.00000
      9     -23.4010      1.00000
     10     -23.3690      1.00000
     11     -23.3396      1.00000
     12     -23.3123      1.00000
     13     -23.2926      1.00000
     14     -23.2594      1.00000
     15     -23.2321      1.00000
     16     -23.2142      1.00000
     17     -23.1043      1.00000
     18     -23.0719      1.00000
     19     -23.0507      1.00000
     20     -23.0370      1.00000
     21     -23.0273      1.00000
     22     -23.0076      1.00000
     23     -23.0004      1.00000
     24     -22.9741      1.00000
     25     -22.9203      1.00000
     26     -22.8882      1.00000
     27     -22.8747      1.00000
     28     -22.8674      1.00000
     29     -22.6586      1.00000
     30     -22.6070      1.00000
     31     -22.5788      1.00000
     32     -22.5180      1.00000
     33     -22.4800      1.00000
     34     -22.4266      1.00000
     35     -22.4088      1.00000
     36     -22.3727      1.00000
     37     -22.3613      1.00000
     38     -22.3295      1.00000
     39     -22.3046      1.00000
     40     -22.2945      1.00000
     41     -22.2809      1.00000
     42     -22.2700      1.00000
     43     -22.2297      1.00000
     44     -22.1940      1.00000
     45     -21.9339      1.00000
     46     -21.9298      1.00000
     47     -21.9290      1.00000
     48     -21.9189      1.00000
     49     -21.9133      1.00000
     50     -21.9116      1.00000
     51     -21.8964      1.00000
     52     -21.8951      1.00000
     53     -21.8927      1.00000
     54     -21.8924      1.00000
     55     -21.8729      1.00000
     56     -21.8709      1.00000
     57     -21.8512      1.00000
     58     -21.8185      1.00000
     59     -21.7746      1.00000
     60     -21.7583      1.00000
     61     -21.7377      1.00000
     62     -21.7244      1.00000
     63     -21.7063      1.00000
     64     -21.6903      1.00000
     65     -21.6297      1.00000
     66     -21.5860      1.00000
     67     -21.5682      1.00000
     68     -21.5604      1.00000
     69     -21.5441      1.00000
     70     -21.4856      1.00000
     71     -21.4713      1.00000
     72     -21.4648      1.00000
     73     -21.4550      1.00000
     74     -21.4419      1.00000
     75     -21.4309      1.00000
     76     -21.4104      1.00000
     77     -21.3841      1.00000
     78     -21.3693      1.00000
     79     -21.3495      1.00000
     80     -21.3057      1.00000
     81     -21.2554      1.00000
     82     -21.2175      1.00000
     83     -21.1929      1.00000
     84     -21.1628      1.00000
     85     -21.1429      1.00000
     86     -21.1389      1.00000
     87     -21.1302      1.00000
     88     -21.1086      1.00000
     89     -21.1039      1.00000
     90     -21.0940      1.00000
     91     -21.0876      1.00000
     92     -21.0761      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.320  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.079
  0.182   2.592  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.079  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.054   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.694
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.029   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.252
   91        1.556   3.698   0.000   5.254
   92        1.557   3.698   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.302
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.263
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.701   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.750   0.000   5.306
  138        1.556   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.724   0.000   5.285
  165        1.561   3.724   0.000   5.285
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  168        1.561   3.725   0.000   5.287
  169        1.561   3.724   0.000   5.285
  170        1.562   3.725   0.000   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.284
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.293
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.293
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.822
--------------------------------------------------
tot        238.748 628.796   6.621 874.164



 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  -0.001
   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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000   0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.631   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    515.6306: real time    517.8640
    FORNL :  cpu time      0.8060: real time      0.8106
    STRESS:  cpu time      2.4092: real time      2.4222
    FORCOR:  cpu time      0.1935: real time      0.1943
    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  -14574.92277-13304.89520-14593.74278   299.32274  -194.34595   907.92396
  Hartree  8665.81467  9790.76835  8635.73213   186.95651  -162.86088   714.54401
  E(xc)   -3265.50558 -3261.20035 -3264.09400    -1.15416    -0.13466     0.28996
  Local   -9926.58467-12302.15202 -9852.06401  -485.17876   363.44319 -1619.04301
  n-local  -524.29507  -580.49228  -546.44857    15.01108     1.00494    -2.23123
  augment   648.52173   655.88461   648.77367    -3.31252     0.35296    -1.09619
  Kinetic 19640.44078 19656.61541 19643.65850    -6.98545     3.30950    -1.91917
  Fock    -3096.98924 -3093.44804 -3094.35877    -1.12496    -1.45035     1.21444
  -------------------------------------------------------------------------------------
  Total     -36.29978   -41.69913   -25.32345     3.53448     9.31876    -0.31723
  in kB     -19.18954   -22.04386   -13.38701     1.86847     4.92627    -0.16770
  external pressure =      -18.21 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
 -----------------------------------------------------------------------------------------------
   0.122E+01 -.446E+02 0.292E+02   -.149E+01 0.429E+02 -.289E+02   0.202E+00 0.123E+01 -.210E+00
   -.362E+01 -.748E+01 0.955E+01   0.326E+01 0.706E+01 -.949E+01   0.272E+00 0.311E+00 -.446E-01
   -.296E+02 0.479E+02 0.331E+02   0.283E+02 -.463E+02 -.324E+02   0.955E+00 -.117E+01 -.506E+00
   0.120E+01 -.113E+02 0.297E+02   -.149E+01 0.109E+02 -.292E+02   0.215E+00 0.240E+00 -.410E+00
   0.795E+01 -.751E+01 0.341E+02   -.817E+01 0.722E+01 -.335E+02   0.159E+00 0.217E+00 -.433E+00
   0.965E+01 -.279E+01 0.210E+02   -.995E+01 0.248E+01 -.206E+02   0.222E+00 0.232E+00 -.291E+00
   0.188E+02 0.338E+01 0.225E+02   -.190E+02 -.342E+01 -.221E+02   0.143E+00 0.274E-01 -.302E+00
   0.834E+01 -.710E+01 0.298E+02   -.862E+01 0.682E+01 -.292E+02   0.207E+00 0.212E+00 -.455E+00
   0.684E+01 -.488E+01 -.216E+02   -.634E+01 0.489E+01 0.212E+02   -.365E+00 -.848E-02 0.305E+00
   0.779E+01 0.113E+02 -.311E+02   -.740E+01 -.111E+02 0.304E+02   -.285E+00 -.207E+00 0.526E+00
   -.841E+01 0.211E+02 -.187E+02   0.859E+01 -.205E+02 0.184E+02   -.133E+00 -.439E+00 0.248E+00
   -.449E+00 0.667E+01 -.274E+02   0.797E+00 -.636E+01 0.268E+02   -.257E+00 -.229E+00 0.430E+00
   -.187E+02 -.681E+01 -.169E+02   0.188E+02 0.691E+01 0.166E+02   -.751E-01 -.787E-01 0.178E+00
   -.248E+02 0.205E+02 -.787E+02   0.243E+02 -.198E+02 0.767E+02   0.371E+00 -.558E+00 0.151E+01
   -.266E+01 0.119E+02 -.280E+02   0.295E+01 -.115E+02 0.276E+02   -.215E+00 -.302E+00 0.317E+00
   -.809E+01 -.267E+01 -.252E+02   0.834E+01 0.282E+01 0.246E+02   -.180E+00 -.116E+00 0.420E+00
   -.181E+02 -.725E+00 -.587E+01   0.170E+02 0.106E+01 0.512E+01   0.124E+01 -.349E+00 0.776E+00
   -.135E+02 -.777E+01 -.588E+01   0.128E+02 0.708E+01 0.483E+01   0.722E+00 0.745E+00 0.110E+01
   -.127E+02 -.772E+01 -.676E+01   0.119E+02 0.696E+01 0.607E+01   0.860E+00 0.823E+00 0.716E+00
   -.762E+01 -.884E+01 -.386E+01   0.758E+01 0.797E+01 0.333E+01   0.364E-01 0.944E+00 0.536E+00
   -.983E+01 -.680E+01 -.848E+01   0.918E+01 0.625E+01 0.753E+01   0.676E+00 0.594E+00 0.995E+00
   -.102E+02 -.561E+01 -.411E+01   0.944E+01 0.488E+01 0.333E+01   0.769E+00 0.792E+00 0.808E+00
   -.120E+02 -.589E+01 -.431E+01   0.112E+02 0.522E+01 0.363E+01   0.866E+00 0.730E+00 0.705E+00
   0.128E+02 0.839E+01 0.574E+01   -.120E+02 -.766E+01 -.483E+01   -.783E+00 -.790E+00 -.953E+00
   0.128E+02 0.476E+01 0.638E+01   -.120E+02 -.417E+01 -.568E+01   -.820E+00 -.644E+00 -.731E+00
   0.120E+02 0.450E+01 0.623E+01   -.112E+02 -.402E+01 -.538E+01   -.859E+00 -.531E+00 -.880E+00
   0.127E+02 0.925E+01 0.544E+01   -.119E+02 -.840E+01 -.473E+01   -.870E+00 -.916E+00 -.735E+00
   0.121E+02 0.834E+01 0.360E+01   -.113E+02 -.767E+01 -.296E+01   -.912E+00 -.727E+00 -.672E+00
   0.105E+02 0.275E+01 0.435E+01   -.973E+01 -.219E+01 -.363E+01   -.864E+00 -.617E+00 -.746E+00
   0.142E+02 0.634E+01 0.656E+01   -.132E+02 -.570E+01 -.575E+01   -.993E+00 -.694E+00 -.835E+00
   0.130E+02 0.764E+01 0.337E+01   -.122E+02 -.711E+01 -.278E+01   -.865E+00 -.580E+00 -.606E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.143E+02 0.204E+02   -.200E+01 0.148E+00 0.138E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.201E+01 0.222E+00 0.317E+00
   -.223E+02 -.123E+02 -.144E+02   0.240E+02 0.127E+02 0.143E+02   -.169E+01 -.446E+00 0.505E-01
   -.218E+02 -.795E+01 -.231E+02   0.241E+02 0.813E+01 0.225E+02   -.228E+01 -.171E+00 0.603E+00
   -.189E+02 -.998E+01 -.184E+02   0.210E+02 0.102E+02 0.176E+02   -.207E+01 -.235E+00 0.731E+00
   -.152E+02 -.139E+02 -.161E+02   0.173E+02 0.141E+02 0.155E+02   -.214E+01 -.186E+00 0.621E+00
   -.171E+02 -.138E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.438E+00 0.555E+00
   -.156E+02 -.109E+02 -.169E+02   0.178E+02 0.112E+02 0.163E+02   -.215E+01 -.379E+00 0.611E+00
   0.191E+02 0.903E+01 0.201E+02   -.213E+02 -.981E+01 -.196E+02   0.212E+01 0.781E+00 -.594E+00
   0.222E+02 0.125E+02 0.195E+02   -.241E+02 -.128E+02 -.184E+02   0.190E+01 0.258E+00 -.114E+01
   0.173E+02 0.152E+02 0.197E+02   -.194E+02 -.152E+02 -.192E+02   0.202E+01 -.546E-01 -.442E+00
   0.199E+02 0.132E+02 0.171E+02   -.219E+02 -.135E+02 -.167E+02   0.194E+01 0.271E+00 -.406E+00
   0.450E+00 0.390E+01 0.216E+02   -.642E+01 -.676E+01 -.200E+02   0.585E+01 0.282E+01 -.159E+01
   0.192E+02 0.103E+02 0.168E+02   -.212E+02 -.106E+02 -.163E+02   0.201E+01 0.289E+00 -.489E+00
   0.207E+02 0.120E+02 0.202E+02   -.229E+02 -.122E+02 -.196E+02   0.217E+01 0.269E+00 -.618E+00
   0.184E+02 0.120E+02 0.171E+02   -.205E+02 -.124E+02 -.166E+02   0.205E+01 0.333E+00 -.599E+00
   -.704E+01 0.224E+01 -.222E+02   0.972E+01 -.329E+01 0.207E+02   -.264E+01 0.103E+01 0.147E+01
   0.618E+01 0.330E+01 -.331E+02   0.497E+00 -.419E+01 0.290E+02   -.658E+01 0.889E+00 0.408E+01
   -.108E+02 0.122E+02 -.239E+02   0.130E+02 -.119E+02 0.217E+02   -.222E+01 -.281E+00 0.225E+01
   -.121E+02 0.666E+01 -.265E+02   0.143E+02 -.648E+01 0.238E+02   -.218E+01 -.173E+00 0.265E+01
   -.847E+01 0.748E+01 -.255E+02   0.106E+02 -.745E+01 0.228E+02   -.210E+01 -.265E-01 0.260E+01
   -.139E+02 0.736E+01 -.300E+02   0.148E+02 -.762E+01 0.264E+02   -.864E+00 0.264E+00 0.353E+01
   -.540E+01 0.116E+02 -.242E+02   0.777E+01 -.113E+02 0.215E+02   -.234E+01 -.242E+00 0.270E+01
   -.574E+01 0.110E+02 -.241E+02   0.795E+01 -.106E+02 0.215E+02   -.218E+01 -.365E+00 0.253E+01
   0.111E+02 -.132E+02 0.272E+02   -.133E+02 0.128E+02 -.248E+02   0.211E+01 0.405E+00 -.238E+01
   0.104E+02 -.850E+01 0.210E+02   -.127E+02 0.845E+01 -.186E+02   0.223E+01 0.574E-01 -.238E+01
   0.516E+01 -.434E+01 0.238E+02   -.756E+01 0.445E+01 -.216E+02   0.235E+01 -.923E-01 -.217E+01
   0.575E+01 -.113E+02 0.262E+02   -.846E+01 0.110E+02 -.235E+02   0.268E+01 0.308E+00 -.261E+01
   0.364E+01 -.154E+02 0.254E+02   -.617E+01 0.145E+02 -.229E+02   0.249E+01 0.904E+00 -.243E+01
   0.679E+01 -.643E+01 0.263E+02   -.915E+01 0.630E+01 -.237E+02   0.233E+01 0.133E+00 -.257E+01
   0.119E+02 -.686E+01 0.275E+02   -.141E+02 0.683E+01 -.247E+02   0.221E+01 0.308E-01 -.281E+01
   0.826E+01 -.106E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.213E+01 0.126E+00 -.270E+01
   0.333E+01 -.142E+02 0.857E+01   -.647E+01 0.138E+02 -.227E+01   0.309E+01 0.329E+00 -.621E+01
   -.551E+01 -.712E+01 -.123E+02   0.232E+01 0.582E+01 0.148E+02   0.314E+01 0.127E+01 -.243E+01
   -.465E+00 -.138E+02 -.159E+02   -.268E+01 0.120E+02 0.179E+02   0.310E+01 0.180E+01 -.201E+01
   0.131E+01 -.194E+02 -.135E+02   -.430E+01 0.172E+02 0.152E+02   0.294E+01 0.223E+01 -.165E+01
   0.171E+01 -.214E+02 -.115E+02   -.486E+01 0.193E+02 0.133E+02   0.309E+01 0.203E+01 -.186E+01
   0.549E+01 -.160E+02 -.129E+02   -.872E+01 0.141E+02 0.148E+02   0.317E+01 0.187E+01 -.183E+01
   0.247E+01 -.132E+02 -.107E+02   -.582E+01 0.113E+02 0.128E+02   0.330E+01 0.196E+01 -.205E+01
   0.111E+01 -.177E+02 -.108E+02   -.457E+01 0.158E+02 0.128E+02   0.341E+01 0.191E+01 -.194E+01
   -.115E+01 0.141E+02 0.159E+02   0.449E+01 -.123E+02 -.176E+02   -.328E+01 -.184E+01 0.162E+01
   -.456E+00 0.155E+02 0.990E+01   0.356E+01 -.135E+02 -.118E+02   -.305E+01 -.199E+01 0.188E+01
   0.144E+02 0.210E+02 0.202E+02   -.688E+01 -.184E+02 -.208E+02   -.744E+01 -.251E+01 0.594E+00
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 -----------------------------------------------------------------------------------------------
   0.378E+01 -.889E+00 0.102E+02   -.700E-12 -.732E-12 0.254E-12   -.376E+01 0.104E+01 -.934E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58292      2.55467      4.98846         0.000011     -0.000891      0.000129
      1.61264     -1.00628     11.85986        -0.000687      0.000481      0.000479
      1.73468     10.31087      4.94756         0.004143     -0.001949     -0.001608
     -0.18922      6.50401     11.88815        -0.001367      0.000384      0.001132
     10.92717      2.63247      4.98478         0.000074      0.000173     -0.000302
      8.94451     -1.00799     11.83942        -0.000398     -0.001380     -0.000962
      9.20557     10.17967      4.97513         0.000933     -0.001695      0.000480
      7.14922      6.51018     11.84896        -0.000146     -0.000287     -0.000592
     -0.00722      1.19863      1.91460        -0.000678      0.000201     -0.000046
     -1.96939     -2.42397      8.76397         0.003519      0.000731     -0.000691
     -1.87031      8.75774      1.90670        -0.000363      0.000616      0.000520
     -3.84813      5.09318      8.78227         0.000792      0.001575     -0.000855
      7.17938      1.16996      1.96776        -0.001632     -0.001554      0.001183
      5.27058     -2.36927      8.64998         0.000154      0.000439     -0.000728
      5.45776      8.74585      1.91086        -0.000240     -0.000065     -0.000794
      3.45517      5.07096      8.77200        -0.000211     -0.000159      0.000035
      1.86725     -5.26421     12.33399        -0.003237     -0.002467     -0.001273
      2.02801      5.95106      5.47551         0.002286      0.000902      0.000418
      0.05150      2.30292     12.33795         0.001661      0.001634      0.001302
     11.23422     -1.60894      5.46004         0.002555     -0.002270     -0.002697
      9.16875     -5.24000     12.33137         0.001018     -0.000445     -0.000880
      9.35881      5.93350      5.45960         0.001445      0.000799     -0.000360
      7.38194      2.27934     12.34597         0.000822      0.000611     -0.000401
     -0.29606      5.45241      1.41843         0.002657      0.001464     -0.000221
     -2.27670      1.82490      8.29026         0.002330      0.000372     -0.000596
     -2.12395     12.94577      1.40334         0.000170      0.000464     -0.004652
     -4.09702      9.27222      8.30414         0.001015      0.002023      0.003689
      7.01385      5.44043      1.43009        -0.000846      0.000719     -0.001254
      5.03287      1.78096      8.31350        -0.002104      0.001197      0.002228
      5.23242     12.95880      1.42127        -0.002239     -0.001471     -0.001170
      3.21779      9.34850      8.27725         0.001760     -0.000805      0.000109
      3.82531      5.41370      1.15000        -0.003966     -0.003362     -0.002860
      1.82381      1.75835      8.09111         0.006463      0.001178      0.016104
      2.01791     12.91805      1.19261         0.005470      0.000553      0.005822
      0.00747      9.31328      8.00959        -0.006275      0.007445     -0.004134
     11.15760      5.38930      1.17269        -0.005890      0.000578     -0.000137
      9.19599      1.74285      8.06402        -0.013556     -0.002942      0.006647
      9.34809     12.92152      1.15144        -0.001221     -0.000266      0.000058
      7.36312      9.24202      8.06460         0.005279     -0.000849     -0.001815
     -0.23093     -1.52246      5.71432        -0.000697      0.006695     -0.006405
     -2.28684     -5.15914     12.54366         0.001926     -0.000891     -0.002351
     -2.10248      5.97837      5.70616         0.001068      0.000901      0.002061
     -4.07257      2.34240     12.58135         0.008146      0.001602      0.003802
      7.13411     -1.56385      5.72893        -0.010527     -0.007388     -0.006143
      5.04691     -5.19698     12.60484         0.001324      0.000850     -0.000853
      5.22051      5.99058      5.71917        -0.003740      0.001034     -0.000992
      3.24679      2.34160     12.58325        -0.003332     -0.001204     -0.004095
      3.76781      2.44924      1.01830         0.004429     -0.014769     -0.008432
      1.76281     -1.20570      8.07497         0.002365      0.002782      0.003211
      1.97718      9.93719      1.07732         0.009870      0.002748     -0.001403
     -0.03515      6.32128      7.95908        -0.000261      0.000065     -0.001380
     11.10673      2.40095      1.08334        -0.001567      0.001559     -0.000854
      9.23258     -1.24051      7.97315         0.002242     -0.000597      0.002250
      9.29588      9.93245      1.07270        -0.006986     -0.002198      0.009486
      7.31352      6.26581      7.95697        -0.000734     -0.004018      0.001191
     -0.22607      1.45826      5.81175        -0.002516      0.000695     -0.005587
     -2.22717     -2.18362     12.66437         0.001630      0.001725     -0.006382
     -2.07939      8.95856      5.78025        -0.016731      0.001798      0.013676
     -4.02642      5.30860     12.69294         0.001008      0.002053     -0.000613
      7.08854      1.43398      5.82667        -0.003977      0.000565      0.004287
      5.09808     -2.20924     12.69515        -0.003169      0.001147     -0.000121
      5.28663      8.97938      5.80368         0.002377     -0.002699     -0.000553
      3.28669      5.32933     12.66594        -0.003926      0.000233     -0.000233
      3.60696     -0.16185      2.70851         0.004191     -0.000764     -0.003556
      1.60265     -3.84279      9.63142        -0.007626     -0.003996      0.002385
      1.83239      7.32686      2.73975         0.003518      0.004218      0.008456
     -0.15407      3.71499      9.62460         0.004794      0.000160      0.003339
     10.96157     -0.20670      2.74741        -0.000632     -0.009576     -0.001823
      8.98124     -3.85120      9.62161         0.000205     -0.002680      0.001646
      9.15551      7.31617      2.74137        -0.000366      0.006464      0.000570
      7.16835      3.65069      9.62492        -0.005650     -0.001154     -0.005701
     -0.09269      4.06645      4.14366         0.000507     -0.001388     -0.000965
     -2.08023      0.43112     11.00582         0.003178     -0.002855      0.002807
     -1.90899     11.52786      4.09688         0.000909     -0.004684     -0.000213
     -3.88251      7.91833     11.02188        -0.002171      0.001845     -0.002948
      7.21518      4.05695      4.15466        -0.000320      0.000648      0.000915
      5.25336      0.40407     11.03511        -0.005867     -0.002022     -0.001377
      5.53774     11.58090      4.12201         0.000504     -0.000088     -0.003880
      3.43689      7.93754     10.99846        -0.001658      0.000708     -0.001099
     -1.75453     -1.98287      5.83826         0.001181     -0.002059     -0.004298
     -3.80697     -5.62083     12.68275        -0.003210      0.000369     -0.000735
     -3.62882      5.53268      5.84457        -0.001371      0.000912     -0.001127
     -5.59896      1.90345     12.72457        -0.002944     -0.002390     -0.000127
      5.70094     -2.16252      5.92321         0.010170      0.002179     -0.001083
      3.52662     -5.66195     12.74188        -0.003311      0.000845      0.000286
      3.69296      5.55982      5.86680        -0.000223     -0.000214      0.002009
      1.71883      1.90186     12.71196         0.000069      0.002642     -0.000276
      5.35506      5.85118      1.02549         0.001869      0.000137      0.001471
      3.36128      2.16248      7.95837         0.001171      0.002144     -0.001748
      3.55558     13.33524      1.05802        -0.002749     -0.000961      0.000617
      1.54590      9.71748      7.89847        -0.001906      0.000839     -0.001382
     12.68373      5.83324      1.03725         0.000873      0.000953     -0.000790
     10.70743      2.23860      7.91515         0.007080      0.001831     -0.000362
     10.86842     13.37183      0.99140         0.000308      0.000463     -0.001582
      8.89057      9.67337      7.92679        -0.004141     -0.000935      0.000802
      3.90591      1.37725      2.20112        -0.002334      0.001714     -0.000222
      1.71210     -2.23859      9.33661        -0.000625      0.005020     -0.001643
      2.10031      8.88904      2.30936        -0.000823     -0.000307     -0.000976
      0.08086      5.29297      9.21718        -0.000595      0.003644     -0.002334
     11.22763      1.36355      2.32865         0.001044      0.003978     -0.000066
      9.31548     -2.29330      9.21206         0.001901     -0.001588     -0.002027
      9.41141      8.88278      2.30831        -0.000303     -0.003941      0.002084
      7.44881      5.21206      9.18712         0.001313     -0.002760      0.000262
     -0.33963      2.49825      4.56552         0.000252      0.004780     -0.000990
     -2.35117     -1.13297     11.43210         0.001410      0.001545      0.000696
     -2.30586      9.97197      4.53462         0.001812      0.008526     -0.002735
     -4.17317      6.36344     11.46557         0.000069     -0.000537      0.001099
      6.97277      2.49188      4.59111         0.000482     -0.000447      0.001084
      4.97015     -1.15588     11.46666        -0.001635      0.002845      0.001622
      5.21392     10.02568      4.56215         0.000186     -0.003444     -0.000065
      3.17141      6.36583     11.41770        -0.002027      0.000614     -0.000568
      5.02830      2.39770      0.06181        -0.005045      0.000579      0.004119
      3.10783     -1.32834      7.29786        -0.003383     -0.000881      0.000304
      3.23973      9.86603      0.11547        -0.003765      0.002085      0.004328
      1.22854      6.22613      7.00258        -0.001027      0.001559      0.000050
     12.36081      2.31545      0.11339        -0.000445     -0.001510      0.002885
     10.49805     -1.34264      7.01923         0.002876     -0.002610     -0.001931
     10.55243      9.84268      0.11032         0.004148     -0.001580     -0.002354
      8.56764      6.19693      6.98792        -0.000418     -0.002297      0.000676
     -1.49990      1.55099      6.75728        -0.003265      0.003431      0.004245
     -3.47506     -2.11024     13.64293        -0.002711      0.001821      0.001165
     -3.31510      8.99382      6.77895         0.013080     -0.000775     -0.012650
     -5.29497      5.34216     13.63944        -0.003837     -0.000261      0.004944
      5.83580      1.54290      6.79180         0.003958     -0.001431     -0.003220
      3.84936     -2.12827     13.66923        -0.002510     -0.000856      0.005392
      4.02410      9.06843      6.75794        -0.001365     -0.000006     -0.000289
      2.02574      5.41710     13.62585         0.000459     -0.000817     -0.001932
      4.85550     -1.05840      2.12143        -0.004215      0.002491      0.000595
      2.84375     -4.63982      8.92817         0.006023     -0.002877     -0.003643
      3.05781      6.46448      2.09457        -0.004090      0.001238      0.001653
      1.09226      2.88063      8.99363        -0.000690      0.000179     -0.000534
     12.18668     -1.07033      2.10735        -0.003588      0.001605      0.000907
     10.19765     -4.75753      9.02398        -0.001430     -0.001761      0.005002
     10.38135      6.44155      2.11297         0.002094     -0.004266     -0.001431
      8.39367      2.76290      9.01742         0.003068     -0.003641      0.001647
     -1.33528      4.91931      4.76708         0.002109      0.001282     -0.003080
     -3.31558      1.29098     11.62928        -0.000655      0.001363     -0.001455
     -3.06808     12.47197      4.76748         0.009563      0.007300      0.002415
     -5.10179      8.82599     11.61216         0.000804      0.001551      0.000318
      5.99035      4.93468      4.77859         0.001933     -0.002224     -0.000549
      4.02864      1.29131     11.64918         0.001998     -0.002093      0.000165
      7.99906     -2.49282      4.73211         0.002973      0.000327      0.001382
      2.21834      8.80137     11.64897        -0.000375      0.001770     -0.001640
      3.63850     -0.05283      4.27530        -0.003151     -0.001160      0.001523
      1.74889     -3.95066     11.21745         0.000762      0.000430      0.000708
      1.92137      7.26469      4.33413         0.002408     -0.000704     -0.009254
     -0.07349      3.64470     11.22404        -0.000953      0.002646     -0.004197
     11.05640     -0.27078      4.34445        -0.000286     -0.000393      0.000127
      9.03420     -3.89963     11.22322        -0.002860     -0.000644      0.000526
      9.24899      7.26712      4.33848        -0.002455     -0.001312      0.003362
      7.25097      3.61023     11.22368         0.000134     -0.002255      0.005955
     -0.17269      4.12302      2.54408        -0.001765     -0.000093      0.003529
     -2.15737      0.49103      9.40959         0.000651      0.001745     -0.002520
     -2.09721     11.59260      2.49717         0.000117     -0.000660      0.002609
     -3.96060      7.93705      9.42281         0.001416     -0.002604      0.003287
      7.11811      4.10856      2.55562        -0.000697     -0.000825      0.002933
      5.18731      0.46113      9.44072        -0.000518     -0.001478      0.003943
      5.43625     11.61381      2.51919         0.000982     -0.001886      0.001587
      3.34200      8.00977      9.40330         0.000700      0.000027     -0.000852
      3.65485      3.90945      1.72910        -0.002239      0.003482      0.003954
      1.57597      0.28878      8.73135         0.001664      0.001736     -0.003909
      1.86130     11.40433      1.76420        -0.002850      0.000761     -0.000448
     -0.16889      7.80580      8.61153        -0.000771      0.000530     -0.000650
     11.00263      3.87955      1.75840         0.000742     -0.000777     -0.001486
      9.12880      0.23357      8.66286         0.003785     -0.002896     -0.002708
      9.19304     11.41252      1.73710        -0.000323      0.000134     -0.002498
      7.20573      7.73175      8.65137         0.000783     -0.001899      0.000561
     -0.11172     -0.00826      5.12463         0.000622     -0.000244      0.003025
     -2.13823     -3.64829     11.95828         0.000222      0.001803     -0.000211
     -1.94272      7.47810      5.10846         0.000011      0.002813     -0.001347
     -3.89681      3.84554     11.98806         0.000460     -0.003253      0.000400
      7.19224     -0.03195      5.14734         0.001647     -0.003220     -0.000451
      5.19507     -3.68675     12.02418        -0.002486     -0.003083      0.000503
      5.38632      7.49762      5.13038         0.000854      0.003401      0.001981
      3.39972      3.85028     11.99548         0.000395      0.002216     -0.001257
      1.30441      4.54368      4.74367        -0.000097     -0.000459     -0.002622
     -0.67928      0.89934     11.60730        -0.001698      0.000599      0.000955
     -0.46133     11.84840      4.59852         0.007636     -0.000779     -0.003924
     -2.47053      8.35823     11.62138         0.000107     -0.001459     -0.000314
      8.62820      4.53065      4.72671        -0.000877      0.000218     -0.000197
      6.66405      0.85985     11.62954         0.001290     -0.001522      0.001238
      6.96800     11.99690      4.70411         0.004930     -0.001064     -0.000880
      4.84858      8.38970     11.59064         0.000137     -0.000239      0.000646
      2.22319     -0.66863      2.07355        -0.002385      0.000809     -0.001524
      0.20741     -4.36122      9.05335         0.003355      0.001040      0.002044
      0.42331      6.86270      2.14898        -0.005258     -0.002045     -0.001217
     -1.55163      3.23084      9.02691        -0.002909     -0.000346     -0.001011
      9.55365     -0.66549      2.15309         0.001581      0.001462      0.001440
      7.57385     -4.29208      9.01314        -0.000428     -0.001097     -0.000774
      7.74458      6.84655      2.16319        -0.002797      0.000471     -0.000776
      5.75496      3.19956      9.04203         0.004078      0.001426      0.002183
      1.15496      1.77866      6.60462         0.000469      0.005105     -0.003710
     -0.82210     -1.87075     13.42383        -0.000590     -0.001659      0.000989
     -0.67775      9.30093      6.53092         0.003538     -0.000569      0.000780
     -2.63025      5.62985     13.46315        -0.002718      0.000538     -0.004287
      8.49519      1.74317      6.59490         0.001413     -0.000994      0.000857
      6.50507     -1.89861     13.45278         0.003512      0.000242      0.003527
      6.68151      9.26803      6.58858         0.000131     -0.000528      0.000150
      4.68154      5.64382     13.43651        -0.000115      0.000827     -0.001116
      2.36022      2.15098      0.26062        -0.000039      0.001653      0.001257
      0.41374     -1.51335      7.20378        -0.000028      0.001123      0.002664
      0.58433      9.62007      0.29912        -0.004287     -0.002433     -0.005653
     -1.42341      5.96798      7.18671        -0.000304      0.002561     -0.002422
      9.70606      2.08500      0.32179         0.002311     -0.000421      0.000998
      7.85980     -1.52101      7.18893         0.003693     -0.002251      0.002546
      7.89350      9.62407      0.30630         0.000440      0.001633     -0.000809
      5.91028      5.96095      7.19579         0.002749      0.001272      0.002495
      3.84907     -1.56462      5.49505        -0.000350      0.000256     -0.000061
 -----------------------------------------------------------------------------------
    total drift:                                0.045598      0.028772      0.060621


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49929295 eV

  energy  without entropy=    -2093.49929295  energy(sigma->0) =    -2093.49929295

 d Force = 0.2217939E-04[-0.278E-04, 0.722E-04]  d Energy = 0.2001567E-04 0.216E-05
 d Force = 0.2349881E-01[ 0.234E-01, 0.236E-01]  d Ewald  = 0.2349905E-01-0.246E-06


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


    POTLOK:  cpu time      2.8646: real time      2.8759


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.283E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2161
 eigenvalue spectrum of G is  0.2161  0.2161


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


    WAVPRE:  cpu time      0.0200: real time      0.0342
    FEWALD:  cpu time      0.0121: real time      0.0122

 real space projection operators:
  total allocation   :      20738.85 KBytes
  max/ min on nodes  :       1243.88        469.16

    ORTHCH:  cpu time      0.5755: real time      0.5789
    POTLOK:  cpu time      2.8716: real time      2.8833
    EDDIAG:  cpu time    273.4177: real time    274.6313
    CHARGE:  cpu time      0.1718: real time      0.1726
 writing wavefunctions
     LOOP+:  cpu time   5150.6498: real time   5201.4280


--------------------------------------- Ionic step        9  -------------------------------------------




--------------------------------------- Iteration      9(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1780: real time      0.1788
    SETDIJ:  cpu time      2.6830: real time      2.6941
    TRIAL :  cpu time    277.1778: real time    278.4706
    CORREC:  cpu time    277.5985: real time    278.8823
    CHARGE:  cpu time      0.1673: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time    557.8175: real time    560.4069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2662389E-03  (-0.2471168E-03)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298156 magnetization       2.8714666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.86607817
  -Hartree energ DENC   =    -27092.33320271
  -exchange      EXHF   =      4808.52899703
  -V(xc)+E(xc)   XCENC  =      1971.01988007
  PAW double counting   =    319218.74560285  -318341.13381185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.23813218
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49902587 eV

  energy without entropy =    -2093.49902587  energy(sigma->0) =    -2093.49902587
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1817: real time      0.1826
    SETDIJ:  cpu time      2.6782: real time      2.6876
    TRIAL :  cpu time    275.1100: real time    276.3907
    CORREC:  cpu time    339.3731: real time    353.9739
    CHARGE:  cpu time      1.0022: real time      1.0062
    --------------------------------------------
      LOOP:  cpu time    618.3568: real time    634.2538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2470417E-03  (-0.4458328E-04)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298150 magnetization       2.8714798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.86607817
  -Hartree energ DENC   =    -27092.35420305
  -exchange      EXHF   =      4808.52919447
  -V(xc)+E(xc)   XCENC  =      1971.02008737
  PAW double counting   =    319219.84368499  -318342.23170267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21797494
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49927291 eV

  energy without entropy =    -2093.49927291  energy(sigma->0) =    -2093.49927291
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2416: real time      0.2426
    SETDIJ:  cpu time      2.6831: real time      2.6919
    TRIAL :  cpu time    284.2287: real time    286.3080
    CORREC:  cpu time    276.8639: real time    278.1572
    CHARGE:  cpu time      0.1682: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time    564.2622: real time    567.6467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4458303E-04  (-0.9081723E-05)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298159 magnetization       2.8714721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.86607817
  -Hartree energ DENC   =    -27092.35308913
  -exchange      EXHF   =      4808.52922172
  -V(xc)+E(xc)   XCENC  =      1971.02001752
  PAW double counting   =    319219.95961941  -318342.34785231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21887564
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49931749 eV

  energy without entropy =    -2093.49931749  energy(sigma->0) =    -2093.49931749
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1817: real time      0.1824
    SETDIJ:  cpu time      2.6854: real time      2.6932
    TRIAL :  cpu time    276.9000: real time    278.0798
    CORREC:  cpu time    322.4337: real time    328.3594
    CHARGE:  cpu time      1.1367: real time      1.1412
    --------------------------------------------
      LOOP:  cpu time    603.3385: real time    610.4683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9077572E-05  (-0.2074523E-05)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298249 magnetization       2.8714703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.86607817
  -Hartree energ DENC   =    -27092.34867789
  -exchange      EXHF   =      4808.52910467
  -V(xc)+E(xc)   XCENC  =      1971.01991724
  PAW double counting   =    319219.85204793  -318342.24002134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22333810
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49932657 eV

  energy without entropy =    -2093.49932657  energy(sigma->0) =    -2093.49932657
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1806: real time      0.1813
    SETDIJ:  cpu time      2.6766: real time      2.6849
    TRIAL :  cpu time    279.2578: real time    280.4528
    CORREC:  cpu time    282.0451: real time    283.3226
    CHARGE:  cpu time      0.1669: real time      0.1677
    --------------------------------------------
      LOOP:  cpu time    564.3705: real time    566.8543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2075230E-05  (-0.6691941E-06)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298324 magnetization       2.8714712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.86607817
  -Hartree energ DENC   =    -27092.35145125
  -exchange      EXHF   =      4808.52940413
  -V(xc)+E(xc)   XCENC  =      1971.02004012
  PAW double counting   =    319219.96211130  -318342.35005698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22101690
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49932865 eV

  energy without entropy =    -2093.49932865  energy(sigma->0) =    -2093.49932865
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1816: real time      0.1824
    SETDIJ:  cpu time      2.6818: real time      2.6905
    TRIAL :  cpu time    278.9668: real time    280.2791
    CORREC:  cpu time    281.2751: real time    282.6244
    EDDIAG:  cpu time    277.7080: real time    278.9648
    CHARGE:  cpu time      0.1711: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time    840.9854: real time    844.9204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6690261E-06  (-0.2240818E-06)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298328 magnetization       2.8714712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.86607817
  -Hartree energ DENC   =    -27092.35246272
  -exchange      EXHF   =      4808.52943887
  -V(xc)+E(xc)   XCENC  =      1971.02007454
  PAW double counting   =    319220.14551324  -318342.53349710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22009443
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49932932 eV

  energy without entropy =    -2093.49932932  energy(sigma->0) =    -2093.49932932
  exchange ACFDT corr.  =        -0.00000000  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  -5.0353       2  -5.2474       3  -4.7005       4  -5.3186       5  -5.3594
       6  -5.3618       7  -5.2082       8  -5.3654       9  -5.3322      10  -5.2383
      11  -5.2822      12  -5.3392      13  -5.3469      14  -4.7268      15  -5.3493
      16  -5.3458      17 -70.7504      18 -70.8657      19 -70.9345      20 -70.8037
      21 -70.9005      22 -70.9069      23 -70.9027      24 -70.9330      25 -70.9016
      26 -70.7008      27 -70.8045      28 -70.9164      29 -70.8038      30 -70.9160
      31 -70.8557      32 -82.1248      33 -82.0205      34 -82.0562      35 -82.0580
      36 -82.1773      37 -82.1279      38 -82.1185      39 -82.0799      40 -81.8727
      41 -82.1351      42 -82.1105      43 -82.1400      44 -81.3983      45 -82.1361
      46 -82.1306      47 -82.1703      48 -81.9127      49 -81.4324      50 -82.1042
      51 -82.1249      52 -82.1557      53 -81.9495      54 -82.1450      55 -82.1405
      56 -82.0487      57 -82.1685      58 -81.9823      59 -82.0958      60 -82.0047
      61 -82.1182      62 -82.0703      63 -82.1630      64 -81.1460      65 -81.6018
      66 -81.7554      67 -81.8029      68 -81.7870      69 -81.7441      70 -81.8291
      71 -81.8025      72 -81.7679      73 -81.7891      74 -81.0917      75 -81.8102
      76 -81.7897      77 -81.7668      78 -81.6448      79 -81.7985      80 -63.3471
      81 -63.5730      82 -63.5656      83 -63.5839      84 -62.2060      85 -63.5666
      86 -63.5312      87 -63.5942      88 -63.5805      89 -63.4621      90 -63.5323
      91 -63.4111      92 -63.5940      93 -63.5654      94 -63.4966      95 -63.5001
      96 -64.0255      97 -64.0631      98 -64.3403      99 -64.3946     100 -64.3949
     101 -64.3113     102 -64.4096     103 -64.4173     104 -64.3398     105 -64.3996
     106 -64.0839     107 -64.3978     108 -64.3278     109 -64.3543     110 -64.3129
     111 -64.4163     112 -63.3673     113 -62.2033     114 -63.4780     115 -63.4521
     116 -63.4988     117 -63.3852     118 -63.4748     119 -63.4988     120 -63.4367
     121 -63.5141     122 -63.3747     123 -63.3872     124 -63.3409     125 -63.4622
     126 -63.3618     127 -63.4971     128 -64.0165     129 -64.1514     130 -64.2682
     131 -64.2312     132 -64.2628     133 -64.2230     134 -64.3149     135 -64.2902
     136 -64.2711     137 -64.2847     138 -63.9284     139 -64.3082     140 -64.2648
     141 -64.2896     142 -63.9224     143 -64.2737     144 -62.0241     145 -63.0984
     146 -63.1733     147 -63.2919     148 -63.2298     149 -63.2197     150 -63.2663
     151 -63.2713     152 -63.2587     153 -63.2432     154 -62.9265     155 -63.2514
     156 -63.2474     157 -63.1582     158 -63.1972     159 -63.2183     160 -64.2096
     161 -64.0132     162 -64.2060     163 -64.2038     164 -64.3109     165 -64.2264
     166 -64.2649     167 -64.2694     168 -64.1222     169 -64.2964     170 -64.1963
     171 -64.2779     172 -63.9662     173 -64.2521     174 -64.2478     175 -64.3193
     176 -63.1970     177 -63.2538     178 -61.9114     179 -63.2651     180 -63.2446
     181 -63.2453     182 -63.1389     183 -63.2512     184 -62.9655     185 -63.1405
     186 -63.2334     187 -63.2660     188 -63.2246     189 -63.1557     190 -63.2624
     191 -63.2049     192 -64.2570     193 -64.3883     194 -64.1960     195 -64.3268
     196 -64.3084     197 -64.3666     198 -64.2923     199 -64.3723     200 -64.3094
     201 -64.0542     202 -64.3633     203 -64.3402     204 -64.3555     205 -63.9964
     206 -64.3788     207 -64.3641     208 -36.5492



 E-fermi :   2.3209     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2958981026

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7819      1.00000
      3     -23.7383      1.00000
      4     -23.6812      1.00000
      5     -23.6706      1.00000
      6     -23.6446      1.00000
      7     -23.5526      1.00000
      8     -23.5017      1.00000
      9     -23.4011      1.00000
     10     -23.3693      1.00000
     11     -23.3398      1.00000
     12     -23.3124      1.00000
     13     -23.2931      1.00000
     14     -23.2598      1.00000
     15     -23.2325      1.00000
     16     -23.2154      1.00000
     17     -23.1044      1.00000
     18     -23.0720      1.00000
     19     -23.0507      1.00000
     20     -23.0372      1.00000
     21     -23.0274      1.00000
     22     -23.0091      1.00000
     23     -23.0005      1.00000
     24     -22.9741      1.00000
     25     -22.9214      1.00000
     26     -22.8888      1.00000
     27     -22.8767      1.00000
     28     -22.8697      1.00000
     29     -22.6588      1.00000
     30     -22.6077      1.00000
     31     -22.5790      1.00000
     32     -22.5185      1.00000
     33     -22.4803      1.00000
     34     -22.4267      1.00000
     35     -22.4088      1.00000
     36     -22.3729      1.00000
     37     -22.3614      1.00000
     38     -22.3302      1.00000
     39     -22.3051      1.00000
     40     -22.2953      1.00000
     41     -22.2833      1.00000
     42     -22.2715      1.00000
     43     -22.2315      1.00000
     44     -22.1959      1.00000
     45     -21.9342      1.00000
     46     -21.9301      1.00000
     47     -21.9292      1.00000
     48     -21.9188      1.00000
     49     -21.9131      1.00000
     50     -21.9118      1.00000
     51     -21.8965      1.00000
     52     -21.8949      1.00000
     53     -21.8929      1.00000
     54     -21.8926      1.00000
     55     -21.8728      1.00000
     56     -21.8706      1.00000
     57     -21.8510      1.00000
     58     -21.8178      1.00000
     59     -21.7749      1.00000
     60     -21.7592      1.00000
     61     -21.7385      1.00000
     62     -21.7260      1.00000
     63     -21.7073      1.00000
     64     -21.6901      1.00000
     65     -21.6304      1.00000
     66     -21.5861      1.00000
     67     -21.5685      1.00000
     68     -21.5600      1.00000
     69     -21.5440      1.00000
     70     -21.4863      1.00000
     71     -21.4712      1.00000
     72     -21.4648      1.00000
     73     -21.4550      1.00000
     74     -21.4422      1.00000
     75     -21.4311      1.00000
     76     -21.4107      1.00000
     77     -21.3842      1.00000
     78     -21.3698      1.00000
     79     -21.3496      1.00000
     80     -21.3059      1.00000
     81     -21.2553      1.00000
     82     -21.2171      1.00000
     83     -21.1930      1.00000
     84     -21.1627      1.00000
     85     -21.1428      1.00000
     86     -21.1387      1.00000
     87     -21.1304      1.00000
     88     -21.1084      1.00000
     89     -21.1041      1.00000
     90     -21.0945      1.00000
     91     -21.0874      1.00000
     92     -21.0768      1.00000
     93     -21.0706      1.00000
     94     -21.0576      1.00000
     95     -21.0492      1.00000
     96     -21.0451      1.00000
     97     -21.0375      1.00000
     98     -21.0260      1.00000
     99     -21.0202      1.00000
    100     -21.0161      1.00000
    101     -21.0079      1.00000
    102     -20.9859      1.00000
    103     -20.9817      1.00000
    104     -20.9802      1.00000
    105     -20.9614      1.00000
    106     -20.9535      1.00000
    107     -20.9353      1.00000
    108     -20.9080      1.00000
    109     -20.8532      1.00000
    110     -20.8476      1.00000
    111     -20.8194      1.00000
    112     -20.8178      1.00000
    113     -20.8035      1.00000
    114     -20.7991      1.00000
    115     -20.7879      1.00000
    116     -20.7410      1.00000
    117     -20.6864      1.00000
    118     -20.6740      1.00000
    119     -20.6430      1.00000
    120     -20.6332      1.00000
    121     -20.6208      1.00000
    122     -20.6201      1.00000
    123     -20.6149      1.00000
    124     -20.6039      1.00000
    125     -20.0038      1.00000
    126     -19.8946      1.00000
    127     -19.7278      1.00000
    128     -19.5797      1.00000
    129     -13.6473      1.00000
    130     -13.6409      1.00000
    131     -13.6376      1.00000
    132     -13.6269      1.00000
    133     -13.6237      1.00000
    134     -13.6225      1.00000
    135     -13.6198      1.00000
    136     -13.6168      1.00000
    137     -13.6129      1.00000
    138     -13.6116      1.00000
    139     -13.6093      1.00000
    140     -13.6033      1.00000
    141     -13.6003      1.00000
    142     -13.5985      1.00000
    143     -13.5929      1.00000
    144     -13.5901      1.00000
    145     -13.5809      1.00000
    146     -13.5749      1.00000
    147     -13.5716      1.00000
    148     -13.5682      1.00000
    149     -13.5648      1.00000
    150     -13.5642      1.00000
    151     -13.5543      1.00000
    152     -13.5496      1.00000
    153     -13.5491      1.00000
    154     -13.5428      1.00000
    155     -13.5352      1.00000
    156     -13.5344      1.00000
    157     -13.5298      1.00000
    158     -13.5282      1.00000
    159     -13.5204      1.00000
    160     -13.4991      1.00000
    161     -13.4959      1.00000
    162     -13.4871      1.00000
    163     -13.4832      1.00000
    164     -13.4653      1.00000
    165     -13.4623      1.00000
    166     -13.4435      1.00000
    167     -13.4139      1.00000
    168     -13.3306      1.00000
    169     -13.3121      1.00000
    170     -13.2192      1.00000
    171     -13.0350      1.00000
    172     -13.0101      1.00000
    173     -12.9883      1.00000
    174     -12.9858      1.00000
    175     -12.9500      1.00000
    176     -12.9052      1.00000
    177     -11.5981      1.00000
    178     -11.4491      1.00000
    179     -11.4222      1.00000
    180     -11.3082      1.00000
    181     -11.0277      1.00000
    182     -10.9175      1.00000
    183     -10.8882      1.00000
    184     -10.8253      1.00000
    185     -10.7846      1.00000
    186     -10.7795      1.00000
    187     -10.7254      1.00000
    188     -10.6890      1.00000
    189     -10.6184      1.00000
    190     -10.5934      1.00000
    191     -10.5798      1.00000
    192     -10.4523      1.00000
    193     -10.2026      1.00000
    194     -10.1371      1.00000
    195     -10.0958      1.00000
    196     -10.0708      1.00000
    197     -10.0079      1.00000
    198      -9.9855      1.00000
    199      -9.9541      1.00000
    200      -9.8979      1.00000
    201      -9.8683      1.00000
    202      -9.8278      1.00000
    203      -9.7771      1.00000
    204      -9.7177      1.00000
    205      -9.2611      1.00000
    206      -9.0906      1.00000
    207      -8.9769      1.00000
    208      -8.9735      1.00000
    209      -8.9415      1.00000
    210      -8.9050      1.00000
    211      -8.8729      1.00000
    212      -8.8368      1.00000
    213      -8.8026      1.00000
    214      -8.7739      1.00000
    215      -8.7248      1.00000
    216      -8.6682      1.00000
    217      -8.5824      1.00000
    218      -8.4866      1.00000
    219      -8.4143      1.00000
    220      -8.3905      1.00000
    221      -8.2251      1.00000
    222      -8.1681      1.00000
    223      -8.1206      1.00000
    224      -8.0659      1.00000
    225      -8.0391      1.00000
    226      -8.0302      1.00000
    227      -8.0126      1.00000
    228      -8.0088      1.00000
    229      -7.9807      1.00000
    230      -7.9609      1.00000
    231      -7.9474      1.00000
    232      -7.9264      1.00000
    233      -7.8888      1.00000
    234      -7.8803      1.00000
    235      -7.8649      1.00000
    236      -7.8539      1.00000
    237      -7.8289      1.00000
    238      -7.8056      1.00000
    239      -7.7680      1.00000
    240      -7.7480      1.00000
    241      -7.7229      1.00000
    242      -7.7127      1.00000
    243      -7.6502      1.00000
    244      -7.6134      1.00000
    245      -7.6039      1.00000
    246      -7.5646      1.00000
    247      -7.5399      1.00000
    248      -7.5071      1.00000
    249      -7.4898      1.00000
    250      -7.4720      1.00000
    251      -7.4539      1.00000
    252      -7.3902      1.00000
    253      -7.3350      1.00000
    254      -7.3082      1.00000
    255      -7.2934      1.00000
    256      -6.9027      1.00000
    257      -6.8976      1.00000
    258      -6.8744      1.00000
    259      -6.8593      1.00000
    260      -6.8487      1.00000
    261      -6.8380      1.00000
    262      -6.8131      1.00000
    263      -6.8023      1.00000
    264      -6.7838      1.00000
    265      -6.7626      1.00000
    266      -6.7119      1.00000
    267      -6.7025      1.00000
    268      -6.6704      1.00000
    269      -6.6628      1.00000
    270      -6.6523      1.00000
    271      -6.6363      1.00000
    272      -6.6102      1.00000
    273      -6.5880      1.00000
    274      -6.5603      1.00000
    275      -6.5140      1.00000
    276      -6.4983      1.00000
    277      -6.4821      1.00000
    278      -6.4620      1.00000
    279      -6.4507      1.00000
    280      -6.4302      1.00000
    281      -6.4153      1.00000
    282      -6.4002      1.00000
    283      -6.3846      1.00000
    284      -6.3519      1.00000
    285      -6.3325      1.00000
    286      -6.3293      1.00000
    287      -6.3105      1.00000
    288      -6.3020      1.00000
    289      -6.2677      1.00000
    290      -6.2310      1.00000
    291      -6.2219      1.00000
    292      -6.2116      1.00000
    293      -6.1955      1.00000
    294      -6.1789      1.00000
    295      -6.1590      1.00000
    296      -6.1460      1.00000
    297      -6.1328      1.00000
    298      -6.0887      1.00000
    299      -6.0733      1.00000
    300      -6.0563      1.00000
    301      -6.0130      1.00000
    302      -5.9472      1.00000
    303      -5.9183      1.00000
    304      -5.9077      1.00000
    305      -5.8481      1.00000
    306      -5.8349      1.00000
    307      -5.7959      1.00000
    308      -5.7527      1.00000
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    680      10.6860      0.00000
 Fermi energy:         2.3208555374

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7818      1.00000
      3     -23.7382      1.00000
      4     -23.6809      1.00000
      5     -23.6706      1.00000
      6     -23.6445      1.00000
      7     -23.5521      1.00000
      8     -23.5009      1.00000
      9     -23.4011      1.00000
     10     -23.3692      1.00000
     11     -23.3398      1.00000
     12     -23.3122      1.00000
     13     -23.2926      1.00000
     14     -23.2595      1.00000
     15     -23.2320      1.00000
     16     -23.2142      1.00000
     17     -23.1044      1.00000
     18     -23.0720      1.00000
     19     -23.0507      1.00000
     20     -23.0371      1.00000
     21     -23.0273      1.00000
     22     -23.0080      1.00000
     23     -23.0003      1.00000
     24     -22.9739      1.00000
     25     -22.9202      1.00000
     26     -22.8878      1.00000
     27     -22.8746      1.00000
     28     -22.8673      1.00000
     29     -22.6587      1.00000
     30     -22.6072      1.00000
     31     -22.5788      1.00000
     32     -22.5176      1.00000
     33     -22.4801      1.00000
     34     -22.4266      1.00000
     35     -22.4088      1.00000
     36     -22.3729      1.00000
     37     -22.3612      1.00000
     38     -22.3295      1.00000
     39     -22.3044      1.00000
     40     -22.2943      1.00000
     41     -22.2811      1.00000
     42     -22.2700      1.00000
     43     -22.2298      1.00000
     44     -22.1936      1.00000
     45     -21.9342      1.00000
     46     -21.9301      1.00000
     47     -21.9292      1.00000
     48     -21.9188      1.00000
     49     -21.9131      1.00000
     50     -21.9118      1.00000
     51     -21.8965      1.00000
     52     -21.8949      1.00000
     53     -21.8929      1.00000
     54     -21.8926      1.00000
     55     -21.8728      1.00000
     56     -21.8706      1.00000
     57     -21.8510      1.00000
     58     -21.8178      1.00000
     59     -21.7745      1.00000
     60     -21.7583      1.00000
     61     -21.7377      1.00000
     62     -21.7250      1.00000
     63     -21.7062      1.00000
     64     -21.6894      1.00000
     65     -21.6291      1.00000
     66     -21.5859      1.00000
     67     -21.5684      1.00000
     68     -21.5599      1.00000
     69     -21.5438      1.00000
     70     -21.4860      1.00000
     71     -21.4711      1.00000
     72     -21.4647      1.00000
     73     -21.4549      1.00000
     74     -21.4422      1.00000
     75     -21.4310      1.00000
     76     -21.4106      1.00000
     77     -21.3841      1.00000
     78     -21.3696      1.00000
     79     -21.3494      1.00000
     80     -21.3056      1.00000
     81     -21.2551      1.00000
     82     -21.2170      1.00000
     83     -21.1930      1.00000
     84     -21.1626      1.00000
     85     -21.1427      1.00000
     86     -21.1387      1.00000
     87     -21.1303      1.00000
     88     -21.1084      1.00000
     89     -21.1040      1.00000
     90     -21.0943      1.00000
     91     -21.0874      1.00000
     92     -21.0766      1.00000
     93     -21.0704      1.00000
     94     -21.0576      1.00000
     95     -21.0491      1.00000
     96     -21.0450      1.00000
     97     -21.0375      1.00000
     98     -21.0260      1.00000
     99     -21.0201      1.00000
    100     -21.0161      1.00000
    101     -21.0077      1.00000
    102     -20.9859      1.00000
    103     -20.9817      1.00000
    104     -20.9798      1.00000
    105     -20.9608      1.00000
    106     -20.9532      1.00000
    107     -20.9348      1.00000
    108     -20.9078      1.00000
    109     -20.8532      1.00000
    110     -20.8475      1.00000
    111     -20.8193      1.00000
    112     -20.8177      1.00000
    113     -20.8034      1.00000
    114     -20.7989      1.00000
    115     -20.7878      1.00000
    116     -20.7374      1.00000
    117     -20.6864      1.00000
    118     -20.6740      1.00000
    119     -20.6429      1.00000
    120     -20.6332      1.00000
    121     -20.6207      1.00000
    122     -20.6194      1.00000
    123     -20.6148      1.00000
    124     -20.5991      1.00000
    125     -19.9005      1.00000
    126     -19.7865      1.00000
    127     -19.6180      1.00000
    128     -19.4666      1.00000
    129     -13.6473      1.00000
    130     -13.6409      1.00000
    131     -13.6376      1.00000
    132     -13.6269      1.00000
    133     -13.6237      1.00000
    134     -13.6225      1.00000
    135     -13.6198      1.00000
    136     -13.6168      1.00000
    137     -13.6129      1.00000
    138     -13.6116      1.00000
    139     -13.6093      1.00000
    140     -13.6033      1.00000
    141     -13.6003      1.00000
    142     -13.5985      1.00000
    143     -13.5929      1.00000
    144     -13.5901      1.00000
    145     -13.5809      1.00000
    146     -13.5749      1.00000
    147     -13.5716      1.00000
    148     -13.5682      1.00000
    149     -13.5648      1.00000
    150     -13.5642      1.00000
    151     -13.5543      1.00000
    152     -13.5496      1.00000
    153     -13.5491      1.00000
    154     -13.5428      1.00000
    155     -13.5352      1.00000
    156     -13.5344      1.00000
    157     -13.5298      1.00000
    158     -13.5282      1.00000
    159     -13.5204      1.00000
    160     -13.4991      1.00000
    161     -13.4959      1.00000
    162     -13.4871      1.00000
    163     -13.4832      1.00000
    164     -13.4653      1.00000
    165     -13.4623      1.00000
    166     -13.4435      1.00000
    167     -13.4139      1.00000
    168     -13.3302      1.00000
    169     -13.3118      1.00000
    170     -13.2180      1.00000
    171     -13.0351      1.00000
    172     -13.0101      1.00000
    173     -12.9882      1.00000
    174     -12.9858      1.00000
    175     -12.9499      1.00000
    176     -12.9051      1.00000
    177     -11.5977      1.00000
    178     -11.4483      1.00000
    179     -11.4217      1.00000
    180     -11.3069      1.00000
    181     -11.0277      1.00000
    182     -10.9164      1.00000
    183     -10.8880      1.00000
    184     -10.8250      1.00000
    185     -10.7845      1.00000
    186     -10.7782      1.00000
    187     -10.7241      1.00000
    188     -10.6883      1.00000
    189     -10.6167      1.00000
    190     -10.5915      1.00000
    191     -10.5782      1.00000
    192     -10.4497      1.00000
    193     -10.2024      1.00000
    194     -10.1352      1.00000
    195     -10.0953      1.00000
    196     -10.0679      1.00000
    197     -10.0078      1.00000
    198      -9.9831      1.00000
    199      -9.9516      1.00000
    200      -9.8977      1.00000
    201      -9.8642      1.00000
    202      -9.8275      1.00000
    203      -9.7734      1.00000
    204      -9.7144      1.00000
    205      -9.2599      1.00000
    206      -9.0896      1.00000
    207      -8.9768      1.00000
    208      -8.9730      1.00000
    209      -8.9411      1.00000
    210      -8.9049      1.00000
    211      -8.8720      1.00000
    212      -8.8329      1.00000
    213      -8.8013      1.00000
    214      -8.7713      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.079
  0.182   2.592  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.079  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.054   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.041   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.029   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.208
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.698   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.711   0.000   5.269
  113        1.563   3.645   0.000   5.208
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.264
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.749   0.000   5.306
  138        1.556   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.724   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.284
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.695   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.293
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.293
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.822
--------------------------------------------------
tot        238.748 628.796   6.621 874.165



 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  -0.001
   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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000   0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.631   3.834

    FORLOC:  cpu time      0.0290: real time      0.0291
    FORHF :  cpu time    518.9257: real time    521.0008
    FORNL :  cpu time      0.8019: real time      0.8053
    STRESS:  cpu time      2.4281: real time      2.4384
    FORCOR:  cpu time      0.1942: real time      0.1949
    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  -14574.98145-13304.86690-14593.67960   299.19792  -194.44109   907.65128
  Hartree  8665.80218  9790.78129  8635.76817   186.92989  -162.88992   714.50758
  E(xc)   -3265.50606 -3261.20101 -3264.09478    -1.15390    -0.13433     0.29086
  Local   -9926.51914-12302.18879 -9852.16129  -485.04039   363.56064 -1618.76638
  n-local  -524.28444  -580.48991  -546.41699    15.01329     1.00073    -2.25553
  augment   648.52234   655.88400   648.77407    -3.31099     0.35329    -1.09415
  Kinetic 19640.45031 19656.61484 19643.66520    -6.97464     3.31534    -1.89612
  Fock    -3096.99072 -3093.44867 -3094.36409    -1.12580    -1.45027     1.21557
  -------------------------------------------------------------------------------------
  Total     -36.28662   -41.69476   -25.28894     3.53537     9.31440    -0.34689
  in kB     -19.18258   -22.04155   -13.36876     1.86894     4.92397    -0.18338
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.122E+01 -.446E+02 0.292E+02   -.149E+01 0.429E+02 -.289E+02   0.203E+00 0.123E+01 -.210E+00
   -.363E+01 -.748E+01 0.955E+01   0.326E+01 0.706E+01 -.949E+01   0.272E+00 0.312E+00 -.448E-01
   -.296E+02 0.479E+02 0.331E+02   0.283E+02 -.463E+02 -.324E+02   0.955E+00 -.117E+01 -.506E+00
   0.120E+01 -.113E+02 0.297E+02   -.149E+01 0.110E+02 -.292E+02   0.215E+00 0.239E+00 -.409E+00
   0.796E+01 -.751E+01 0.341E+02   -.817E+01 0.722E+01 -.335E+02   0.159E+00 0.217E+00 -.433E+00
   0.965E+01 -.279E+01 0.210E+02   -.995E+01 0.247E+01 -.206E+02   0.222E+00 0.232E+00 -.292E+00
   0.188E+02 0.338E+01 0.225E+02   -.190E+02 -.342E+01 -.221E+02   0.143E+00 0.268E-01 -.302E+00
   0.834E+01 -.710E+01 0.298E+02   -.862E+01 0.682E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.684E+01 -.487E+01 -.216E+02   -.634E+01 0.489E+01 0.212E+02   -.364E+00 -.891E-02 0.305E+00
   0.780E+01 0.113E+02 -.311E+02   -.740E+01 -.111E+02 0.304E+02   -.285E+00 -.208E+00 0.527E+00
   -.841E+01 0.211E+02 -.187E+02   0.859E+01 -.205E+02 0.184E+02   -.134E+00 -.439E+00 0.249E+00
   -.446E+00 0.667E+01 -.274E+02   0.794E+00 -.636E+01 0.268E+02   -.257E+00 -.227E+00 0.430E+00
   -.187E+02 -.681E+01 -.169E+02   0.188E+02 0.692E+01 0.166E+02   -.757E-01 -.795E-01 0.177E+00
   -.248E+02 0.205E+02 -.787E+02   0.243E+02 -.198E+02 0.767E+02   0.371E+00 -.558E+00 0.151E+01
   -.266E+01 0.119E+02 -.280E+02   0.295E+01 -.115E+02 0.276E+02   -.215E+00 -.302E+00 0.316E+00
   -.810E+01 -.267E+01 -.252E+02   0.834E+01 0.283E+01 0.246E+02   -.180E+00 -.116E+00 0.420E+00
   -.181E+02 -.729E+00 -.588E+01   0.170E+02 0.106E+01 0.512E+01   0.124E+01 -.347E+00 0.779E+00
   -.135E+02 -.777E+01 -.588E+01   0.128E+02 0.709E+01 0.483E+01   0.721E+00 0.747E+00 0.110E+01
   -.127E+02 -.772E+01 -.676E+01   0.119E+02 0.696E+01 0.607E+01   0.858E+00 0.824E+00 0.717E+00
   -.762E+01 -.885E+01 -.386E+01   0.758E+01 0.797E+01 0.334E+01   0.363E-01 0.945E+00 0.536E+00
   -.982E+01 -.680E+01 -.848E+01   0.918E+01 0.625E+01 0.753E+01   0.674E+00 0.595E+00 0.997E+00
   -.102E+02 -.561E+01 -.411E+01   0.944E+01 0.488E+01 0.333E+01   0.767E+00 0.790E+00 0.809E+00
   -.120E+02 -.589E+01 -.431E+01   0.112E+02 0.522E+01 0.363E+01   0.864E+00 0.727E+00 0.705E+00
   0.128E+02 0.840E+01 0.574E+01   -.120E+02 -.767E+01 -.483E+01   -.786E+00 -.794E+00 -.952E+00
   0.128E+02 0.477E+01 0.637E+01   -.120E+02 -.418E+01 -.567E+01   -.819E+00 -.644E+00 -.729E+00
   0.121E+02 0.451E+01 0.621E+01   -.112E+02 -.402E+01 -.536E+01   -.861E+00 -.533E+00 -.875E+00
   0.127E+02 0.925E+01 0.547E+01   -.119E+02 -.840E+01 -.475E+01   -.869E+00 -.919E+00 -.744E+00
   0.121E+02 0.834E+01 0.360E+01   -.113E+02 -.767E+01 -.295E+01   -.912E+00 -.728E+00 -.669E+00
   0.105E+02 0.275E+01 0.435E+01   -.972E+01 -.219E+01 -.363E+01   -.861E+00 -.619E+00 -.748E+00
   0.142E+02 0.634E+01 0.656E+01   -.132E+02 -.570E+01 -.575E+01   -.993E+00 -.694E+00 -.834E+00
   0.130E+02 0.764E+01 0.337E+01   -.122E+02 -.711E+01 -.278E+01   -.867E+00 -.580E+00 -.606E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.143E+02 0.204E+02   -.200E+01 0.158E+00 0.140E+00
   -.196E+02 -.167E+02 -.183E+02   0.216E+02 0.165E+02 0.181E+02   -.201E+01 0.224E+00 0.301E+00
   -.223E+02 -.123E+02 -.144E+02   0.240E+02 0.127E+02 0.143E+02   -.170E+01 -.445E+00 0.474E-01
   -.218E+02 -.793E+01 -.231E+02   0.241E+02 0.811E+01 0.225E+02   -.226E+01 -.180E+00 0.610E+00
   -.189E+02 -.997E+01 -.184E+02   0.210E+02 0.102E+02 0.177E+02   -.206E+01 -.238E+00 0.732E+00
   -.152E+02 -.139E+02 -.161E+02   0.173E+02 0.141E+02 0.155E+02   -.212E+01 -.186E+00 0.618E+00
   -.171E+02 -.138E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.436E+00 0.556E+00
   -.156E+02 -.109E+02 -.169E+02   0.178E+02 0.112E+02 0.163E+02   -.216E+01 -.379E+00 0.614E+00
   0.191E+02 0.904E+01 0.201E+02   -.213E+02 -.982E+01 -.196E+02   0.212E+01 0.777E+00 -.586E+00
   0.222E+02 0.125E+02 0.195E+02   -.242E+02 -.128E+02 -.184E+02   0.190E+01 0.260E+00 -.114E+01
   0.173E+02 0.152E+02 0.197E+02   -.194E+02 -.152E+02 -.192E+02   0.202E+01 -.552E-01 -.445E+00
   0.199E+02 0.132E+02 0.172E+02   -.219E+02 -.135E+02 -.168E+02   0.192E+01 0.266E+00 -.413E+00
   0.415E+00 0.388E+01 0.216E+02   -.639E+01 -.674E+01 -.200E+02   0.587E+01 0.283E+01 -.158E+01
   0.192E+02 0.103E+02 0.168E+02   -.212E+02 -.106E+02 -.163E+02   0.201E+01 0.286E+00 -.486E+00
   0.207E+02 0.120E+02 0.203E+02   -.229E+02 -.122E+02 -.196E+02   0.217E+01 0.269E+00 -.618E+00
   0.184E+02 0.120E+02 0.171E+02   -.205E+02 -.124E+02 -.166E+02   0.205E+01 0.334E+00 -.599E+00
   -.703E+01 0.221E+01 -.222E+02   0.971E+01 -.326E+01 0.207E+02   -.265E+01 0.105E+01 0.148E+01
   0.618E+01 0.329E+01 -.331E+02   0.496E+00 -.419E+01 0.289E+02   -.658E+01 0.891E+00 0.408E+01
   -.108E+02 0.122E+02 -.239E+02   0.130E+02 -.119E+02 0.217E+02   -.223E+01 -.283E+00 0.225E+01
   -.121E+02 0.666E+01 -.265E+02   0.143E+02 -.648E+01 0.238E+02   -.218E+01 -.173E+00 0.265E+01
   -.846E+01 0.748E+01 -.255E+02   0.106E+02 -.745E+01 0.228E+02   -.210E+01 -.265E-01 0.259E+01
   -.139E+02 0.736E+01 -.300E+02   0.148E+02 -.763E+01 0.264E+02   -.860E+00 0.263E+00 0.353E+01
   -.541E+01 0.116E+02 -.242E+02   0.779E+01 -.113E+02 0.215E+02   -.234E+01 -.242E+00 0.270E+01
   -.575E+01 0.110E+02 -.241E+02   0.796E+01 -.106E+02 0.215E+02   -.218E+01 -.363E+00 0.253E+01
   0.111E+02 -.132E+02 0.272E+02   -.133E+02 0.128E+02 -.248E+02   0.211E+01 0.405E+00 -.238E+01
   0.104E+02 -.850E+01 0.210E+02   -.127E+02 0.845E+01 -.186E+02   0.223E+01 0.564E-01 -.237E+01
   0.512E+01 -.436E+01 0.238E+02   -.752E+01 0.446E+01 -.216E+02   0.238E+01 -.913E-01 -.220E+01
   0.577E+01 -.113E+02 0.262E+02   -.848E+01 0.110E+02 -.235E+02   0.267E+01 0.305E+00 -.261E+01
   0.363E+01 -.154E+02 0.254E+02   -.615E+01 0.145E+02 -.229E+02   0.249E+01 0.901E+00 -.244E+01
   0.678E+01 -.642E+01 0.263E+02   -.915E+01 0.629E+01 -.237E+02   0.233E+01 0.131E+00 -.257E+01
   0.119E+02 -.687E+01 0.275E+02   -.141E+02 0.684E+01 -.247E+02   0.221E+01 0.335E-01 -.281E+01
   0.825E+01 -.106E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.213E+01 0.127E+00 -.270E+01
   0.334E+01 -.142E+02 0.855E+01   -.647E+01 0.138E+02 -.226E+01   0.309E+01 0.331E+00 -.620E+01
   -.554E+01 -.713E+01 -.123E+02   0.235E+01 0.583E+01 0.148E+02   0.316E+01 0.128E+01 -.243E+01
   -.440E+00 -.138E+02 -.158E+02   -.270E+01 0.120E+02 0.179E+02   0.309E+01 0.180E+01 -.203E+01
   0.132E+01 -.194E+02 -.135E+02   -.431E+01 0.172E+02 0.152E+02   0.294E+01 0.223E+01 -.166E+01
   0.171E+01 -.214E+02 -.115E+02   -.486E+01 0.194E+02 0.133E+02   0.309E+01 0.204E+01 -.186E+01
   0.550E+01 -.160E+02 -.129E+02   -.872E+01 0.141E+02 0.148E+02   0.317E+01 0.187E+01 -.183E+01
   0.247E+01 -.132E+02 -.107E+02   -.582E+01 0.112E+02 0.128E+02   0.330E+01 0.195E+01 -.206E+01
   0.108E+01 -.177E+02 -.108E+02   -.455E+01 0.158E+02 0.128E+02   0.342E+01 0.191E+01 -.193E+01
   -.116E+01 0.141E+02 0.159E+02   0.449E+01 -.123E+02 -.176E+02   -.328E+01 -.184E+01 0.162E+01
   -.453E+00 0.155E+02 0.991E+01   0.356E+01 -.135E+02 -.118E+02   -.305E+01 -.199E+01 0.187E+01
   0.144E+02 0.210E+02 0.202E+02   -.687E+01 -.184E+02 -.208E+02   -.743E+01 -.250E+01 0.598E+00
   -.146E+01 0.159E+02 0.102E+02   0.474E+01 -.143E+02 -.123E+02   -.322E+01 -.153E+01 0.205E+01
   0.427E+00 0.157E+02 0.137E+02   0.284E+01 -.138E+02 -.157E+02   -.322E+01 -.185E+01 0.192E+01
   -.263E+01 0.186E+02 0.812E+01   0.595E+01 -.167E+02 -.105E+02   -.327E+01 -.183E+01 0.236E+01
   -.266E+01 0.265E+02 0.147E+02   0.512E+01 -.237E+02 -.160E+02   -.241E+01 -.272E+01 0.126E+01
   -.646E-01 0.158E+02 0.147E+02   0.323E+01 -.136E+02 -.167E+02   -.312E+01 -.211E+01 0.196E+01
   0.675E+02 0.637E+02 -.161E+02   -.795E+02 -.767E+02 0.225E+02   0.964E+01 0.106E+02 -.519E+01
   0.673E+02 0.652E+02 -.234E+02   -.797E+02 -.783E+02 0.298E+02   0.100E+02 0.107E+02 -.520E+01
   0.658E+02 0.689E+02 -.168E+02   -.784E+02 -.819E+02 0.235E+02   0.101E+02 0.105E+02 -.542E+01
   0.653E+02 0.680E+02 -.202E+02   -.779E+02 -.806E+02 0.269E+02   0.102E+02 0.102E+02 -.548E+01
   0.478E+01 0.892E+02 -.282E+02   -.265E+02 -.105E+03 0.341E+02   0.177E+02 0.128E+02 -.483E+01
   0.596E+02 0.639E+02 -.238E+02   -.721E+02 -.771E+02 0.308E+02   0.101E+02 0.107E+02 -.569E+01
   0.640E+02 0.646E+02 -.174E+02   -.769E+02 -.774E+02 0.242E+02   0.104E+02 0.104E+02 -.553E+01
   0.629E+02 0.653E+02 -.230E+02   -.757E+02 -.782E+02 0.294E+02   0.103E+02 0.105E+02 -.516E+01
   -.668E+02 -.650E+02 0.147E+02   0.796E+02 0.778E+02 -.213E+02   -.104E+02 -.104E+02 0.533E+01
   -.678E+02 -.715E+02 0.174E+02   0.804E+02 0.833E+02 -.237E+02   -.102E+02 -.962E+01 0.515E+01
   -.684E+02 -.625E+02 0.200E+02   0.809E+02 0.745E+02 -.262E+02   -.101E+02 -.972E+01 0.509E+01
   -.719E+02 -.482E+02 0.827E+01   0.848E+02 0.602E+02 -.145E+02   -.104E+02 -.975E+01 0.509E+01
   -.635E+02 -.617E+02 0.209E+02   0.762E+02 0.744E+02 -.274E+02   -.102E+02 -.104E+02 0.533E+01
   -.591E+02 -.722E+02 0.241E+02   0.714E+02 0.862E+02 -.308E+02   -.992E+01 -.113E+02 0.541E+01
   -.602E+02 -.714E+02 0.269E+02   0.735E+02 0.847E+02 -.341E+02   -.107E+02 -.107E+02 0.587E+01
   -.586E+02 -.628E+02 0.216E+02   0.714E+02 0.756E+02 -.283E+02   -.103E+02 -.105E+02 0.542E+01
   -.356E+02 -.512E+02 -.741E+02   0.438E+02 0.563E+02 0.899E+02   -.661E+01 -.407E+01 -.128E+02
   -.652E+01 -.462E+02 -.104E+03   0.790E+01 0.561E+02 0.121E+03   -.112E+01 -.804E+01 -.143E+02
   -.358E+02 -.408E+02 -.909E+02   0.431E+02 0.488E+02 0.107E+03   -.592E+01 -.649E+01 -.132E+02
   -.300E+02 -.541E+02 -.900E+02   0.365E+02 0.627E+02 0.106E+03   -.527E+01 -.698E+01 -.133E+02
   -.301E+02 -.525E+02 -.867E+02   0.373E+02 0.605E+02 0.103E+03   -.585E+01 -.649E+01 -.132E+02
   -.293E+02 -.427E+02 -.905E+02   0.370E+02 0.505E+02 0.107E+03   -.619E+01 -.629E+01 -.130E+02
   -.237E+02 -.405E+02 -.838E+02   0.306E+02 0.484E+02 0.997E+02   -.564E+01 -.642E+01 -.129E+02
   -.304E+02 -.460E+02 -.845E+02   0.381E+02 0.537E+02 0.100E+03   -.626E+01 -.624E+01 -.127E+02
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 -----------------------------------------------------------------------------------------------
   0.375E+01 -.916E+00 0.102E+02   -.668E-12 0.401E-12 0.474E-12   -.372E+01 0.107E+01 -.933E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58292      2.55466      4.98846        -0.000525     -0.000900     -0.000127
      1.61264     -1.00627     11.85987        -0.000842      0.000411      0.000731
      1.73473     10.31084      4.94754         0.004168     -0.002261     -0.001625
     -0.18923      6.50401     11.88816        -0.001650      0.000514      0.000766
     10.92717      2.63247      4.98478         0.000023      0.000148     -0.000256
      8.94451     -1.00800     11.83941        -0.000608     -0.001150     -0.000528
      9.20558     10.17965      4.97514         0.000774     -0.001539      0.000202
      7.14922      6.51018     11.84895        -0.000430     -0.000473     -0.000487
     -0.00723      1.19864      1.91460        -0.000899      0.000536     -0.000064
     -1.96935     -2.42396      8.76396         0.003376      0.001452     -0.001162
     -1.87032      8.75774      1.90671        -0.000065      0.000427      0.000273
     -3.84812      5.09320      8.78226         0.000985      0.000923     -0.001032
      7.17936      1.16995      1.96778        -0.001515     -0.001231      0.001669
      5.27058     -2.36927      8.64997         0.000352      0.000184     -0.000963
      5.45775      8.74585      1.91085        -0.000307     -0.000519     -0.000562
      3.45516      5.07096      8.77200        -0.000423      0.000236      0.000026
      1.86721     -5.26424     12.33397        -0.002482     -0.002032      0.000147
      2.02804      5.95107      5.47551         0.000455      0.000562     -0.000751
      0.05152      2.30294     12.33796         0.000004      0.001810      0.000802
     11.23425     -1.60896      5.46001         0.001886     -0.001242     -0.001753
      9.16877     -5.24001     12.33136        -0.000561      0.000016      0.000424
      9.35883      5.93351      5.45959         0.000702     -0.000710     -0.000123
      7.38195      2.27935     12.34596         0.001228     -0.000733      0.000129
     -0.29603      5.45242      1.41843        -0.000164      0.000161      0.000433
     -2.27667      1.82490      8.29025         0.000784      0.000565     -0.000058
     -2.12395     12.94577      1.40329        -0.000509     -0.000452     -0.001653
     -4.09701      9.27224      8.30419        -0.000297     -0.000370     -0.000732
      7.01384      5.44044      1.43008        -0.001453     -0.000077      0.000991
      5.03284      1.78097      8.31352        -0.000315     -0.000803      0.000318
      5.23239     12.95878      1.42126        -0.000928     -0.000636     -0.000603
      3.21782      9.34849      8.27725         0.000164     -0.000259     -0.000408
      3.82528      5.41367      1.14997         0.000046      0.000993      0.001140
      1.82388      1.75836      8.09131        -0.001542      0.002219     -0.001399
      2.01797     12.91806      1.19268        -0.002438      0.000101      0.003099
      0.00740      9.31337      8.00955         0.004002      0.001072      0.002197
     11.15753      5.38932      1.17268         0.000194     -0.001263      0.000589
      9.19584      1.74282      8.06409         0.000324     -0.002896      0.003320
      9.34807     12.92152      1.15144        -0.000363      0.001026     -0.000754
      7.36318      9.24201      8.06458        -0.001183     -0.001278      0.000556
     -0.23094     -1.52238      5.71424        -0.001307      0.003503      0.000350
     -2.28682     -5.15915     12.54364        -0.001039      0.000465     -0.000297
     -2.10246      5.97838      5.70619         0.000882      0.000914     -0.001392
     -4.07248      2.34243     12.58139        -0.005133     -0.002101     -0.001038
      7.13400     -1.56393      5.72885         0.005460      0.001601     -0.000087
      5.04693     -5.19697     12.60483         0.000194     -0.000455      0.001125
      5.22048      5.99060      5.71917        -0.001087      0.000280     -0.000886
      3.24675      2.34159     12.58321        -0.000015      0.000079     -0.003380
      3.76787      2.44905      1.01820        -0.003774      0.005670      0.002180
      1.76283     -1.20566      8.07501         0.000492      0.002038      0.000001
      1.97730      9.93722      1.07731        -0.003347     -0.000636      0.001724
     -0.03515      6.32128      7.95906        -0.000364      0.002288     -0.001741
     11.10673      2.40097      1.08334        -0.000821      0.001100      0.000291
      9.23261     -1.24051      7.97317         0.002708     -0.002070     -0.000300
      9.29580      9.93242      1.07280        -0.002160     -0.000377      0.001804
      7.31351      6.26576      7.95698         0.002123     -0.001783     -0.000097
     -0.22612      1.45826      5.81169        -0.001275      0.003207     -0.001856
     -2.22716     -2.18360     12.66429        -0.000825      0.000768      0.002911
     -2.07958      8.95858      5.78041         0.005422     -0.000727     -0.004665
     -4.02640      5.30862     12.69293        -0.002421     -0.000678      0.000884
      7.08849      1.43399      5.82672         0.000657     -0.001394      0.000270
      5.09803     -2.20923     12.69515        -0.000876      0.000262      0.001401
      5.28665      8.97935      5.80367         0.000540     -0.000690      0.001207
      3.28664      5.32933     12.66594        -0.000850      0.001131     -0.001251
      3.60700     -0.16187      2.70846        -0.000264      0.000276     -0.000212
      1.60256     -3.84284      9.63145         0.002146      0.001395     -0.000421
      1.83243      7.32691      2.73984        -0.001687      0.001417     -0.000275
     -0.15402      3.71499      9.62463        -0.000054      0.001292     -0.001450
     10.96156     -0.20682      2.74740         0.000455     -0.001834     -0.000095
      8.98124     -3.85122      9.62162        -0.000435     -0.001481      0.001060
      9.15550      7.31624      2.74137         0.004105     -0.006730     -0.003344
      7.16828      3.65068      9.62485         0.001423      0.001342      0.003700
     -0.09269      4.06644      4.14364         0.000786      0.000778     -0.000769
     -2.08019      0.43109     11.00585        -0.000065     -0.000295     -0.000422
     -1.90898     11.52780      4.09688         0.002242      0.000015      0.001341
     -3.88252      7.91835     11.02185         0.002952     -0.001244      0.001629
      7.21518      4.05696      4.15467         0.000511     -0.000435      0.001009
      5.25329      0.40404     11.03509        -0.000182     -0.000674      0.001408
      5.53774     11.58090      4.12196         0.001855     -0.000793      0.000364
      3.43687      7.93755     10.99844        -0.000696      0.001138     -0.000479
     -1.75451     -1.98290      5.83821         0.002042     -0.002146     -0.004820
     -3.80701     -5.62082     12.68274        -0.000130      0.000503     -0.001085
     -3.62884      5.53269      5.84455        -0.000272      0.001319     -0.000891
     -5.59899      1.90342     12.72457         0.001390     -0.001393     -0.000382
      5.70104     -2.16250      5.92320         0.000043     -0.000820     -0.000507
      3.52658     -5.66194     12.74188         0.000578     -0.000732      0.000700
      3.69295      5.55982      5.86682        -0.000084     -0.000087      0.002025
      1.71883      1.90189     12.71196        -0.001067      0.002230     -0.000244
      5.35507      5.85118      1.02551         0.000261      0.000314      0.001085
      3.36130      2.16251      7.95835         0.002315      0.002463     -0.001067
      3.55555     13.33523      1.05803        -0.000354     -0.000506      0.000766
      1.54588      9.71749      7.89846        -0.001401      0.000709     -0.001293
     12.68373      5.83325      1.03724        -0.001309      0.000343     -0.000537
     10.70751      2.23862      7.91515        -0.000752     -0.000040      0.000260
     10.86842     13.37184      0.99138        -0.001235      0.000366     -0.001528
      8.89052      9.67336      7.92680         0.001394     -0.000073      0.000506
      3.90588      1.37728      2.20111        -0.001860     -0.000993      0.001350
      1.71210     -2.23853      9.33659        -0.001206      0.000577      0.001068
      2.10030      8.88904      2.30934        -0.000202      0.001497     -0.001682
      0.08085      5.29301      9.21715        -0.000454      0.001305     -0.001003
     11.22764      1.36360      2.32864        -0.001239     -0.001579      0.001528
      9.31550     -2.29333      9.21204         0.001325     -0.001683      0.000301
      9.41141      8.88273      2.30834        -0.000211     -0.001417      0.002046
      7.44882      5.21202      9.18712         0.001223     -0.002494      0.000018
     -0.33963      2.49831      4.56551        -0.000250      0.002228     -0.000279
     -2.35116     -1.13296     11.43211         0.001605      0.001490     -0.000344
     -2.30584      9.97207      4.53459         0.000701      0.003122      0.001892
     -4.17316      6.36343     11.46558        -0.000019      0.001358      0.000004
      6.97277      2.49188      4.59112         0.000349     -0.000787      0.001621
      4.97013     -1.15584     11.46667        -0.002239      0.001060      0.002186
      5.21392     10.02563      4.56215         0.000379     -0.001852     -0.001126
      3.17139      6.36584     11.41769        -0.002252      0.000510     -0.000473
      5.02824      2.39771      0.06186         0.000643     -0.000709     -0.001702
      3.10780     -1.32835      7.29786        -0.002257     -0.000672      0.000029
      3.23968      9.86605      0.11552         0.001402      0.002019      0.000053
      1.22853      6.22615      7.00258        -0.000577      0.001414     -0.000535
     12.36080      2.31544      0.11343         0.000868     -0.001775      0.001024
     10.49808     -1.34268      7.01921         0.002905     -0.002686     -0.001562
     10.55247      9.84266      0.11030        -0.000955     -0.001160      0.002335
      8.56764      6.19690      6.98793        -0.000282     -0.002365      0.000554
     -1.49993      1.55103      6.75732        -0.001181      0.002733      0.001397
     -3.47509     -2.11022     13.64294         0.000262      0.001559     -0.002007
     -3.31495      8.99381      6.77881        -0.001966     -0.000134      0.002983
     -5.29502      5.34216     13.63951        -0.000336     -0.000627      0.001034
      5.83584      1.54288      6.79177        -0.000251     -0.000753      0.001184
      3.84934     -2.12828     13.66929        -0.001331     -0.000890      0.003656
      4.02408      9.06843      6.75793        -0.000108     -0.000334     -0.001613
      2.02575      5.41709     13.62583        -0.001785     -0.000734     -0.000045
      4.85545     -1.05837      2.12144        -0.000656     -0.000630     -0.000049
      2.84383     -4.63985      8.92813         0.000067      0.002024      0.000663
      3.05776      6.46449      2.09459        -0.002559      0.000393      0.000276
      1.09225      2.88063      8.99362        -0.000596      0.001323      0.001282
     12.18664     -1.07031      2.10736        -0.001177     -0.001005     -0.000898
     10.19763     -4.75755      9.02404         0.000829     -0.004093      0.003165
     10.38138      6.44150      2.11295        -0.002099     -0.000195      0.001787
      8.39370      2.76286      9.01744        -0.000320     -0.001020      0.003814
     -1.33526      4.91933      4.76704         0.001017      0.002468     -0.001596
     -3.31559      1.29099     11.62927         0.001073      0.000174     -0.002341
     -3.06796     12.47206      4.76751         0.009574      0.007481      0.002434
     -5.10178      8.82601     11.61216         0.001658      0.000919     -0.000528
      5.99037      4.93465      4.77859        -0.000233     -0.000132      0.001284
      4.02867      1.29128     11.64918        -0.001870      0.001531      0.000873
      7.99910     -2.49281      4.73213         0.003737     -0.001041     -0.000238
      2.21833      8.80139     11.64896        -0.000137      0.001268     -0.002116
      3.63846     -0.05285      4.27533        -0.002854     -0.000944     -0.001181
      1.74890     -3.95065     11.21746         0.000085      0.000182      0.000752
      1.92140      7.26469      4.33402         0.001326     -0.000646      0.001711
     -0.07350      3.64473     11.22399        -0.000421      0.001773     -0.000586
     11.05639     -0.27079      4.34444        -0.000262     -0.000936     -0.000249
      9.03417     -3.89964     11.22323        -0.002882     -0.000535      0.000720
      9.24896      7.26710      4.33853        -0.002557     -0.000011      0.001054
      7.25097      3.61020     11.22375        -0.000637     -0.000902      0.000345
     -0.17271      4.12302      2.54412         0.000405      0.000644     -0.002836
     -2.15736      0.49105      9.40956         0.001372      0.000761      0.000066
     -2.09721     11.59259      2.49720        -0.000303      0.000307      0.000898
     -3.96058      7.93702      9.42284         0.001315     -0.001342      0.000244
      7.11810      4.10854      2.55566        -0.000829     -0.000149      0.001502
      5.18730      0.46111      9.44077        -0.001136     -0.000568      0.001039
      5.43626     11.61379      2.51921         0.000475     -0.001417     -0.001040
      3.34201      8.00977      9.40330         0.000704     -0.000372     -0.000877
      3.65482      3.90950      1.72914        -0.001717     -0.004027      0.001254
      1.57599      0.28880      8.73130         0.001787      0.001340     -0.001706
      1.86126     11.40434      1.76419        -0.002319      0.001020     -0.000286
     -0.16890      7.80581      8.61152        -0.000967      0.001654     -0.001445
     11.00264      3.87953      1.75838         0.000467      0.000723     -0.001381
      9.12884      0.23353      8.66282         0.003334     -0.002409     -0.001505
      9.19304     11.41252      1.73707        -0.000848     -0.000246     -0.001476
      7.20574      7.73172      8.65138         0.001107     -0.001773      0.000173
     -0.11171     -0.00827      5.12467         0.000295      0.002175      0.001400
     -2.13823     -3.64827     11.95828         0.000938     -0.000847     -0.002896
     -1.94272      7.47814      5.10844        -0.000846      0.003650      0.000137
     -3.89681      3.84550     11.98807         0.000713      0.000216      0.000464
      7.19225     -0.03199      5.14734        -0.000325     -0.001490      0.000953
      5.19504     -3.68679     12.02419        -0.001461      0.000327      0.001885
      5.38633      7.49766      5.13041         0.000726      0.000668      0.001413
      3.39972      3.85031     11.99547        -0.000007      0.000544     -0.001351
      1.30441      4.54368      4.74364         0.000693      0.000407     -0.001883
     -0.67930      0.89935     11.60732         0.000296      0.001590      0.002060
     -0.46123     11.84839      4.59848         0.005999     -0.001163     -0.004755
     -2.47053      8.35822     11.62137        -0.000836     -0.001489     -0.000582
      8.62819      4.53065      4.72671        -0.000465      0.000668      0.000213
      6.66407      0.85983     11.62955        -0.001626     -0.002545     -0.000259
      6.96806     11.99689      4.70410         0.003001     -0.002396     -0.002373
      4.84858      8.38970     11.59065        -0.000757     -0.000836      0.000090
      2.22317     -0.66862      2.07353        -0.000734      0.001634     -0.001263
      0.20745     -4.36121      9.05337        -0.000314     -0.001067      0.000316
      0.42325      6.86268      2.14897        -0.000927      0.000457      0.001233
     -1.55167      3.23084      9.02690         0.000640      0.001414      0.000804
      9.55367     -0.66547      2.15311        -0.001558     -0.001000     -0.000268
      7.57384     -4.29209      9.01313        -0.000302     -0.000877     -0.000571
      7.74455      6.84656      2.16318        -0.001447      0.001531     -0.000292
      5.75501      3.19958      9.04205        -0.000871     -0.002149      0.000536
      1.15497      1.77872      6.60458         0.003136      0.003458      0.002116
     -0.82211     -1.87077     13.42384        -0.001341     -0.001396     -0.001313
     -0.67772      9.30092      6.53092        -0.000434     -0.000949     -0.002018
     -2.63028      5.62985     13.46309         0.000610      0.001154      0.000206
      8.49521      1.74315      6.59491        -0.000235     -0.000990      0.000462
      6.50511     -1.89861     13.45282        -0.001823      0.000993     -0.001521
      6.68151      9.26802      6.58859         0.000848     -0.000528      0.000342
      4.68154      5.64383     13.43649        -0.001142      0.000706     -0.001176
      2.36022      2.15100      0.26064        -0.001073      0.000710     -0.000831
      0.41374     -1.51333      7.20382        -0.003770      0.000995     -0.000397
      0.58427      9.62004      0.29905         0.002078     -0.001230      0.000193
     -1.42342      5.96801      7.18668        -0.000056      0.002581     -0.001292
      9.70609      2.08499      0.32180         0.000715     -0.000747     -0.000776
      7.85984     -1.52104      7.18896         0.001018     -0.002491     -0.001060
      7.89350      9.62409      0.30629        -0.000755     -0.000321     -0.001341
      5.91031      5.96096      7.19581        -0.000190     -0.000456      0.000730
      3.84907     -1.56462      5.49505         0.000273     -0.001276     -0.000203
 -----------------------------------------------------------------------------------
    total drift:                                0.052931      0.026950      0.064268


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49932932 eV

  energy  without entropy=    -2093.49932932  energy(sigma->0) =    -2093.49932932

 d Force = 0.3563558E-04[ 0.277E-05, 0.685E-04]  d Energy = 0.3636729E-04-0.732E-06
 d Force =-0.3280662E-01[-0.329E-01,-0.327E-01]  d Ewald  =-0.3280638E-01-0.246E-06


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


    POTLOK:  cpu time      2.8741: real time      2.8832


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.769E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1916
 eigenvalue spectrum of G is  0.1916


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


    WAVPRE:  cpu time      0.0203: real time      0.1024
    FEWALD:  cpu time      0.0123: real time      0.0124

 real space projection operators:
  total allocation   :      20737.89 KBytes
  max/ min on nodes  :       1243.71        469.16

    ORTHCH:  cpu time      0.5835: real time      0.5860
    POTLOK:  cpu time      2.8716: real time      2.8807
    EDDIAG:  cpu time    275.7547: real time    276.9129
    CHARGE:  cpu time      0.1712: real time      0.1720
 writing wavefunctions
     LOOP+:  cpu time   4563.3068: real time   4608.5354


--------------------------------------- Ionic step       10  -------------------------------------------




--------------------------------------- Iteration     10(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1757: real time      0.1771
    SETDIJ:  cpu time      2.6927: real time      2.7024
    TRIAL :  cpu time    278.1115: real time    279.4068
    CORREC:  cpu time    277.1995: real time    278.4201
    CHARGE:  cpu time      0.1667: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time    558.3594: real time    560.8874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1370268E-02  (-0.1130450E-02)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3297820 magnetization       2.8714626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.88379876
  -Hartree energ DENC   =    -27092.35243106
  -exchange      EXHF   =      4808.52954000
  -V(xc)+E(xc)   XCENC  =      1971.02007622
  PAW double counting   =    319220.66669996  -318343.05455492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.20120891
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49795838 eV

  energy without entropy =    -2093.49795838  energy(sigma->0) =    -2093.49795838
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1818: real time      0.1827
    SETDIJ:  cpu time      2.6890: real time      2.6973
    TRIAL :  cpu time    275.5827: real time    276.7674
    CORREC:  cpu time    332.2522: real time    337.0172
    CHARGE:  cpu time      1.2232: real time      1.2281
    --------------------------------------------
      LOOP:  cpu time    611.9298: real time    617.9010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1130503E-02  (-0.2107685E-03)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298940 magnetization       2.8714932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.88379876
  -Hartree energ DENC   =    -27092.31567323
  -exchange      EXHF   =      4808.52723672
  -V(xc)+E(xc)   XCENC  =      1971.01908924
  PAW double counting   =    319218.24180413  -318340.62886454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.23660153
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49908888 eV

  energy without entropy =    -2093.49908888  energy(sigma->0) =    -2093.49908888
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1877: real time      0.1886
    SETDIJ:  cpu time      2.6880: real time      2.6962
    TRIAL :  cpu time    279.0262: real time    280.2588
    CORREC:  cpu time    282.2261: real time    283.8799
    CHARGE:  cpu time      0.1708: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time    564.3513: real time    567.2524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2107682E-03  (-0.4073276E-04)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3299008 magnetization       2.8714885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.88379876
  -Hartree energ DENC   =    -27092.34043433
  -exchange      EXHF   =      4808.52924025
  -V(xc)+E(xc)   XCENC  =      1971.01998654
  PAW double counting   =    319219.63461518  -318342.02252398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21410364
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49929965 eV

  energy without entropy =    -2093.49929965  energy(sigma->0) =    -2093.49929965
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1815: real time      0.1823
    SETDIJ:  cpu time      2.6867: real time      2.6951
    TRIAL :  cpu time    278.1599: real time    279.4434
    CORREC:  cpu time    281.2016: real time    282.4712
    CHARGE:  cpu time      0.1697: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time    562.4110: real time    564.9751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4072635E-04  (-0.9669012E-05)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298869 magnetization       2.8714818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.88379876
  -Hartree energ DENC   =    -27092.33660579
  -exchange      EXHF   =      4808.52900032
  -V(xc)+E(xc)   XCENC  =      1971.01986653
  PAW double counting   =    319220.13685474  -318342.52475977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21761674
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49934038 eV

  energy without entropy =    -2093.49934038  energy(sigma->0) =    -2093.49934038
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1822: real time      0.1830
    SETDIJ:  cpu time      2.6834: real time      2.6923
    TRIAL :  cpu time    332.3769: real time    336.3664
    CORREC:  cpu time    330.8335: real time    341.0064
    CHARGE:  cpu time      0.1695: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time    666.2466: real time    680.4204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9669532E-05  (-0.2831291E-05)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298862 magnetization       2.8714817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.88379876
  -Hartree energ DENC   =    -27092.33689823
  -exchange      EXHF   =      4808.52900541
  -V(xc)+E(xc)   XCENC  =      1971.01986162
  PAW double counting   =    319219.96594055  -318342.35372259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21745715
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49935005 eV

  energy without entropy =    -2093.49935005  energy(sigma->0) =    -2093.49935005
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1822: real time      0.1829
    SETDIJ:  cpu time      2.6791: real time      2.6867
    TRIAL :  cpu time    278.4851: real time    279.6174
    CORREC:  cpu time    280.4287: real time    281.5910
    CHARGE:  cpu time      0.1684: real time      0.1692
    --------------------------------------------
      LOOP:  cpu time    561.9445: real time    564.2497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2832315E-05  (-0.8613354E-06)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298895 magnetization       2.8714823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.88379876
  -Hartree energ DENC   =    -27092.33793241
  -exchange      EXHF   =      4808.52904204
  -V(xc)+E(xc)   XCENC  =      1971.01987384
  PAW double counting   =    319219.74095852  -318342.12879162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21642357
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49935288 eV

  energy without entropy =    -2093.49935288  energy(sigma->0) =    -2093.49935288
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1821: real time      0.1829
    SETDIJ:  cpu time      2.6829: real time      2.6912
    TRIAL :  cpu time    279.0502: real time    280.2477
    CORREC:  cpu time    278.3014: real time    279.5064
    EDDIAG:  cpu time    280.0265: real time    281.2320
    CHARGE:  cpu time      0.1720: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time    840.4167: real time    844.0367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8613206E-06  (-0.3457679E-06)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298905 magnetization       2.8714827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.88379876
  -Hartree energ DENC   =    -27092.33736588
  -exchange      EXHF   =      4808.52901364
  -V(xc)+E(xc)   XCENC  =      1971.01985478
  PAW double counting   =    319219.74557889  -318342.13343816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21691191
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49935374 eV

  energy without entropy =    -2093.49935374  energy(sigma->0) =    -2093.49935374
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9551


 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  -5.0351       2  -5.2476       3  -4.7004       4  -5.3181       5  -5.3595
       6  -5.3624       7  -5.2077       8  -5.3655       9  -5.3325      10  -5.2380
      11  -5.2826      12  -5.3387      13  -5.3469      14  -4.7271      15  -5.3490
      16  -5.3456      17 -70.7502      18 -70.8665      19 -70.9338      20 -70.8035
      21 -70.9008      22 -70.9063      23 -70.9034      24 -70.9339      25 -70.9006
      26 -70.7005      27 -70.8036      28 -70.9160      29 -70.8035      30 -70.9156
      31 -70.8563      32 -82.1269      33 -82.0206      34 -82.0558      35 -82.0577
      36 -82.1788      37 -82.1282      38 -82.1188      39 -82.0798      40 -81.8719
      41 -82.1348      42 -82.1114      43 -82.1402      44 -81.3981      45 -82.1363
      46 -82.1309      47 -82.1697      48 -81.9129      49 -81.4322      50 -82.1041
      51 -82.1247      52 -82.1564      53 -81.9500      54 -82.1445      55 -82.1401
      56 -82.0502      57 -82.1688      58 -81.9816      59 -82.0957      60 -82.0045
      61 -82.1190      62 -82.0700      63 -82.1627      64 -81.1453      65 -81.6016
      66 -81.7566      67 -81.8022      68 -81.7869      69 -81.7447      70 -81.8290
      71 -81.8025      72 -81.7689      73 -81.7884      74 -81.0909      75 -81.8092
      76 -81.7896      77 -81.7669      78 -81.6446      79 -81.7986      80 -63.3474
      81 -63.5732      82 -63.5658      83 -63.5854      84 -62.2054      85 -63.5661
      86 -63.5319      87 -63.5939      88 -63.5815      89 -63.4617      90 -63.5319
      91 -63.4119      92 -63.5948      93 -63.5641      94 -63.4968      95 -63.4996
      96 -64.0250      97 -64.0628      98 -64.3415      99 -64.3940     100 -64.3943
     101 -64.3117     102 -64.4091     103 -64.4178     104 -64.3417     105 -64.3996
     106 -64.0841     107 -64.3974     108 -64.3276     109 -64.3550     110 -64.3123
     111 -64.4161     112 -63.3670     113 -62.2033     114 -63.4771     115 -63.4524
     116 -63.4990     117 -63.3852     118 -63.4735     119 -63.4986     120 -63.4370
     121 -63.5152     122 -63.3734     123 -63.3878     124 -63.3407     125 -63.4623
     126 -63.3621     127 -63.4968     128 -64.0170     129 -64.1515     130 -64.2692
     131 -64.2316     132 -64.2637     133 -64.2230     134 -64.3173     135 -64.2903
     136 -64.2720     137 -64.2840     138 -63.9270     139 -64.3073     140 -64.2647
     141 -64.2901     142 -63.9226     143 -64.2740     144 -62.0235     145 -63.0980
     146 -63.1745     147 -63.2910     148 -63.2299     149 -63.2203     150 -63.2653
     151 -63.2719     152 -63.2596     153 -63.2426     154 -62.9256     155 -63.2503
     156 -63.2474     157 -63.1583     158 -63.1967     159 -63.2186     160 -64.2110
     161 -64.0136     162 -64.2060     163 -64.2035     164 -64.3127     165 -64.2276
     166 -64.2649     167 -64.2689     168 -64.1233     169 -64.2958     170 -64.1969
     171 -64.2775     172 -63.9665     173 -64.2524     174 -64.2481     175 -64.3188
     176 -63.1978     177 -63.2531     178 -61.9103     179 -63.2654     180 -63.2446
     181 -63.2455     182 -63.1387     183 -63.2512     184 -62.9645     185 -63.1399
     186 -63.2342     187 -63.2652     188 -63.2244     189 -63.1562     190 -63.2618
     191 -63.2044     192 -64.2565     193 -64.3894     194 -64.1950     195 -64.3253
     196 -64.3078     197 -64.3674     198 -64.2925     199 -64.3719     200 -64.3096
     201 -64.0529     202 -64.3631     203 -64.3406     204 -64.3563     205 -63.9963
     206 -64.3777     207 -64.3632     208 -36.5489



 E-fermi :   2.3208     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2958070887

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8125      1.00000
      2     -23.7820      1.00000
      3     -23.7381      1.00000
      4     -23.6814      1.00000
      5     -23.6708      1.00000
      6     -23.6445      1.00000
      7     -23.5527      1.00000
      8     -23.5018      1.00000
      9     -23.4013      1.00000
     10     -23.3693      1.00000
     11     -23.3402      1.00000
     12     -23.3123      1.00000
     13     -23.2931      1.00000
     14     -23.2599      1.00000
     15     -23.2330      1.00000
     16     -23.2151      1.00000
     17     -23.1048      1.00000
     18     -23.0721      1.00000
     19     -23.0509      1.00000
     20     -23.0373      1.00000
     21     -23.0273      1.00000
     22     -23.0092      1.00000
     23     -23.0005      1.00000
     24     -22.9740      1.00000
     25     -22.9219      1.00000
     26     -22.8884      1.00000
     27     -22.8767      1.00000
     28     -22.8699      1.00000
     29     -22.6589      1.00000
     30     -22.6076      1.00000
     31     -22.5790      1.00000
     32     -22.5186      1.00000
     33     -22.4806      1.00000
     34     -22.4269      1.00000
     35     -22.4090      1.00000
     36     -22.3735      1.00000
     37     -22.3616      1.00000
     38     -22.3301      1.00000
     39     -22.3049      1.00000
     40     -22.2954      1.00000
     41     -22.2834      1.00000
     42     -22.2715      1.00000
     43     -22.2320      1.00000
     44     -22.1954      1.00000
     45     -21.9338      1.00000
     46     -21.9302      1.00000
     47     -21.9294      1.00000
     48     -21.9195      1.00000
     49     -21.9136      1.00000
     50     -21.9122      1.00000
     51     -21.8965      1.00000
     52     -21.8947      1.00000
     53     -21.8932      1.00000
     54     -21.8924      1.00000
     55     -21.8728      1.00000
     56     -21.8710      1.00000
     57     -21.8512      1.00000
     58     -21.8176      1.00000
     59     -21.7749      1.00000
     60     -21.7595      1.00000
     61     -21.7384      1.00000
     62     -21.7260      1.00000
     63     -21.7075      1.00000
     64     -21.6902      1.00000
     65     -21.6296      1.00000
     66     -21.5861      1.00000
     67     -21.5684      1.00000
     68     -21.5603      1.00000
     69     -21.5440      1.00000
     70     -21.4862      1.00000
     71     -21.4709      1.00000
     72     -21.4648      1.00000
     73     -21.4552      1.00000
     74     -21.4421      1.00000
     75     -21.4315      1.00000
     76     -21.4106      1.00000
     77     -21.3843      1.00000
     78     -21.3697      1.00000
     79     -21.3498      1.00000
     80     -21.3059      1.00000
     81     -21.2554      1.00000
     82     -21.2171      1.00000
     83     -21.1930      1.00000
     84     -21.1628      1.00000
     85     -21.1425      1.00000
     86     -21.1389      1.00000
     87     -21.1303      1.00000
     88     -21.1084      1.00000
     89     -21.1041      1.00000
     90     -21.0946      1.00000
     91     -21.0877      1.00000
     92     -21.0766      1.00000
     93     -21.0703      1.00000
     94     -21.0576      1.00000
     95     -21.0493      1.00000
     96     -21.0450      1.00000
     97     -21.0377      1.00000
     98     -21.0258      1.00000
     99     -21.0201      1.00000
    100     -21.0162      1.00000
    101     -21.0079      1.00000
    102     -20.9860      1.00000
    103     -20.9820      1.00000
    104     -20.9799      1.00000
    105     -20.9607      1.00000
    106     -20.9534      1.00000
    107     -20.9354      1.00000
    108     -20.9081      1.00000
    109     -20.8526      1.00000
    110     -20.8471      1.00000
    111     -20.8194      1.00000
    112     -20.8182      1.00000
    113     -20.8034      1.00000
    114     -20.7991      1.00000
    115     -20.7880      1.00000
    116     -20.7402      1.00000
    117     -20.6857      1.00000
    118     -20.6735      1.00000
    119     -20.6430      1.00000
    120     -20.6341      1.00000
    121     -20.6211      1.00000
    122     -20.6195      1.00000
    123     -20.6145      1.00000
    124     -20.6029      1.00000
    125     -20.0034      1.00000
    126     -19.8945      1.00000
    127     -19.7271      1.00000
    128     -19.5782      1.00000
    129     -13.6474      1.00000
    130     -13.6415      1.00000
    131     -13.6378      1.00000
    132     -13.6266      1.00000
    133     -13.6235      1.00000
    134     -13.6221      1.00000
    135     -13.6198      1.00000
    136     -13.6170      1.00000
    137     -13.6131      1.00000
    138     -13.6120      1.00000
    139     -13.6096      1.00000
    140     -13.6030      1.00000
    141     -13.5998      1.00000
    142     -13.5983      1.00000
    143     -13.5925      1.00000
    144     -13.5900      1.00000
    145     -13.5813      1.00000
    146     -13.5744      1.00000
    147     -13.5721      1.00000
    148     -13.5684      1.00000
    149     -13.5650      1.00000
    150     -13.5647      1.00000
    151     -13.5540      1.00000
    152     -13.5496      1.00000
    153     -13.5489      1.00000
    154     -13.5423      1.00000
    155     -13.5356      1.00000
    156     -13.5346      1.00000
    157     -13.5300      1.00000
    158     -13.5278      1.00000
    159     -13.5201      1.00000
    160     -13.4993      1.00000
    161     -13.4955      1.00000
    162     -13.4866      1.00000
    163     -13.4836      1.00000
    164     -13.4649      1.00000
    165     -13.4624      1.00000
    166     -13.4431      1.00000
    167     -13.4134      1.00000
    168     -13.3305      1.00000
    169     -13.3120      1.00000
    170     -13.2191      1.00000
    171     -13.0353      1.00000
    172     -13.0101      1.00000
    173     -12.9884      1.00000
    174     -12.9858      1.00000
    175     -12.9502      1.00000
    176     -12.9051      1.00000
    177     -11.5983      1.00000
    178     -11.4492      1.00000
    179     -11.4224      1.00000
    180     -11.3084      1.00000
    181     -11.0280      1.00000
    182     -10.9175      1.00000
    183     -10.8883      1.00000
    184     -10.8255      1.00000
    185     -10.7850      1.00000
    186     -10.7797      1.00000
    187     -10.7256      1.00000
    188     -10.6891      1.00000
    189     -10.6189      1.00000
    190     -10.5933      1.00000
    191     -10.5797      1.00000
    192     -10.4521      1.00000
    193     -10.2030      1.00000
    194     -10.1371      1.00000
    195     -10.0959      1.00000
    196     -10.0709      1.00000
    197     -10.0083      1.00000
    198      -9.9854      1.00000
    199      -9.9540      1.00000
    200      -9.8980      1.00000
    201      -9.8685      1.00000
    202      -9.8280      1.00000
    203      -9.7767      1.00000
    204      -9.7182      1.00000
    205      -9.2610      1.00000
    206      -9.0906      1.00000
    207      -8.9771      1.00000
    208      -8.9736      1.00000
    209      -8.9418      1.00000
    210      -8.9050      1.00000
    211      -8.8727      1.00000
    212      -8.8366      1.00000
    213      -8.8027      1.00000
    214      -8.7739      1.00000
    215      -8.7245      1.00000
    216      -8.6682      1.00000
    217      -8.5825      1.00000
    218      -8.4868      1.00000
    219      -8.4143      1.00000
    220      -8.3906      1.00000
    221      -8.2254      1.00000
    222      -8.1682      1.00000
    223      -8.1208      1.00000
    224      -8.0663      1.00000
    225      -8.0391      1.00000
    226      -8.0303      1.00000
    227      -8.0128      1.00000
    228      -8.0088      1.00000
    229      -7.9808      1.00000
    230      -7.9608      1.00000
    231      -7.9474      1.00000
    232      -7.9264      1.00000
    233      -7.8889      1.00000
    234      -7.8803      1.00000
    235      -7.8649      1.00000
    236      -7.8538      1.00000
    237      -7.8288      1.00000
    238      -7.8057      1.00000
    239      -7.7678      1.00000
    240      -7.7481      1.00000
    241      -7.7230      1.00000
    242      -7.7129      1.00000
    243      -7.6501      1.00000
    244      -7.6136      1.00000
    245      -7.6043      1.00000
    246      -7.5645      1.00000
    247      -7.5400      1.00000
    248      -7.5070      1.00000
    249      -7.4901      1.00000
    250      -7.4724      1.00000
    251      -7.4540      1.00000
    252      -7.3905      1.00000
    253      -7.3353      1.00000
    254      -7.3083      1.00000
    255      -7.2939      1.00000
    256      -6.9029      1.00000
    257      -6.8976      1.00000
    258      -6.8743      1.00000
    259      -6.8592      1.00000
    260      -6.8488      1.00000
    261      -6.8379      1.00000
    262      -6.8133      1.00000
    263      -6.8022      1.00000
    264      -6.7839      1.00000
    265      -6.7625      1.00000
    266      -6.7119      1.00000
    267      -6.7022      1.00000
    268      -6.6705      1.00000
    269      -6.6627      1.00000
    270      -6.6523      1.00000
    271      -6.6364      1.00000
    272      -6.6101      1.00000
    273      -6.5879      1.00000
    274      -6.5603      1.00000
    275      -6.5140      1.00000
    276      -6.4983      1.00000
    277      -6.4821      1.00000
    278      -6.4621      1.00000
    279      -6.4508      1.00000
    280      -6.4301      1.00000
    281      -6.4152      1.00000
    282      -6.4001      1.00000
    283      -6.3845      1.00000
    284      -6.3519      1.00000
    285      -6.3328      1.00000
    286      -6.3294      1.00000
    287      -6.3105      1.00000
    288      -6.3019      1.00000
    289      -6.2675      1.00000
    290      -6.2310      1.00000
    291      -6.2217      1.00000
    292      -6.2116      1.00000
    293      -6.1957      1.00000
    294      -6.1793      1.00000
    295      -6.1589      1.00000
    296      -6.1458      1.00000
    297      -6.1326      1.00000
    298      -6.0886      1.00000
    299      -6.0732      1.00000
    300      -6.0561      1.00000
    301      -6.0128      1.00000
    302      -5.9471      1.00000
    303      -5.9181      1.00000
    304      -5.9076      1.00000
    305      -5.8482      1.00000
    306      -5.8347      1.00000
    307      -5.7958      1.00000
    308      -5.7527      1.00000
    309      -5.7091      1.00000
    310      -5.6668      1.00000
    311      -5.6348      1.00000
    312      -5.5724      1.00000
    313      -5.5392      1.00000
    314      -5.5285      1.00000
    315      -5.4995      1.00000
    316      -5.4821      1.00000
    317      -5.4559      1.00000
    318      -5.4322      1.00000
    319      -5.4192      1.00000
    320      -5.4083      1.00000
    321      -5.3811      1.00000
    322      -5.3640      1.00000
    323      -5.3300      1.00000
    324      -5.3219      1.00000
    325      -5.2667      1.00000
    326      -5.2515      1.00000
    327      -5.2230      1.00000
    328      -5.1946      1.00000
    329      -5.1776      1.00000
    330      -5.1415      1.00000
    331      -5.1187      1.00000
    332      -5.0746      1.00000
    333      -5.0656      1.00000
    334      -5.0578      1.00000
    335      -5.0371      1.00000
    336      -5.0215      1.00000
    337      -5.0099      1.00000
    338      -4.9921      1.00000
    339      -4.9765      1.00000
    340      -4.9562      1.00000
    341      -4.9352      1.00000
    342      -4.9178      1.00000
    343      -4.9115      1.00000
    344      -4.8775      1.00000
    345      -4.8668      1.00000
    346      -4.8628      1.00000
    347      -4.8481      1.00000
    348      -4.8326      1.00000
    349      -4.8196      1.00000
    350      -4.8121      1.00000
    351      -4.7915      1.00000
    352      -4.7841      1.00000
    353      -4.7650      1.00000
    354      -4.7535      1.00000
    355      -4.7398      1.00000
    356      -4.7201      1.00000
    357      -4.7157      1.00000
    358      -4.6896      1.00000
    359      -4.6828      1.00000
    360      -4.6700      1.00000
    361      -4.6452      1.00000
    362      -4.6301      1.00000
    363      -4.6082      1.00000
    364      -4.6013      1.00000
    365      -4.5935      1.00000
    366      -4.5777      1.00000
    367      -4.5722      1.00000
    368      -4.5348      1.00000
    369      -4.5264      1.00000
    370      -4.5141      1.00000
    371      -4.5058      1.00000
    372      -4.5014      1.00000
    373      -4.4884      1.00000
    374      -4.4851      1.00000
    375      -4.4793      1.00000
    376      -4.4648      1.00000
    377      -4.4609      1.00000
    378      -4.4476      1.00000
    379      -4.4283      1.00000
    380      -4.4189      1.00000
    381      -4.4148      1.00000
    382      -4.3954      1.00000
    383      -4.3685      1.00000
    384      -4.3449      1.00000
    385      -4.3380      1.00000
    386      -4.3275      1.00000
    387      -4.2970      1.00000
    388      -4.2801      1.00000
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    678      10.6294      0.00000
    679      10.6677      0.00000
    680      10.6859      0.00000
 Fermi energy:         2.3207712230

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8125      1.00000
      2     -23.7818      1.00000
      3     -23.7380      1.00000
      4     -23.6811      1.00000
      5     -23.6708      1.00000
      6     -23.6445      1.00000
      7     -23.5521      1.00000
      8     -23.5010      1.00000
      9     -23.4013      1.00000
     10     -23.3693      1.00000
     11     -23.3401      1.00000
     12     -23.3121      1.00000
     13     -23.2927      1.00000
     14     -23.2596      1.00000
     15     -23.2325      1.00000
     16     -23.2139      1.00000
     17     -23.1048      1.00000
     18     -23.0721      1.00000
     19     -23.0509      1.00000
     20     -23.0373      1.00000
     21     -23.0272      1.00000
     22     -23.0080      1.00000
     23     -23.0003      1.00000
     24     -22.9738      1.00000
     25     -22.9207      1.00000
     26     -22.8874      1.00000
     27     -22.8747      1.00000
     28     -22.8674      1.00000
     29     -22.6589      1.00000
     30     -22.6071      1.00000
     31     -22.5788      1.00000
     32     -22.5177      1.00000
     33     -22.4804      1.00000
     34     -22.4268      1.00000
     35     -22.4089      1.00000
     36     -22.3735      1.00000
     37     -22.3615      1.00000
     38     -22.3294      1.00000
     39     -22.3043      1.00000
     40     -22.2944      1.00000
     41     -22.2812      1.00000
     42     -22.2701      1.00000
     43     -22.2303      1.00000
     44     -22.1931      1.00000
     45     -21.9338      1.00000
     46     -21.9302      1.00000
     47     -21.9294      1.00000
     48     -21.9195      1.00000
     49     -21.9136      1.00000
     50     -21.9122      1.00000
     51     -21.8965      1.00000
     52     -21.8947      1.00000
     53     -21.8932      1.00000
     54     -21.8924      1.00000
     55     -21.8728      1.00000
     56     -21.8710      1.00000
     57     -21.8511      1.00000
     58     -21.8176      1.00000
     59     -21.7745      1.00000
     60     -21.7586      1.00000
     61     -21.7376      1.00000
     62     -21.7250      1.00000
     63     -21.7064      1.00000
     64     -21.6895      1.00000
     65     -21.6283      1.00000
     66     -21.5859      1.00000
     67     -21.5683      1.00000
     68     -21.5602      1.00000
     69     -21.5438      1.00000
     70     -21.4859      1.00000
     71     -21.4708      1.00000
     72     -21.4648      1.00000
     73     -21.4551      1.00000
     74     -21.4420      1.00000
     75     -21.4314      1.00000
     76     -21.4105      1.00000
     77     -21.3842      1.00000
     78     -21.3695      1.00000
     79     -21.3496      1.00000
     80     -21.3056      1.00000
     81     -21.2552      1.00000
     82     -21.2171      1.00000
     83     -21.1929      1.00000
     84     -21.1627      1.00000
     85     -21.1425      1.00000
     86     -21.1388      1.00000
     87     -21.1301      1.00000
     88     -21.1083      1.00000
     89     -21.1040      1.00000
     90     -21.0943      1.00000
     91     -21.0876      1.00000
     92     -21.0764      1.00000
     93     -21.0701      1.00000
     94     -21.0576      1.00000
     95     -21.0492      1.00000
     96     -21.0449      1.00000
     97     -21.0377      1.00000
     98     -21.0257      1.00000
     99     -21.0200      1.00000
    100     -21.0161      1.00000
    101     -21.0076      1.00000
    102     -20.9859      1.00000
    103     -20.9820      1.00000
    104     -20.9795      1.00000
    105     -20.9602      1.00000
    106     -20.9531      1.00000
    107     -20.9349      1.00000
    108     -20.9078      1.00000
    109     -20.8526      1.00000
    110     -20.8471      1.00000
    111     -20.8193      1.00000
    112     -20.8181      1.00000
    113     -20.8032      1.00000
    114     -20.7989      1.00000
    115     -20.7879      1.00000
    116     -20.7366      1.00000
    117     -20.6857      1.00000
    118     -20.6735      1.00000
    119     -20.6430      1.00000
    120     -20.6341      1.00000
    121     -20.6211      1.00000
    122     -20.6189      1.00000
    123     -20.6145      1.00000
    124     -20.5981      1.00000
    125     -19.9000      1.00000
    126     -19.7864      1.00000
    127     -19.6174      1.00000
    128     -19.4651      1.00000
    129     -13.6474      1.00000
    130     -13.6415      1.00000
    131     -13.6378      1.00000
    132     -13.6266      1.00000
    133     -13.6235      1.00000
    134     -13.6221      1.00000
    135     -13.6198      1.00000
    136     -13.6170      1.00000
    137     -13.6131      1.00000
    138     -13.6120      1.00000
    139     -13.6096      1.00000
    140     -13.6030      1.00000
    141     -13.5998      1.00000
    142     -13.5983      1.00000
    143     -13.5925      1.00000
    144     -13.5900      1.00000
    145     -13.5813      1.00000
    146     -13.5744      1.00000
    147     -13.5721      1.00000
    148     -13.5684      1.00000
    149     -13.5650      1.00000
    150     -13.5647      1.00000
    151     -13.5540      1.00000
    152     -13.5496      1.00000
    153     -13.5489      1.00000
    154     -13.5423      1.00000
    155     -13.5356      1.00000
    156     -13.5346      1.00000
    157     -13.5300      1.00000
    158     -13.5278      1.00000
    159     -13.5201      1.00000
    160     -13.4993      1.00000
    161     -13.4955      1.00000
    162     -13.4866      1.00000
    163     -13.4836      1.00000
    164     -13.4649      1.00000
    165     -13.4624      1.00000
    166     -13.4431      1.00000
    167     -13.4133      1.00000
    168     -13.3301      1.00000
    169     -13.3116      1.00000
    170     -13.2179      1.00000
    171     -13.0354      1.00000
    172     -13.0102      1.00000
    173     -12.9883      1.00000
    174     -12.9858      1.00000
    175     -12.9502      1.00000
    176     -12.9050      1.00000
    177     -11.5980      1.00000
    178     -11.4484      1.00000
    179     -11.4219      1.00000
    180     -11.3071      1.00000
    181     -11.0280      1.00000
    182     -10.9164      1.00000
    183     -10.8882      1.00000
    184     -10.8251      1.00000
    185     -10.7849      1.00000
    186     -10.7784      1.00000
    187     -10.7243      1.00000
    188     -10.6884      1.00000
    189     -10.6172      1.00000
    190     -10.5914      1.00000
    191     -10.5782      1.00000
    192     -10.4495      1.00000
    193     -10.2028      1.00000
    194     -10.1351      1.00000
    195     -10.0954      1.00000
    196     -10.0679      1.00000
    197     -10.0082      1.00000
    198      -9.9831      1.00000
    199      -9.9516      1.00000
    200      -9.8978      1.00000
    201      -9.8644      1.00000
    202      -9.8277      1.00000
    203      -9.7730      1.00000
    204      -9.7149      1.00000
    205      -9.2599      1.00000
    206      -9.0896      1.00000
    207      -8.9769      1.00000
    208      -8.9731      1.00000
    209      -8.9414      1.00000
    210      -8.9049      1.00000
    211      -8.8718      1.00000
    212      -8.8327      1.00000
    213      -8.8013      1.00000
    214      -8.7714      1.00000
    215      -8.7202      1.00000
    216      -8.6658      1.00000
    217      -8.5788      1.00000
    218      -8.4858      1.00000
    219      -8.4120      1.00000
    220      -8.3887      1.00000
    221      -8.2237      1.00000
    222      -8.1658      1.00000
    223      -8.1201      1.00000
    224      -8.0661      1.00000
    225      -8.0391      1.00000
    226      -8.0301      1.00000
    227      -8.0124      1.00000
    228      -8.0087      1.00000
    229      -7.9802      1.00000
    230      -7.9593      1.00000
    231      -7.9471      1.00000
    232      -7.9258      1.00000
    233      -7.8885      1.00000
    234      -7.8801      1.00000
    235      -7.8646      1.00000
    236      -7.8531      1.00000
    237      -7.8268      1.00000
    238      -7.8048      1.00000
    239      -7.7665      1.00000
    240      -7.7479      1.00000
    241      -7.7212      1.00000
    242      -7.7111      1.00000
    243      -7.6493      1.00000
    244      -7.6123      1.00000
    245      -7.6039      1.00000
    246      -7.5636      1.00000
    247      -7.5393      1.00000
    248      -7.5062      1.00000
    249      -7.4897      1.00000
    250      -7.4719      1.00000
    251      -7.4530      1.00000
    252      -7.3848      1.00000
    253      -7.3322      1.00000
    254      -7.3054      1.00000
    255      -7.2912      1.00000
    256      -6.9028      1.00000
    257      -6.8975      1.00000
    258      -6.8742      1.00000
    259      -6.8590      1.00000
    260      -6.8483      1.00000
    261      -6.8378      1.00000
    262      -6.8131      1.00000
    263      -6.8017      1.00000
    264      -6.7834      1.00000
    265      -6.7620      1.00000
    266      -6.7114      1.00000
    267      -6.7015      1.00000
    268      -6.6699      1.00000
    269      -6.6619      1.00000
    270      -6.6520      1.00000
    271      -6.6357      1.00000
    272      -6.6097      1.00000
    273      -6.5849      1.00000
    274      -6.5593      1.00000
    275      -6.5127      1.00000
    276      -6.4981      1.00000
    277      -6.4818      1.00000
    278      -6.4599      1.00000
    279      -6.4488      1.00000
    280      -6.4243      1.00000
    281      -6.4131      1.00000
    282      -6.3992      1.00000
    283      -6.3816      1.00000
    284      -6.3478      1.00000
    285      -6.3307      1.00000
    286      -6.3284      1.00000
    287      -6.3070      1.00000
    288      -6.3009      1.00000
    289      -6.2557      1.00000
    290      -6.2305      1.00000
    291      -6.2206      1.00000
    292      -6.1980      1.00000
    293      -6.1920      1.00000
    294      -6.1780      1.00000
    295      -6.1574      1.00000
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    541      -2.1146      1.00000
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    543      -2.0666      1.00000
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    545      -2.0328      1.00000
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    547      -2.0100      1.00000
    548      -1.9963      1.00000
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    550      -1.9703      1.00000
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    557      -1.7366      1.00000
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    559      -1.3737      1.00000
    560      -1.1567      1.00000
    561       2.0604      1.00000
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    569       7.2963      0.00000
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    572       7.4705      0.00000
    573       7.5342      0.00000
    574       7.5756      0.00000
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    576       8.2546      0.00000
    577       8.2664      0.00000
    578       8.3162      0.00000
    579       8.3299      0.00000
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    581       8.3795      0.00000
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    616       9.4374      0.00000
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    669      10.5125      0.00000
    670      10.5168      0.00000
    671      10.5412      0.00000
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    673      10.5684      0.00000
    674      10.5816      0.00000
    675      10.6020      0.00000
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    677      10.6260      0.00000
    678      10.6570      0.00000
    679      10.6865      0.00000
    680      10.7039      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.170  -0.004   0.006 -13.213  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.213  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.079
  0.182   2.592  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.551  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.079  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.054   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.041   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.558   3.704   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.697   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.731   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.208
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.264
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.701   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.305
  133        1.556   3.748   0.000   5.304
  134        1.555   3.747   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.749   0.000   5.306
  138        1.555   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.695   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.293
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.293
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.747 628.796   6.621 874.165



 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  -0.001
   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       -0.000  -0.000   0.000  -0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000  -0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.001
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.631   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    515.0100: real time    517.0333
    FORNL :  cpu time      0.8016: real time      0.8050
    STRESS:  cpu time      2.4262: real time      2.4364
    FORCOR:  cpu time      0.1933: real time      0.1940
    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  -14575.08234-13304.58514-14593.87823   298.91269  -194.39824   907.30165
  Hartree  8665.76630  9790.73984  8635.83087   186.86861  -162.90068   714.38495
  E(xc)   -3265.50546 -3261.20204 -3264.09336    -1.15336    -0.13467     0.29175
  Local   -9926.39115-12302.38364 -9852.05811  -484.71951   363.53458 -1618.32504
  n-local  -524.31798  -580.47098  -546.47595    14.98592     1.01181    -2.27999
  augment   648.52339   655.88192   648.77779    -3.30913     0.35290    -1.09160
  Kinetic 19640.44515 19656.58016 19643.69522    -6.94934     3.31621    -1.86736
  Fock    -3096.98973 -3093.44776 -3094.36285    -1.12519    -1.45145     1.21582
  -------------------------------------------------------------------------------------
  Total     -36.33144   -41.66725   -25.34424     3.51068     9.33046    -0.36982
  in kB     -19.20628   -22.02700   -13.39800     1.85589     4.93246    -0.19550
  external pressure =      -18.21 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
 -----------------------------------------------------------------------------------------------
   0.120E+01 -.446E+02 0.292E+02   -.148E+01 0.429E+02 -.289E+02   0.203E+00 0.123E+01 -.210E+00
   -.363E+01 -.748E+01 0.955E+01   0.326E+01 0.706E+01 -.949E+01   0.272E+00 0.312E+00 -.444E-01
   -.296E+02 0.479E+02 0.331E+02   0.283E+02 -.463E+02 -.324E+02   0.956E+00 -.117E+01 -.506E+00
   0.119E+01 -.113E+02 0.297E+02   -.148E+01 0.110E+02 -.292E+02   0.216E+00 0.240E+00 -.409E+00
   0.796E+01 -.751E+01 0.341E+02   -.818E+01 0.721E+01 -.335E+02   0.160E+00 0.218E+00 -.433E+00
   0.965E+01 -.279E+01 0.210E+02   -.995E+01 0.248E+01 -.206E+02   0.222E+00 0.232E+00 -.292E+00
   0.187E+02 0.337E+01 0.225E+02   -.189E+02 -.341E+01 -.221E+02   0.143E+00 0.275E-01 -.302E+00
   0.834E+01 -.710E+01 0.298E+02   -.862E+01 0.682E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.684E+01 -.487E+01 -.216E+02   -.635E+01 0.488E+01 0.212E+02   -.365E+00 -.851E-02 0.306E+00
   0.782E+01 0.114E+02 -.311E+02   -.743E+01 -.111E+02 0.304E+02   -.286E+00 -.208E+00 0.527E+00
   -.839E+01 0.210E+02 -.187E+02   0.857E+01 -.205E+02 0.184E+02   -.133E+00 -.440E+00 0.249E+00
   -.439E+00 0.669E+01 -.274E+02   0.787E+00 -.638E+01 0.268E+02   -.257E+00 -.227E+00 0.430E+00
   -.187E+02 -.683E+01 -.169E+02   0.188E+02 0.693E+01 0.166E+02   -.756E-01 -.794E-01 0.177E+00
   -.248E+02 0.205E+02 -.788E+02   0.243E+02 -.198E+02 0.767E+02   0.371E+00 -.558E+00 0.152E+01
   -.266E+01 0.120E+02 -.280E+02   0.295E+01 -.115E+02 0.276E+02   -.216E+00 -.302E+00 0.316E+00
   -.810E+01 -.267E+01 -.252E+02   0.835E+01 0.283E+01 0.246E+02   -.181E+00 -.116E+00 0.420E+00
   -.181E+02 -.729E+00 -.587E+01   0.170E+02 0.107E+01 0.512E+01   0.125E+01 -.343E+00 0.780E+00
   -.135E+02 -.776E+01 -.589E+01   0.128E+02 0.708E+01 0.484E+01   0.720E+00 0.744E+00 0.110E+01
   -.127E+02 -.773E+01 -.675E+01   0.119E+02 0.697E+01 0.606E+01   0.856E+00 0.827E+00 0.715E+00
   -.762E+01 -.885E+01 -.387E+01   0.758E+01 0.797E+01 0.334E+01   0.343E-01 0.944E+00 0.537E+00
   -.982E+01 -.680E+01 -.849E+01   0.918E+01 0.625E+01 0.753E+01   0.673E+00 0.594E+00 0.997E+00
   -.102E+02 -.560E+01 -.412E+01   0.944E+01 0.488E+01 0.334E+01   0.765E+00 0.790E+00 0.811E+00
   -.120E+02 -.588E+01 -.432E+01   0.112E+02 0.521E+01 0.364E+01   0.863E+00 0.724E+00 0.706E+00
   0.128E+02 0.840E+01 0.576E+01   -.120E+02 -.767E+01 -.484E+01   -.788E+00 -.793E+00 -.956E+00
   0.128E+02 0.477E+01 0.636E+01   -.120E+02 -.417E+01 -.566E+01   -.821E+00 -.643E+00 -.725E+00
   0.121E+02 0.451E+01 0.620E+01   -.113E+02 -.402E+01 -.535E+01   -.864E+00 -.532E+00 -.869E+00
   0.127E+02 0.925E+01 0.546E+01   -.119E+02 -.841E+01 -.475E+01   -.869E+00 -.921E+00 -.742E+00
   0.121E+02 0.835E+01 0.358E+01   -.113E+02 -.768E+01 -.293E+01   -.913E+00 -.729E+00 -.663E+00
   0.105E+02 0.277E+01 0.435E+01   -.971E+01 -.220E+01 -.363E+01   -.858E+00 -.622E+00 -.748E+00
   0.142E+02 0.633E+01 0.655E+01   -.132E+02 -.570E+01 -.575E+01   -.991E+00 -.695E+00 -.832E+00
   0.130E+02 0.764E+01 0.338E+01   -.122E+02 -.711E+01 -.279E+01   -.871E+00 -.580E+00 -.609E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.143E+02 0.204E+02   -.200E+01 0.153E+00 0.141E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.201E+01 0.227E+00 0.304E+00
   -.223E+02 -.123E+02 -.143E+02   0.240E+02 0.127E+02 0.143E+02   -.170E+01 -.444E+00 0.397E-01
   -.218E+02 -.794E+01 -.230E+02   0.241E+02 0.812E+01 0.224E+02   -.228E+01 -.183E+00 0.599E+00
   -.189E+02 -.999E+01 -.184E+02   0.210E+02 0.102E+02 0.176E+02   -.207E+01 -.232E+00 0.731E+00
   -.152E+02 -.139E+02 -.161E+02   0.173E+02 0.141E+02 0.155E+02   -.211E+01 -.179E+00 0.611E+00
   -.171E+02 -.138E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.438E+00 0.556E+00
   -.156E+02 -.109E+02 -.169E+02   0.178E+02 0.113E+02 0.163E+02   -.216E+01 -.379E+00 0.614E+00
   0.191E+02 0.905E+01 0.201E+02   -.213E+02 -.983E+01 -.196E+02   0.213E+01 0.774E+00 -.587E+00
   0.222E+02 0.125E+02 0.195E+02   -.242E+02 -.128E+02 -.184E+02   0.190E+01 0.258E+00 -.114E+01
   0.173E+02 0.152E+02 0.197E+02   -.194E+02 -.152E+02 -.192E+02   0.201E+01 -.530E-01 -.451E+00
   0.199E+02 0.132E+02 0.172E+02   -.219E+02 -.135E+02 -.168E+02   0.194E+01 0.269E+00 -.411E+00
   0.418E+00 0.390E+01 0.216E+02   -.639E+01 -.675E+01 -.200E+02   0.586E+01 0.282E+01 -.158E+01
   0.192E+02 0.103E+02 0.168E+02   -.212E+02 -.106E+02 -.163E+02   0.201E+01 0.284E+00 -.487E+00
   0.207E+02 0.120E+02 0.203E+02   -.229E+02 -.122E+02 -.197E+02   0.218E+01 0.268E+00 -.613E+00
   0.184E+02 0.120E+02 0.171E+02   -.205E+02 -.123E+02 -.166E+02   0.205E+01 0.341E+00 -.587E+00
   -.705E+01 0.223E+01 -.222E+02   0.973E+01 -.328E+01 0.207E+02   -.264E+01 0.103E+01 0.148E+01
   0.621E+01 0.330E+01 -.331E+02   0.467E+00 -.420E+01 0.290E+02   -.659E+01 0.887E+00 0.408E+01
   -.108E+02 0.122E+02 -.239E+02   0.130E+02 -.119E+02 0.217E+02   -.223E+01 -.276E+00 0.224E+01
   -.121E+02 0.667E+01 -.265E+02   0.143E+02 -.649E+01 0.238E+02   -.218E+01 -.173E+00 0.265E+01
   -.846E+01 0.748E+01 -.255E+02   0.106E+02 -.746E+01 0.228E+02   -.210E+01 -.289E-01 0.260E+01
   -.139E+02 0.736E+01 -.300E+02   0.148E+02 -.763E+01 0.264E+02   -.859E+00 0.261E+00 0.353E+01
   -.542E+01 0.116E+02 -.242E+02   0.779E+01 -.113E+02 0.215E+02   -.232E+01 -.244E+00 0.269E+01
   -.574E+01 0.110E+02 -.241E+02   0.795E+01 -.106E+02 0.215E+02   -.218E+01 -.364E+00 0.253E+01
   0.111E+02 -.132E+02 0.271E+02   -.133E+02 0.128E+02 -.247E+02   0.211E+01 0.408E+00 -.237E+01
   0.104E+02 -.848E+01 0.210E+02   -.127E+02 0.843E+01 -.186E+02   0.223E+01 0.530E-01 -.238E+01
   0.515E+01 -.439E+01 0.238E+02   -.755E+01 0.449E+01 -.216E+02   0.237E+01 -.813E-01 -.219E+01
   0.579E+01 -.113E+02 0.262E+02   -.849E+01 0.110E+02 -.235E+02   0.267E+01 0.306E+00 -.261E+01
   0.362E+01 -.154E+02 0.254E+02   -.615E+01 0.145E+02 -.229E+02   0.249E+01 0.898E+00 -.244E+01
   0.681E+01 -.642E+01 0.263E+02   -.917E+01 0.629E+01 -.237E+02   0.232E+01 0.131E+00 -.256E+01
   0.119E+02 -.689E+01 0.275E+02   -.141E+02 0.686E+01 -.246E+02   0.221E+01 0.382E-01 -.281E+01
   0.825E+01 -.106E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.213E+01 0.126E+00 -.269E+01
   0.333E+01 -.142E+02 0.856E+01   -.647E+01 0.138E+02 -.226E+01   0.308E+01 0.328E+00 -.620E+01
   -.554E+01 -.713E+01 -.123E+02   0.235E+01 0.583E+01 0.148E+02   0.315E+01 0.128E+01 -.243E+01
   -.422E+00 -.138E+02 -.158E+02   -.272E+01 0.120E+02 0.179E+02   0.309E+01 0.180E+01 -.203E+01
   0.132E+01 -.194E+02 -.135E+02   -.431E+01 0.172E+02 0.152E+02   0.294E+01 0.223E+01 -.166E+01
   0.172E+01 -.214E+02 -.115E+02   -.487E+01 0.194E+02 0.133E+02   0.309E+01 0.205E+01 -.185E+01
   0.549E+01 -.160E+02 -.129E+02   -.871E+01 0.141E+02 0.148E+02   0.317E+01 0.187E+01 -.183E+01
   0.248E+01 -.132E+02 -.107E+02   -.583E+01 0.112E+02 0.128E+02   0.329E+01 0.196E+01 -.204E+01
   0.110E+01 -.177E+02 -.108E+02   -.457E+01 0.157E+02 0.128E+02   0.341E+01 0.191E+01 -.193E+01
   -.115E+01 0.141E+02 0.159E+02   0.448E+01 -.123E+02 -.176E+02   -.328E+01 -.184E+01 0.162E+01
   -.467E+00 0.155E+02 0.993E+01   0.357E+01 -.135E+02 -.118E+02   -.305E+01 -.199E+01 0.187E+01
   0.144E+02 0.210E+02 0.202E+02   -.687E+01 -.184E+02 -.208E+02   -.743E+01 -.249E+01 0.599E+00
   -.144E+01 0.159E+02 0.102E+02   0.471E+01 -.143E+02 -.123E+02   -.323E+01 -.153E+01 0.204E+01
   0.430E+00 0.157E+02 0.137E+02   0.284E+01 -.139E+02 -.157E+02   -.322E+01 -.186E+01 0.193E+01
   -.262E+01 0.186E+02 0.812E+01   0.594E+01 -.167E+02 -.105E+02   -.327E+01 -.183E+01 0.236E+01
   -.267E+01 0.265E+02 0.147E+02   0.513E+01 -.237E+02 -.160E+02   -.241E+01 -.273E+01 0.126E+01
   -.660E-01 0.158E+02 0.147E+02   0.324E+01 -.136E+02 -.167E+02   -.312E+01 -.211E+01 0.195E+01
   0.675E+02 0.637E+02 -.161E+02   -.795E+02 -.767E+02 0.225E+02   0.963E+01 0.106E+02 -.519E+01
   0.673E+02 0.652E+02 -.234E+02   -.797E+02 -.783E+02 0.298E+02   0.100E+02 0.107E+02 -.519E+01
   0.658E+02 0.689E+02 -.168E+02   -.784E+02 -.819E+02 0.235E+02   0.101E+02 0.105E+02 -.542E+01
   0.654E+02 0.680E+02 -.202E+02   -.779E+02 -.806E+02 0.269E+02   0.102E+02 0.102E+02 -.548E+01
   0.478E+01 0.892E+02 -.282E+02   -.265E+02 -.105E+03 0.341E+02   0.177E+02 0.128E+02 -.483E+01
   0.596E+02 0.639E+02 -.238E+02   -.721E+02 -.771E+02 0.308E+02   0.101E+02 0.107E+02 -.569E+01
   0.640E+02 0.646E+02 -.174E+02   -.769E+02 -.774E+02 0.243E+02   0.104E+02 0.104E+02 -.553E+01
   0.629E+02 0.653E+02 -.230E+02   -.757E+02 -.782E+02 0.294E+02   0.103E+02 0.105E+02 -.517E+01
   -.667E+02 -.650E+02 0.147E+02   0.796E+02 0.778E+02 -.213E+02   -.104E+02 -.104E+02 0.533E+01
   -.678E+02 -.715E+02 0.174E+02   0.803E+02 0.833E+02 -.237E+02   -.102E+02 -.962E+01 0.515E+01
   -.684E+02 -.625E+02 0.200E+02   0.809E+02 0.745E+02 -.262E+02   -.101E+02 -.971E+01 0.510E+01
   -.720E+02 -.483E+02 0.827E+01   0.848E+02 0.603E+02 -.145E+02   -.104E+02 -.975E+01 0.509E+01
   -.635E+02 -.617E+02 0.209E+02   0.762E+02 0.744E+02 -.274E+02   -.102E+02 -.104E+02 0.533E+01
   -.591E+02 -.722E+02 0.241E+02   0.713E+02 0.862E+02 -.308E+02   -.992E+01 -.113E+02 0.542E+01
   -.602E+02 -.714E+02 0.268E+02   0.735E+02 0.846E+02 -.341E+02   -.107E+02 -.107E+02 0.587E+01
   -.586E+02 -.628E+02 0.216E+02   0.714E+02 0.757E+02 -.283E+02   -.103E+02 -.105E+02 0.542E+01
   -.356E+02 -.513E+02 -.741E+02   0.438E+02 0.563E+02 0.899E+02   -.661E+01 -.408E+01 -.128E+02
   -.651E+01 -.462E+02 -.104E+03   0.788E+01 0.561E+02 0.121E+03   -.112E+01 -.804E+01 -.143E+02
   -.359E+02 -.407E+02 -.909E+02   0.432E+02 0.487E+02 0.107E+03   -.592E+01 -.649E+01 -.132E+02
   -.300E+02 -.541E+02 -.900E+02   0.365E+02 0.627E+02 0.106E+03   -.527E+01 -.698E+01 -.133E+02
   -.301E+02 -.525E+02 -.867E+02   0.373E+02 0.605E+02 0.103E+03   -.585E+01 -.649E+01 -.132E+02
   -.293E+02 -.427E+02 -.905E+02   0.370E+02 0.505E+02 0.107E+03   -.619E+01 -.629E+01 -.130E+02
   -.237E+02 -.405E+02 -.838E+02   0.306E+02 0.485E+02 0.997E+02   -.564E+01 -.642E+01 -.129E+02
   -.304E+02 -.460E+02 -.845E+02   0.381E+02 0.537E+02 0.100E+03   -.627E+01 -.624E+01 -.127E+02
   0.313E+02 0.429E+02 0.936E+02   -.380E+02 -.514E+02 -.110E+03   0.545E+01 0.691E+01 0.130E+02
   0.350E+02 0.470E+02 0.818E+02   -.424E+02 -.550E+02 -.979E+02   0.602E+01 0.644E+01 0.130E+02
   0.494E+02 0.534E+02 0.866E+02   -.603E+02 -.597E+02 -.103E+03   0.882E+01 0.509E+01 0.133E+02
   0.358E+02 0.450E+02 0.849E+02   -.440E+02 -.528E+02 -.100E+03   0.665E+01 0.633E+01 0.126E+02
   0.250E+02 0.386E+02 0.888E+02   -.317E+02 -.470E+02 -.104E+03   0.545E+01 0.674E+01 0.124E+02
   0.290E+02 0.532E+02 0.854E+02   -.367E+02 -.611E+02 -.102E+03   0.624E+01 0.643E+01 0.131E+02
   0.357E+02 0.522E+02 0.857E+02   -.431E+02 -.595E+02 -.102E+03   0.602E+01 0.596E+01 0.129E+02
   0.289E+02 0.448E+02 0.915E+02   -.359E+02 -.529E+02 -.108E+03   0.570E+01 0.650E+01 0.132E+02
   -.107E+03 -.909E+01 0.895E+01   0.124E+03 0.128E+02 -.114E+02   -.139E+02 -.301E+01 0.193E+01
   -.828E+02 -.477E+01 -.525E+02   0.109E+03 0.389E+01 0.454E+02   -.211E+02 0.712E+00 0.582E+01
   -.104E+03 -.902E+00 0.736E+01   0.121E+03 0.273E+01 -.962E+01   -.141E+02 -.149E+01 0.181E+01
   -.106E+03 -.386E+01 0.110E+02   0.123E+03 0.536E+01 -.135E+02   -.141E+02 -.122E+01 0.202E+01
   -.102E+03 -.215E+01 0.768E+01   0.119E+03 0.354E+01 -.102E+02   -.141E+02 -.113E+01 0.200E+01
   -.982E+02 -.112E+01 0.863E+01   0.116E+03 0.237E+01 -.108E+02   -.147E+02 -.102E+01 0.171E+01
   -.981E+02 0.227E+01 0.136E+02   0.115E+03 -.783E+00 -.160E+02   -.140E+02 -.121E+01 0.196E+01
   -.971E+02 -.408E+00 0.125E+02   0.114E+03 0.231E+01 -.151E+02   -.140E+02 -.155E+01 0.211E+01
   0.105E+03 -.224E+01 -.391E+01   -.123E+03 0.591E+00 0.576E+01   0.142E+02 0.134E+01 -.147E+01
   0.105E+03 0.342E+01 -.146E+02   -.122E+03 -.517E+01 0.175E+02   0.139E+02 0.143E+01 -.230E+01
   0.101E+03 0.944E+01 -.169E+02   -.118E+03 -.123E+02 0.198E+02   0.134E+02 0.232E+01 -.229E+01
   0.102E+03 0.474E+01 -.550E+01   -.120E+03 -.785E+01 0.824E+01   0.145E+02 0.252E+01 -.219E+01
   0.918E+02 -.118E+02 -.119E+02   -.109E+03 0.109E+02 0.143E+02   0.139E+02 0.735E+00 -.192E+01
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 -----------------------------------------------------------------------------------------------
   0.385E+01 -.910E+00 0.102E+02   0.611E-12 0.256E-12 0.815E-12   -.381E+01 0.105E+01 -.931E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58290      2.55462      4.98845        -0.000273     -0.001140      0.000115
      1.61260     -1.00626     11.85990        -0.000886      0.000306      0.000565
      1.73492     10.31074      4.94746         0.003597     -0.001472     -0.001182
     -0.18931      6.50403     11.88820        -0.001584      0.000280      0.000854
     10.92717      2.63248      4.98477        -0.000440     -0.000206      0.000203
      8.94448     -1.00806     11.83938        -0.000577     -0.000981     -0.000597
      9.20562     10.17958      4.97515         0.000736     -0.001600      0.000360
      7.14920      6.51016     11.84893        -0.000395     -0.000204     -0.000467
     -0.00727      1.19866      1.91460        -0.000683      0.000250     -0.000328
     -1.96920     -2.42390      8.76391         0.003399      0.001170     -0.000965
     -1.87032      8.75777      1.90672        -0.000379      0.000773      0.000140
     -3.84807      5.09325      8.78222         0.000886      0.000803     -0.000842
      7.17929      1.16989      1.96785        -0.001391     -0.001106      0.001399
      5.27060     -2.36926      8.64993         0.000279      0.000375     -0.001088
      5.45774      8.74583      1.91082         0.000051     -0.000065     -0.000625
      3.45515      5.07097      8.77201        -0.000188      0.000131      0.000078
      1.86709     -5.26434     12.33397         0.003328      0.002429      0.002030
      2.02807      5.95110      5.47549        -0.000283     -0.000725      0.000864
      0.05154      2.30302     12.33800        -0.001512      0.003154     -0.000286
     11.23434     -1.60903      5.45992         0.000117     -0.002280     -0.001347
      9.16875     -5.24001     12.33137        -0.001183     -0.001091      0.000660
      9.35887      5.93348      5.45958        -0.001170      0.000436      0.000492
      7.38200      2.27933     12.34596        -0.002417     -0.002458      0.002165
     -0.29602      5.45244      1.41844        -0.001197      0.000826     -0.001320
     -2.27662      1.82493      8.29024        -0.001346      0.001947      0.002585
     -2.12397     12.94576      1.40319        -0.001139      0.000175      0.003262
     -4.09701      9.27225      8.30418         0.000749     -0.001804      0.000195
      7.01377      5.44044      1.43010        -0.000354     -0.000089      0.004019
      5.03282      1.78095      8.31355         0.000875     -0.001015      0.000261
      5.23234     12.95874      1.42122         0.000205     -0.001467      0.000384
      3.21783      9.34847      8.27724        -0.000905     -0.000396     -0.001626
      3.82525      5.41368      1.14999        -0.000544     -0.000568      0.001853
      1.82387      1.75846      8.09137         0.003062      0.003984     -0.003008
      2.01792     12.91807      1.19284         0.000229      0.000429     -0.004600
      0.00751      9.31346      8.00960        -0.008340     -0.001813     -0.007908
     11.15750      5.38927      1.17271         0.000948      0.001491     -0.002514
      9.19575      1.74269      8.06427         0.011525      0.004894     -0.004340
      9.34805     12.92156      1.15141        -0.001225     -0.001277     -0.002651
      7.36317      9.24196      8.06459         0.001301     -0.002169      0.001818
     -0.23100     -1.52219      5.71421         0.010950     -0.001667      0.001492
     -2.28684     -5.15914     12.54361         0.000304      0.000285     -0.002143
     -2.10242      5.97842      5.70615        -0.006782      0.001760     -0.004012
     -4.07262      2.34236     12.58137         0.010421      0.000364      0.000099
      7.13414     -1.56392      5.72881        -0.003275     -0.007366      0.001604
      5.04695     -5.19698     12.60487        -0.002316     -0.001311     -0.000303
      5.22040      5.99061      5.71912         0.006412     -0.001662      0.005927
      3.24673      2.34158     12.58305        -0.000643      0.005278      0.006848
      3.76775      2.44917      1.01823         0.002892     -0.013142     -0.003257
      1.76287     -1.20556      8.07503        -0.006959     -0.001105     -0.001035
      1.97724      9.93721      1.07737         0.003013      0.004148     -0.004795
     -0.03517      6.32137      7.95899        -0.000964      0.002386      0.000812
     11.10668      2.40103      1.08334         0.001763     -0.004169      0.001732
      9.23273     -1.24060      7.97318         0.003099     -0.004704     -0.004280
      9.29567      9.93239      1.07294         0.009498     -0.001643     -0.010390
      7.31359      6.26566      7.95699        -0.000834     -0.000949      0.000410
     -0.22618      1.45839      5.81158         0.001814      0.003857      0.007506
     -2.22718     -2.18356     12.66436        -0.000611     -0.001342     -0.008589
     -2.07949      8.95857      5.78033        -0.004346      0.005499      0.003891
     -4.02649      5.30861     12.69296         0.001351      0.000192      0.000388
      7.08849      1.43394      5.82676         0.001564     -0.001684      0.000279
      5.09798     -2.20921     12.69520        -0.004430     -0.000392      0.002899
      5.28669      8.97930      5.80372         0.000855      0.002205     -0.000131
      3.28658      5.32937     12.66589        -0.001323     -0.000205     -0.000318
      3.60702     -0.16186      2.70843        -0.004641     -0.000451      0.000337
      1.60259     -3.84281      9.63145        -0.001065      0.000121      0.001957
      1.83239      7.32699      2.73989        -0.002651     -0.001693     -0.005034
     -0.15398      3.71504      9.62460        -0.003791     -0.001212      0.002659
     10.96158     -0.20696      2.74738        -0.003570      0.004528     -0.000001
      8.98122     -3.85130      9.62168         0.000248     -0.001910     -0.000734
      9.15565      7.31603      2.74124        -0.010352      0.006770      0.010328
      7.16830      3.65072      9.62496        -0.002639     -0.005409     -0.000954
     -0.09266      4.06646      4.14361         0.000427      0.003649     -0.003294
     -2.08017      0.43106     11.00585         0.001919      0.003198     -0.001390
     -1.90888     11.52777      4.09693         0.003315      0.008156      0.000506
     -3.88243      7.91831     11.02189        -0.006948      0.000421     -0.002686
      7.21520      4.05695      4.15471        -0.000774     -0.001242      0.001893
      5.25324      0.40400     11.03514        -0.001382      0.001344      0.001368
      5.53782     11.58086      4.12195         0.003546     -0.003573     -0.000897
      3.43683      7.93760     10.99841        -0.000084     -0.000592     -0.000777
     -1.75442     -1.98300      5.83799        -0.003514     -0.003080     -0.002604
     -3.80703     -5.62080     12.68269         0.000125      0.000478     -0.000945
     -3.62886      5.53275      5.84451         0.003303      0.001411     -0.001142
     -5.59896      1.90335     12.72455        -0.003184     -0.002719     -0.000074
      5.70112     -2.16252      5.92317        -0.001111     -0.000689     -0.001120
      3.52658     -5.66196     12.74191        -0.000735      0.000562     -0.000824
      3.69295      5.55981      5.86692        -0.001709      0.000072      0.001470
      1.71879      1.90200     12.71195        -0.000251      0.001853     -0.000620
      5.35510      5.85119      1.02556        -0.004450     -0.000239      0.000990
      3.36140      2.16262      7.95829        -0.002983     -0.000220      0.000516
      3.55552     13.33520      1.05806        -0.001250     -0.000433      0.001424
      1.54581      9.71752      7.89840         0.005986      0.001800     -0.000933
     12.68369      5.83327      1.03721        -0.001399      0.000070     -0.000033
     10.70753      2.23863      7.91516        -0.005766     -0.001805      0.001413
     10.86837     13.37185      0.99131        -0.000717      0.001116      0.000177
      8.89055      9.67335      7.92682        -0.000481     -0.000324      0.000515
      3.90579      1.37725      2.20117        -0.001381      0.002056     -0.003155
      1.71204     -2.23847      9.33662        -0.001036      0.000754      0.000870
      2.10029      8.88909      2.30927        -0.001031     -0.003126      0.003911
      0.08083      5.29309      9.21709        -0.001236     -0.000798     -0.000214
     11.22760      1.36357      2.32870        -0.000018      0.000602     -0.000330
      9.31556     -2.29340      9.21203         0.001440     -0.002519      0.000867
      9.41140      8.88265      2.30843         0.000355     -0.000205     -0.001180
      7.44888      5.21191      9.18712         0.001670     -0.000326     -0.000049
     -0.33964      2.49843      4.56549        -0.000961      0.000931     -0.000883
     -2.35108     -1.13289     11.43210        -0.000157     -0.003656      0.002776
     -2.30580      9.97225      4.53464        -0.000234     -0.001251      0.003314
     -4.17316      6.36348     11.46559        -0.000856     -0.001751      0.001990
      6.97279      2.49185      4.59119         0.001009     -0.000465     -0.000558
      4.97003     -1.15578     11.46677        -0.003549     -0.003281      0.003325
      5.21394     10.02554      4.56211         0.002257      0.000930      0.000092
      3.17129      6.36586     11.41767        -0.001189      0.001410      0.000029
      5.02823      2.39769      0.06182        -0.003556     -0.000063      0.001992
      3.10768     -1.32838      7.29787         0.001875     -0.001043     -0.002496
      3.23971      9.86615      0.11555        -0.000473      0.002231      0.002174
      1.22850      6.22622      7.00256         0.001219      0.001240     -0.002833
     12.36083      2.31536      0.11349         0.000012     -0.001101      0.001375
     10.49822     -1.34280      7.01913        -0.000469     -0.002381     -0.000547
     10.55246      9.84261      0.11037        -0.003000     -0.001499      0.003601
      8.56762      6.19679      6.98796         0.003567     -0.001704     -0.000867
     -1.50000      1.55116      6.75741         0.004278      0.002127     -0.005040
     -3.47510     -2.11014     13.64287        -0.002292      0.001808      0.000682
     -3.31493      8.99380      6.77883         0.000446     -0.000115      0.000513
     -5.29506      5.34213     13.63958         0.000387     -0.001223     -0.001715
      5.83586      1.54284      6.79179        -0.001320     -0.001039      0.002285
      3.84927     -2.12832     13.66947         0.002527     -0.001365     -0.000693
      4.02407      9.06842      6.75787        -0.001207     -0.000203     -0.000088
      2.02568      5.41706     13.62581        -0.001234     -0.000574     -0.000817
      4.85539     -1.05838      2.12144        -0.000546      0.000412      0.001426
      2.84387     -4.63979      8.92813         0.000053      0.002928      0.001091
      3.05763      6.46452      2.09461         0.002866     -0.003965     -0.002809
      1.09222      2.88069      8.99367         0.001537      0.000546      0.000838
     12.18657     -1.07034      2.10733         0.002044     -0.001886     -0.000528
     10.19765     -4.75772      9.02420        -0.002400     -0.003202      0.003005
     10.38131      6.44146      2.11301         0.003997     -0.005510     -0.001887
      8.39371      2.76280      9.01760        -0.000875     -0.001692      0.004368
     -1.33520      4.91943      4.76696         0.001150      0.002565     -0.001755
     -3.31555      1.29101     11.62917        -0.001656      0.001831     -0.000252
     -3.06752     12.47240      4.76762         0.008252      0.008078      0.002673
     -5.10171      8.82606     11.61214         0.001641      0.000966     -0.000130
      5.99038      4.93463      4.77863        -0.001129      0.000475      0.001509
      4.02861      1.29133     11.64921         0.002156     -0.003953     -0.002454
      7.99926     -2.49285      4.73213         0.002036      0.001754     -0.000380
      2.21832      8.80145     11.64886        -0.000979      0.002399     -0.001297
      3.63832     -0.05289      4.27529        -0.002546     -0.001078     -0.000272
      1.74891     -3.95064     11.21749         0.000065     -0.000473      0.000157
      1.92147      7.26466      4.33402         0.000549      0.002369      0.002798
     -0.07353      3.64482     11.22394         0.000186     -0.001074      0.002040
     11.05638     -0.27083      4.34444         0.000073     -0.001398     -0.000528
      9.03403     -3.89966     11.22326        -0.002989     -0.000146      0.001301
      9.24884      7.26709      4.33859        -0.000582      0.001003     -0.008371
      7.25094      3.61015     11.22380        -0.000313     -0.000070      0.001292
     -0.17271      4.12305      2.54403        -0.001554     -0.000877      0.003575
     -2.15731      0.49109      9.40955         0.001759     -0.000077      0.000962
     -2.09722     11.59260      2.49725        -0.000419      0.001110     -0.000598
     -3.96052      7.93695      9.42288         0.001264     -0.000041     -0.000674
      7.11806      4.10853      2.55573        -0.000850      0.000368     -0.000004
      5.18725      0.46108      9.44084        -0.001465      0.001253     -0.001415
      5.43629     11.61372      2.51918         0.000526     -0.000827     -0.000971
      3.34205      8.00976      9.40326        -0.001085     -0.000600     -0.001449
      3.65474      3.90936      1.72922        -0.000636      0.007504     -0.000146
      1.57607      0.28886      8.73121         0.001435      0.002376      0.000522
      1.86115     11.40438      1.76418        -0.002650     -0.001616      0.001162
     -0.16894      7.80587      8.61146         0.000426      0.002644      0.000525
     11.00266      3.87956      1.75832        -0.000470      0.000264      0.000265
      9.12900      0.23342      8.66275         0.002603     -0.003626      0.001055
      9.19300     11.41251      1.73699        -0.001302      0.002216     -0.000122
      7.20579      7.73164      8.65139         0.001447     -0.001653     -0.000042
     -0.11170     -0.00819      5.12475        -0.000499      0.006322     -0.000591
     -2.13819     -3.64829     11.95816        -0.001319      0.003205      0.003212
     -1.94275      7.47830      5.10844        -0.000643     -0.004325     -0.003660
     -3.89678      3.84549     11.98809        -0.000927     -0.000583      0.001288
      7.19225     -0.03207      5.14737         0.003030      0.002410     -0.000907
      5.19497     -3.68680     12.02426        -0.002160      0.001892      0.000568
      5.38636      7.49771      5.13048         0.000393     -0.004900     -0.001499
      3.39972      3.85034     11.99541        -0.000325      0.000654     -0.001704
      1.30444      4.54369      4.74354         0.001759      0.001354     -0.001278
     -0.67930      0.89942     11.60740        -0.000430      0.000900      0.001517
     -0.46095     11.84834      4.59827         0.004018     -0.002453     -0.005740
     -2.47056      8.35815     11.62135         0.002368     -0.000254      0.002470
      8.62816      4.53068      4.72671         0.000825     -0.001380      0.000381
      6.66401      0.85973     11.62955         0.000041      0.000101      0.002667
      6.96821     11.99679      4.70400         0.001484     -0.001124     -0.001935
      4.84856      8.38967     11.59066        -0.000631     -0.000100      0.000268
      2.22312     -0.66855      2.07348        -0.000233      0.000715     -0.001728


--------------------------------------- Ionic step       11  -------------------------------------------




--------------------------------------- Iteration     11(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1759: real time      0.1769
    SETDIJ:  cpu time      2.6869: real time      2.6970
    TRIAL :  cpu time    278.5580: real time    279.7545
    CORREC:  cpu time    280.9504: real time    282.1663
    CHARGE:  cpu time      0.1681: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time    562.5523: real time    564.9767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1799967E-03  (-0.1680024E-03)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298219 magnetization       2.8714815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.86147761
  -Hartree energ DENC   =    -27092.34104088
  -exchange      EXHF   =      4808.52903864
  -V(xc)+E(xc)   XCENC  =      1971.01985496
  PAW double counting   =    319219.12461442  -318341.51262476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.23525674
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49917288 eV

  energy without entropy =    -2093.49917288  energy(sigma->0) =    -2093.49917288
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1824: real time      0.1831
    SETDIJ:  cpu time      2.6829: real time      2.6905
    TRIAL :  cpu time    280.2156: real time    282.7671
    CORREC:  cpu time    278.2587: real time    279.4958
    CHARGE:  cpu time      0.1706: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time    561.5145: real time    565.3147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1679419E-03  (-0.3131924E-04)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298308 magnetization       2.8714732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.86147761
  -Hartree energ DENC   =    -27092.36395473
  -exchange      EXHF   =      4808.52916019
  -V(xc)+E(xc)   XCENC  =      1971.02000044
  PAW double counting   =    319220.44148963  -318342.82957849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21269934
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49934082 eV

  energy without entropy =    -2093.49934082  energy(sigma->0) =    -2093.49934082
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2612: real time      0.2623
    SETDIJ:  cpu time      2.6776: real time      2.6859
    TRIAL :  cpu time    279.5455: real time    280.7984
    CORREC:  cpu time    280.7331: real time    281.9780
    CHARGE:  cpu time      0.1705: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time    563.4014: real time    565.9120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3131919E-04  (-0.6863944E-05)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298507 magnetization       2.8714791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.86147761
  -Hartree energ DENC   =    -27092.36065612
  -exchange      EXHF   =      4808.52943661
  -V(xc)+E(xc)   XCENC  =      1971.02006989
  PAW double counting   =    319220.27182720  -318342.65956371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21672750
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49937214 eV

  energy without entropy =    -2093.49937214  energy(sigma->0) =    -2093.49937214
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1824: real time      0.1833
    SETDIJ:  cpu time      2.6855: real time      2.6931
    TRIAL :  cpu time    278.9832: real time    280.1474
    CORREC:  cpu time    279.3548: real time    280.5228
    CHARGE:  cpu time      0.1706: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time    561.3770: real time    563.7304

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6859535E-05  (-0.1647310E-05)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298536 magnetization       2.8714818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.86147761
  -Hartree energ DENC   =    -27092.35569686
  -exchange      EXHF   =      4808.52936472
  -V(xc)+E(xc)   XCENC  =      1971.02000496
  PAW double counting   =    319220.25423676  -318342.64209005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22144001
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49937900 eV

  energy without entropy =    -2093.49937900  energy(sigma->0) =    -2093.49937900
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1823: real time      0.1832
    SETDIJ:  cpu time      2.6800: real time      2.6882
    TRIAL :  cpu time    277.9798: real time    279.2178
    CORREC:  cpu time    278.8960: real time    280.1368
    CHARGE:  cpu time      0.1702: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time    559.9093: real time    562.4089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1647464E-05  (-0.5120717E-06)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298543 magnetization       2.8714812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.86147761
  -Hartree energ DENC   =    -27092.35664216
  -exchange      EXHF   =      4808.52947288
  -V(xc)+E(xc)   XCENC  =      1971.02004334
  PAW double counting   =    319220.36773036  -318342.75557870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22064785
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49938065 eV

  energy without entropy =    -2093.49938065  energy(sigma->0) =    -2093.49938065
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


--------------------------------------- Ionic step       12  -------------------------------------------




--------------------------------------- Iteration     12(   1)  ---------------------------------------


    POTLOK:  cpu time      0.4352: real time      0.4372
    SETDIJ:  cpu time      2.6902: real time      2.7000
    TRIAL :  cpu time    271.8678: real time    273.1888
    CORREC:  cpu time    274.8917: real time    276.5441
    CHARGE:  cpu time      0.1652: real time      0.1660
    --------------------------------------------
      LOOP:  cpu time    550.0628: real time    553.0488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8337552E-04  (-0.7763002E-04)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298301 magnetization       2.8714807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.85355237
  -Hartree energ DENC   =    -27092.36155793
  -exchange      EXHF   =      4808.52956268
  -V(xc)+E(xc)   XCENC  =      1971.02008330
  PAW double counting   =    319220.66068029  -318343.04856544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22366689
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49929727 eV

  energy without entropy =    -2093.49929727  energy(sigma->0) =    -2093.49929727
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1822: real time      0.1830
    SETDIJ:  cpu time      2.6891: real time      2.6981
    TRIAL :  cpu time    290.9115: real time    296.5891
    CORREC:  cpu time    278.3155: real time    279.5961
    CHARGE:  cpu time      0.1689: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time    572.2683: real time    579.2478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7763044E-04  (-0.1499176E-04)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298493 magnetization       2.8714769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.85355237
  -Hartree energ DENC   =    -27092.36519702
  -exchange      EXHF   =      4808.52890525
  -V(xc)+E(xc)   XCENC  =      1971.01982413
  PAW double counting   =    319219.96291055  -318342.35070558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21927896
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49937490 eV

  energy without entropy =    -2093.49937490  energy(sigma->0) =    -2093.49937490
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1826: real time      0.1834
    SETDIJ:  cpu time      2.6865: real time      2.6949
    TRIAL :  cpu time    346.8591: real time    352.8911
    CORREC:  cpu time    324.1861: real time    338.7682
    CHARGE:  cpu time      0.1677: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time    674.0830: real time    694.7182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1499186E-04  (-0.3153537E-05)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298623 magnetization       2.8714803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.85355237
  -Hartree energ DENC   =    -27092.36832457
  -exchange      EXHF   =      4808.52943135
  -V(xc)+E(xc)   XCENC  =      1971.02004472
  PAW double counting   =    319220.52396864  -318342.91168112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21699563
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49938990 eV

  energy without entropy =    -2093.49938990  energy(sigma->0) =    -2093.49938990
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1828: real time      0.1836
    SETDIJ:  cpu time      2.6916: real time      2.6995
    TRIAL :  cpu time    278.5211: real time    279.6124
    CORREC:  cpu time    280.0772: real time    281.1883
    CHARGE:  cpu time      0.1677: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time    561.6409: real time    563.8642

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3149998E-05  (-0.7573252E-06)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298623 magnetization       2.8714812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.85355237
  -Hartree energ DENC   =    -27092.36558484
  -exchange      EXHF   =      4808.52941759
  -V(xc)+E(xc)   XCENC  =      1971.02002783
  PAW double counting   =    319220.83599229  -318343.22381704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21959559
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49939305 eV

  energy without entropy =    -2093.49939305  energy(sigma->0) =    -2093.49939305
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1827: real time      0.1834
    SETDIJ:  cpu time      2.6847: real time      2.6932
    TRIAL :  cpu time    278.2817: real time    279.3782
    CORREC:  cpu time    279.6824: real time    280.8473
    EDDIAG:  cpu time    279.7409: real time    281.9854
    CHARGE:  cpu time      0.1729: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time    840.7464: real time    845.2709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7562121E-06  (-0.2384915E-06)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298594 magnetization       2.8714810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.85355237
  -Hartree energ DENC   =    -27092.36535516
  -exchange      EXHF   =      4808.52945739
  -V(xc)+E(xc)   XCENC  =      1971.02002501
  PAW double counting   =    319220.77273604  -318343.16056600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21981692
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49939380 eV

  energy without entropy =    -2093.49939380  energy(sigma->0) =    -2093.49939380
  exchange ACFDT corr.  =        -0.00000000  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  -5.0353       2  -5.2473       3  -4.7001       4  -5.3183       5  -5.3596
       6  -5.3620       7  -5.2082       8  -5.3656       9  -5.3322      10  -5.2383
      11  -5.2824      12  -5.3391      13  -5.3470      14  -4.7268      15  -5.3491
      16  -5.3458      17 -70.7501      18 -70.8658      19 -70.9339      20 -70.8036
      21 -70.9007      22 -70.9069      23 -70.9035      24 -70.9337      25 -70.9016
      26 -70.7006      27 -70.8042      28 -70.9163      29 -70.8035      30 -70.9159
      31 -70.8559      32 -82.1254      33 -82.0205      34 -82.0559      35 -82.0579
      36 -82.1777      37 -82.1280      38 -82.1184      39 -82.0802      40 -81.8728
      41 -82.1351      42 -82.1108      43 -82.1401      44 -81.3984      45 -82.1360
      46 -82.1307      47 -82.1699      48 -81.9129      49 -81.4323      50 -82.1040
      51 -82.1251      52 -82.1560      53 -81.9498      54 -82.1450      55 -82.1406
      56 -82.0490      57 -82.1685      58 -81.9821      59 -82.0957      60 -82.0047
      61 -82.1182      62 -82.0704      63 -82.1629      64 -81.1455      65 -81.6016
      66 -81.7556      67 -81.8026      68 -81.7871      69 -81.7444      70 -81.8290
      71 -81.8025      72 -81.7683      73 -81.7888      74 -81.0914      75 -81.8098
      76 -81.7898      77 -81.7665      78 -81.6448      79 -81.7986      80 -63.3476
      81 -63.5732      82 -63.5658      83 -63.5847      84 -62.2056      85 -63.5663
      86 -63.5314      87 -63.5939      88 -63.5810      89 -63.4620      90 -63.5322
      91 -63.4113      92 -63.5944      93 -63.5652      94 -63.4966      95 -63.5000
      96 -64.0253      97 -64.0629      98 -64.3404      99 -64.3944     100 -64.3950
     101 -64.3115     102 -64.4092     103 -64.4177     104 -64.3404     105 -64.3995
     106 -64.0839     107 -64.3976     108 -64.3278     109 -64.3541     110 -64.3130
     111 -64.4162     112 -63.3671     113 -62.2031     114 -63.4776     115 -63.4523
     116 -63.4989     117 -63.3855     118 -63.4751     119 -63.4989     120 -63.4369
     121 -63.5145     122 -63.3744     123 -63.3875     124 -63.3407     125 -63.4621
     126 -63.3621     127 -63.4971     128 -64.0165     129 -64.1513     130 -64.2686
     131 -64.2313     132 -64.2629     133 -64.2231     134 -64.3153     135 -64.2901
     136 -64.2714     137 -64.2844     138 -63.9282     139 -64.3081     140 -64.2649
     141 -64.2893     142 -63.9225     143 -64.2737     144 -62.0236     145 -63.0979
     146 -63.1732     147 -63.2915     148 -63.2298     149 -63.2199     150 -63.2664
     151 -63.2718     152 -63.2593     153 -63.2431     154 -62.9260     155 -63.2511
     156 -63.2475     157 -63.1580     158 -63.1970     159 -63.2185     160 -64.2101
     161 -64.0130     162 -64.2059     163 -64.2038     164 -64.3116     165 -64.2265
     166 -64.2646     167 -64.2695     168 -64.1224     169 -64.2963     170 -64.1966
     171 -64.2777     172 -63.9664     173 -64.2515     174 -64.2479     175 -64.3192
     176 -63.1975     177 -63.2534     178 -61.9106     179 -63.2646     180 -63.2447
     181 -63.2454     182 -63.1390     183 -63.2512     184 -62.9649     185 -63.1401
     186 -63.2339     187 -63.2659     188 -63.2246     189 -63.1559     190 -63.2623
     191 -63.2047     192 -64.2570     193 -64.3884     194 -64.1955     195 -64.3260
     196 -64.3081     197 -64.3673     198 -64.2927     199 -64.3722     200 -64.3094
     201 -64.0540     202 -64.3631     203 -64.3403     204 -64.3558     205 -63.9965
     206 -64.3786     207 -64.3640     208 -36.5489



 E-fermi :   2.3207     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2957753067

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7819      1.00000
      3     -23.7383      1.00000
      4     -23.6813      1.00000
      5     -23.6707      1.00000
      6     -23.6445      1.00000
      7     -23.5525      1.00000
      8     -23.5017      1.00000
      9     -23.4012      1.00000
     10     -23.3693      1.00000
     11     -23.3397      1.00000
     12     -23.3125      1.00000
     13     -23.2931      1.00000
     14     -23.2599      1.00000
     15     -23.2326      1.00000
     16     -23.2152      1.00000
     17     -23.1044      1.00000
     18     -23.0721      1.00000
     19     -23.0507      1.00000
     20     -23.0371      1.00000
     21     -23.0274      1.00000
     22     -23.0091      1.00000
     23     -23.0004      1.00000
     24     -22.9741      1.00000
     25     -22.9215      1.00000
     26     -22.8887      1.00000
     27     -22.8766      1.00000
     28     -22.8697      1.00000
     29     -22.6588      1.00000
     30     -22.6077      1.00000
     31     -22.5790      1.00000
     32     -22.5186      1.00000
     33     -22.4803      1.00000
     34     -22.4267      1.00000
     35     -22.4090      1.00000
     36     -22.3729      1.00000
     37     -22.3615      1.00000
     38     -22.3302      1.00000
     39     -22.3051      1.00000
     40     -22.2954      1.00000
     41     -22.2833      1.00000
     42     -22.2715      1.00000
     43     -22.2316      1.00000
     44     -22.1958      1.00000
     45     -21.9341      1.00000
     46     -21.9300      1.00000
     47     -21.9292      1.00000
     48     -21.9191      1.00000
     49     -21.9131      1.00000
     50     -21.9118      1.00000
     51     -21.8965      1.00000
     52     -21.8948      1.00000
     53     -21.8928      1.00000
     54     -21.8927      1.00000
     55     -21.8727      1.00000
     56     -21.8707      1.00000
     57     -21.8510      1.00000
     58     -21.8177      1.00000
     59     -21.7750      1.00000
     60     -21.7592      1.00000
     61     -21.7385      1.00000
     62     -21.7259      1.00000
     63     -21.7073      1.00000
     64     -21.6902      1.00000
     65     -21.6302      1.00000
     66     -21.5862      1.00000
     67     -21.5685      1.00000
     68     -21.5602      1.00000
     69     -21.5441      1.00000
     70     -21.4863      1.00000
     71     -21.4712      1.00000
     72     -21.4649      1.00000
     73     -21.4551      1.00000
     74     -21.4422      1.00000
     75     -21.4312      1.00000
     76     -21.4107      1.00000
     77     -21.3843      1.00000
     78     -21.3699      1.00000
     79     -21.3497      1.00000
     80     -21.3060      1.00000
     81     -21.2554      1.00000
     82     -21.2172      1.00000
     83     -21.1930      1.00000
     84     -21.1628      1.00000
     85     -21.1429      1.00000
     86     -21.1389      1.00000
     87     -21.1305      1.00000
     88     -21.1085      1.00000
     89     -21.1042      1.00000
     90     -21.0946      1.00000
     91     -21.0876      1.00000
     92     -21.0767      1.00000
     93     -21.0705      1.00000
     94     -21.0578      1.00000
     95     -21.0493      1.00000
     96     -21.0451      1.00000
     97     -21.0376      1.00000
     98     -21.0262      1.00000
     99     -21.0203      1.00000
    100     -21.0162      1.00000
    101     -21.0079      1.00000
    102     -20.9860      1.00000
    103     -20.9818      1.00000
    104     -20.9801      1.00000
    105     -20.9611      1.00000
    106     -20.9535      1.00000
    107     -20.9355      1.00000
    108     -20.9080      1.00000
    109     -20.8531      1.00000
    110     -20.8476      1.00000
    111     -20.8192      1.00000
    112     -20.8179      1.00000
    113     -20.8035      1.00000
    114     -20.7991      1.00000
    115     -20.7880      1.00000
    116     -20.7406      1.00000
    117     -20.6862      1.00000
    118     -20.6741      1.00000
    119     -20.6430      1.00000
    120     -20.6336      1.00000
    121     -20.6209      1.00000
    122     -20.6196      1.00000
    123     -20.6148      1.00000
    124     -20.6034      1.00000
    125     -20.0032      1.00000
    126     -19.8941      1.00000
    127     -19.7273      1.00000
    128     -19.5788      1.00000
    129     -13.6475      1.00000
    130     -13.6411      1.00000
    131     -13.6378      1.00000
    132     -13.6268      1.00000
    133     -13.6237      1.00000
    134     -13.6224      1.00000
    135     -13.6199      1.00000
    136     -13.6170      1.00000
    137     -13.6130      1.00000
    138     -13.6117      1.00000
    139     -13.6093      1.00000
    140     -13.6032      1.00000
    141     -13.6000      1.00000
    142     -13.5984      1.00000
    143     -13.5928      1.00000
    144     -13.5902      1.00000
    145     -13.5810      1.00000
    146     -13.5746      1.00000
    147     -13.5718      1.00000
    148     -13.5685      1.00000
    149     -13.5650      1.00000
    150     -13.5644      1.00000
    151     -13.5542      1.00000
    152     -13.5497      1.00000
    153     -13.5491      1.00000
    154     -13.5427      1.00000
    155     -13.5354      1.00000
    156     -13.5343      1.00000
    157     -13.5298      1.00000
    158     -13.5279      1.00000
    159     -13.5204      1.00000
    160     -13.4990      1.00000
    161     -13.4959      1.00000
    162     -13.4871      1.00000
    163     -13.4834      1.00000
    164     -13.4653      1.00000
    165     -13.4622      1.00000
    166     -13.4435      1.00000
    167     -13.4139      1.00000
    168     -13.3306      1.00000
    169     -13.3121      1.00000
    170     -13.2192      1.00000
    171     -13.0350      1.00000
    172     -13.0098      1.00000
    173     -12.9881      1.00000
    174     -12.9854      1.00000
    175     -12.9499      1.00000
    176     -12.9048      1.00000
    177     -11.5981      1.00000
    178     -11.4492      1.00000
    179     -11.4223      1.00000
    180     -11.3083      1.00000
    181     -11.0278      1.00000
    182     -10.9175      1.00000
    183     -10.8882      1.00000
    184     -10.8254      1.00000
    185     -10.7846      1.00000
    186     -10.7796      1.00000
    187     -10.7255      1.00000
    188     -10.6891      1.00000
    189     -10.6186      1.00000
    190     -10.5934      1.00000
    191     -10.5797      1.00000
    192     -10.4522      1.00000
    193     -10.2026      1.00000
    194     -10.1371      1.00000
    195     -10.0958      1.00000
    196     -10.0709      1.00000
    197     -10.0079      1.00000
    198      -9.9855      1.00000
    199      -9.9541      1.00000
    200      -9.8978      1.00000
    201      -9.8684      1.00000
    202      -9.8278      1.00000
    203      -9.7770      1.00000
    204      -9.7179      1.00000
    205      -9.2611      1.00000
    206      -9.0906      1.00000
    207      -8.9769      1.00000
    208      -8.9735      1.00000
    209      -8.9416      1.00000
    210      -8.9051      1.00000
    211      -8.8728      1.00000
    212      -8.8367      1.00000
    213      -8.8027      1.00000
    214      -8.7739      1.00000
    215      -8.7247      1.00000
    216      -8.6682      1.00000
    217      -8.5825      1.00000
    218      -8.4867      1.00000
    219      -8.4143      1.00000
    220      -8.3905      1.00000
    221      -8.2252      1.00000
    222      -8.1682      1.00000
    223      -8.1207      1.00000
    224      -8.0660      1.00000
    225      -8.0391      1.00000
    226      -8.0303      1.00000
    227      -8.0128      1.00000
    228      -8.0088      1.00000
    229      -7.9808      1.00000
    230      -7.9609      1.00000
    231      -7.9474      1.00000
    232      -7.9264      1.00000
    233      -7.8889      1.00000
    234      -7.8803      1.00000
    235      -7.8649      1.00000
    236      -7.8539      1.00000
    237      -7.8288      1.00000
    238      -7.8056      1.00000
    239      -7.7680      1.00000
    240      -7.7481      1.00000
    241      -7.7229      1.00000
    242      -7.7128      1.00000
    243      -7.6502      1.00000
    244      -7.6135      1.00000
    245      -7.6040      1.00000
    246      -7.5645      1.00000
    247      -7.5400      1.00000
    248      -7.5071      1.00000
    249      -7.4898      1.00000
    250      -7.4721      1.00000
    251      -7.4539      1.00000
    252      -7.3903      1.00000
    253      -7.3351      1.00000
    254      -7.3082      1.00000
    255      -7.2936      1.00000
    256      -6.9028      1.00000
    257      -6.8976      1.00000
    258      -6.8744      1.00000
    259      -6.8593      1.00000
    260      -6.8487      1.00000
    261      -6.8380      1.00000
    262      -6.8132      1.00000
    263      -6.8023      1.00000
    264      -6.7838      1.00000
    265      -6.7626      1.00000
    266      -6.7119      1.00000
    267      -6.7024      1.00000
    268      -6.6704      1.00000
    269      -6.6628      1.00000
    270      -6.6523      1.00000
    271      -6.6364      1.00000
    272      -6.6103      1.00000
    273      -6.5880      1.00000
    274      -6.5602      1.00000
    275      -6.5141      1.00000
    276      -6.4983      1.00000
    277      -6.4821      1.00000
    278      -6.4620      1.00000
    279      -6.4507      1.00000
    280      -6.4302      1.00000
    281      -6.4152      1.00000
    282      -6.4002      1.00000
    283      -6.3845      1.00000
    284      -6.3519      1.00000
    285      -6.3326      1.00000
    286      -6.3293      1.00000
    287      -6.3105      1.00000
    288      -6.3019      1.00000
    289      -6.2676      1.00000
    290      -6.2311      1.00000
    291      -6.2219      1.00000
    292      -6.2116      1.00000
    293      -6.1955      1.00000
    294      -6.1791      1.00000
    295      -6.1589      1.00000
    296      -6.1459      1.00000
    297      -6.1326      1.00000
    298      -6.0886      1.00000
    299      -6.0732      1.00000
    300      -6.0562      1.00000
    301      -6.0129      1.00000
    302      -5.9471      1.00000
    303      -5.9183      1.00000
    304      -5.9077      1.00000
    305      -5.8482      1.00000
    306      -5.8349      1.00000
    307      -5.7958      1.00000
    308      -5.7527      1.00000
    309      -5.7092      1.00000
    310      -5.6667      1.00000
    311      -5.6349      1.00000
    312      -5.5724      1.00000
    313      -5.5393      1.00000
    314      -5.5285      1.00000
    315      -5.4994      1.00000
    316      -5.4821      1.00000
    317      -5.4560      1.00000
    318      -5.4323      1.00000
    319      -5.4191      1.00000
    320      -5.4083      1.00000
    321      -5.3812      1.00000
    322      -5.3641      1.00000
    323      -5.3300      1.00000
    324      -5.3220      1.00000
    325      -5.2667      1.00000
    326      -5.2515      1.00000
    327      -5.2231      1.00000
    328      -5.1946      1.00000
    329      -5.1776      1.00000
    330      -5.1415      1.00000
    331      -5.1187      1.00000
    332      -5.0746      1.00000
    333      -5.0657      1.00000
    334      -5.0577      1.00000
    335      -5.0370      1.00000
    336      -5.0215      1.00000
    337      -5.0097      1.00000
    338      -4.9919      1.00000
    339      -4.9765      1.00000
    340      -4.9561      1.00000
    341      -4.9350      1.00000
    342      -4.9178      1.00000
    343      -4.9115      1.00000
    344      -4.8778      1.00000
    345      -4.8668      1.00000
    346      -4.8629      1.00000
    347      -4.8480      1.00000
    348      -4.8326      1.00000
    349      -4.8195      1.00000
    350      -4.8119      1.00000
    351      -4.7915      1.00000
    352      -4.7841      1.00000
    353      -4.7650      1.00000
    354      -4.7534      1.00000
    355      -4.7397      1.00000
    356      -4.7200      1.00000
    357      -4.7157      1.00000
    358      -4.6896      1.00000
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    365      -4.5934      1.00000
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    367      -4.5722      1.00000
    368      -4.5348      1.00000
    369      -4.5264      1.00000
    370      -4.5141      1.00000
    371      -4.5058      1.00000
    372      -4.5014      1.00000
    373      -4.4883      1.00000
    374      -4.4851      1.00000
    375      -4.4793      1.00000
    376      -4.4648      1.00000
    377      -4.4607      1.00000
    378      -4.4475      1.00000
    379      -4.4282      1.00000
    380      -4.4190      1.00000
    381      -4.4146      1.00000
    382      -4.3954      1.00000
    383      -4.3686      1.00000
    384      -4.3448      1.00000
    385      -4.3380      1.00000
    386      -4.3275      1.00000
    387      -4.2970      1.00000
    388      -4.2800      1.00000
    389      -4.2703      1.00000
    390      -4.2512      1.00000
    391      -4.2288      1.00000
    392      -4.2258      1.00000
    393      -4.2148      1.00000
    394      -4.2103      1.00000
    395      -4.2017      1.00000
    396      -4.1716      1.00000
    397      -4.1553      1.00000
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    399      -4.1238      1.00000
    400      -4.1045      1.00000
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    403      -4.0392      1.00000
    404      -4.0075      1.00000
    405      -3.9985      1.00000
    406      -3.9933      1.00000
    407      -3.9705      1.00000
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    409      -3.9417      1.00000
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    411      -3.9192      1.00000
    412      -3.9031      1.00000
    413      -3.8773      1.00000
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    417      -3.8032      1.00000
    418      -3.7940      1.00000
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    420      -3.7450      1.00000
    421      -3.7331      1.00000
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    423      -3.7105      1.00000
    424      -3.6887      1.00000
    425      -3.6826      1.00000
    426      -3.6658      1.00000
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    428      -3.6434      1.00000
    429      -3.6273      1.00000
    430      -3.6226      1.00000
    431      -3.6132      1.00000
    432      -3.5885      1.00000
    433      -3.5835      1.00000
    434      -3.5711      1.00000
    435      -3.5558      1.00000
    436      -3.5505      1.00000
    437      -3.5386      1.00000
    438      -3.5336      1.00000
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    447      -3.4214      1.00000
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    449      -3.4054      1.00000
    450      -3.3910      1.00000
    451      -3.3803      1.00000
    452      -3.3627      1.00000
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    680      10.6860      0.00000
 Fermi energy:         2.3207235157

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7818      1.00000
      3     -23.7382      1.00000
      4     -23.6810      1.00000
      5     -23.6707      1.00000
      6     -23.6444      1.00000
      7     -23.5520      1.00000
      8     -23.5010      1.00000
      9     -23.4011      1.00000
     10     -23.3692      1.00000
     11     -23.3397      1.00000
     12     -23.3122      1.00000
     13     -23.2926      1.00000
     14     -23.2596      1.00000
     15     -23.2321      1.00000
     16     -23.2140      1.00000
     17     -23.1044      1.00000
     18     -23.0721      1.00000
     19     -23.0507      1.00000
     20     -23.0370      1.00000
     21     -23.0273      1.00000
     22     -23.0080      1.00000
     23     -23.0003      1.00000
     24     -22.9739      1.00000
     25     -22.9203      1.00000
     26     -22.8877      1.00000
     27     -22.8746      1.00000
     28     -22.8673      1.00000
     29     -22.6587      1.00000
     30     -22.6071      1.00000
     31     -22.5788      1.00000
     32     -22.5177      1.00000
     33     -22.4801      1.00000
     34     -22.4266      1.00000
     35     -22.4089      1.00000
     36     -22.3729      1.00000
     37     -22.3613      1.00000
     38     -22.3295      1.00000
     39     -22.3045      1.00000
     40     -22.2944      1.00000
     41     -22.2811      1.00000
     42     -22.2701      1.00000
     43     -22.2298      1.00000
     44     -22.1934      1.00000
     45     -21.9341      1.00000
     46     -21.9300      1.00000
     47     -21.9292      1.00000
     48     -21.9191      1.00000
     49     -21.9131      1.00000
     50     -21.9118      1.00000
     51     -21.8965      1.00000
     52     -21.8948      1.00000
     53     -21.8928      1.00000
     54     -21.8927      1.00000
     55     -21.8727      1.00000
     56     -21.8707      1.00000
     57     -21.8510      1.00000
     58     -21.8177      1.00000
     59     -21.7746      1.00000
     60     -21.7583      1.00000
     61     -21.7377      1.00000
     62     -21.7249      1.00000
     63     -21.7062      1.00000
     64     -21.6895      1.00000
     65     -21.6290      1.00000
     66     -21.5860      1.00000
     67     -21.5684      1.00000
     68     -21.5601      1.00000
     69     -21.5439      1.00000
     70     -21.4860      1.00000
     71     -21.4711      1.00000
     72     -21.4648      1.00000
     73     -21.4550      1.00000
     74     -21.4421      1.00000
     75     -21.4312      1.00000
     76     -21.4106      1.00000
     77     -21.3842      1.00000
     78     -21.3697      1.00000
     79     -21.3495      1.00000
     80     -21.3058      1.00000
     81     -21.2553      1.00000
     82     -21.2172      1.00000
     83     -21.1930      1.00000
     84     -21.1627      1.00000
     85     -21.1428      1.00000
     86     -21.1388      1.00000
     87     -21.1303      1.00000
     88     -21.1085      1.00000
     89     -21.1041      1.00000
     90     -21.0944      1.00000
     91     -21.0875      1.00000
     92     -21.0766      1.00000
     93     -21.0704      1.00000
     94     -21.0578      1.00000
     95     -21.0492      1.00000
     96     -21.0450      1.00000
     97     -21.0376      1.00000
     98     -21.0261      1.00000
     99     -21.0202      1.00000
    100     -21.0161      1.00000
    101     -21.0077      1.00000
    102     -20.9859      1.00000
    103     -20.9818      1.00000
    104     -20.9798      1.00000
    105     -20.9605      1.00000
    106     -20.9532      1.00000
    107     -20.9350      1.00000
    108     -20.9077      1.00000
    109     -20.8530      1.00000
    110     -20.8476      1.00000
    111     -20.8191      1.00000
    112     -20.8178      1.00000
    113     -20.8034      1.00000
    114     -20.7990      1.00000
    115     -20.7879      1.00000
    116     -20.7370      1.00000
    117     -20.6862      1.00000
    118     -20.6741      1.00000
    119     -20.6429      1.00000
    120     -20.6335      1.00000
    121     -20.6209      1.00000
    122     -20.6189      1.00000
    123     -20.6147      1.00000
    124     -20.5986      1.00000
    125     -19.8999      1.00000
    126     -19.7860      1.00000
    127     -19.6176      1.00000
    128     -19.4657      1.00000
    129     -13.6475      1.00000
    130     -13.6411      1.00000
    131     -13.6378      1.00000
    132     -13.6268      1.00000
    133     -13.6237      1.00000
    134     -13.6224      1.00000
    135     -13.6199      1.00000
    136     -13.6170      1.00000
    137     -13.6130      1.00000
    138     -13.6117      1.00000
    139     -13.6093      1.00000
    140     -13.6032      1.00000
    141     -13.6000      1.00000
    142     -13.5984      1.00000
    143     -13.5928      1.00000
    144     -13.5902      1.00000
    145     -13.5810      1.00000
    146     -13.5746      1.00000
    147     -13.5718      1.00000
    148     -13.5685      1.00000
    149     -13.5650      1.00000
    150     -13.5644      1.00000
    151     -13.5542      1.00000
    152     -13.5497      1.00000
    153     -13.5491      1.00000
    154     -13.5427      1.00000
    155     -13.5354      1.00000
    156     -13.5343      1.00000
    157     -13.5298      1.00000
    158     -13.5279      1.00000
    159     -13.5204      1.00000
    160     -13.4990      1.00000
    161     -13.4959      1.00000
    162     -13.4871      1.00000
    163     -13.4834      1.00000
    164     -13.4653      1.00000
    165     -13.4622      1.00000
    166     -13.4435      1.00000
    167     -13.4138      1.00000
    168     -13.3302      1.00000
    169     -13.3118      1.00000
    170     -13.2180      1.00000
    171     -13.0351      1.00000
    172     -13.0099      1.00000
    173     -12.9880      1.00000
    174     -12.9855      1.00000
    175     -12.9499      1.00000
    176     -12.9047      1.00000
    177     -11.5978      1.00000
    178     -11.4484      1.00000
    179     -11.4217      1.00000
    180     -11.3070      1.00000
    181     -11.0277      1.00000
    182     -10.9164      1.00000
    183     -10.8881      1.00000
    184     -10.8250      1.00000
    185     -10.7844      1.00000
    186     -10.7783      1.00000
    187     -10.7241      1.00000
    188     -10.6884      1.00000
    189     -10.6169      1.00000
    190     -10.5915      1.00000
    191     -10.5782      1.00000
    192     -10.4496      1.00000
    193     -10.2023      1.00000
    194     -10.1352      1.00000
    195     -10.0953      1.00000
    196     -10.0679      1.00000
    197     -10.0078      1.00000
    198      -9.9832      1.00000
    199      -9.9516      1.00000
    200      -9.8977      1.00000
    201      -9.8643      1.00000
    202      -9.8275      1.00000
    203      -9.7734      1.00000
    204      -9.7146      1.00000
    205      -9.2600      1.00000
    206      -9.0896      1.00000
    207      -8.9768      1.00000
    208      -8.9730      1.00000
    209      -8.9412      1.00000
    210      -8.9050      1.00000
    211      -8.8720      1.00000
    212      -8.8329      1.00000
    213      -8.8013      1.00000
    214      -8.7713      1.00000
    215      -8.7204      1.00000
    216      -8.6658      1.00000
    217      -8.5787      1.00000
    218      -8.4857      1.00000
    219      -8.4120      1.00000
    220      -8.3887      1.00000
    221      -8.2235      1.00000
    222      -8.1657      1.00000
    223      -8.1200      1.00000
    224      -8.0659      1.00000
    225      -8.0390      1.00000
    226      -8.0300      1.00000
    227      -8.0124      1.00000
    228      -8.0087      1.00000
    229      -7.9802      1.00000
    230      -7.9593      1.00000
    231      -7.9472      1.00000
    232      -7.9258      1.00000
    233      -7.8885      1.00000
    234      -7.8800      1.00000
    235      -7.8646      1.00000
    236      -7.8532      1.00000
    237      -7.8268      1.00000
    238      -7.8047      1.00000
    239      -7.7666      1.00000
    240      -7.7479      1.00000
    241      -7.7211      1.00000
    242      -7.7109      1.00000
    243      -7.6494      1.00000
    244      -7.6122      1.00000
    245      -7.6036      1.00000
    246      -7.5637      1.00000
    247      -7.5392      1.00000
    248      -7.5062      1.00000
    249      -7.4895      1.00000
    250      -7.4716      1.00000
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    252      -7.3846      1.00000
    253      -7.3320      1.00000
    254      -7.3053      1.00000
    255      -7.2909      1.00000
    256      -6.9027      1.00000
    257      -6.8975      1.00000
    258      -6.8743      1.00000
    259      -6.8590      1.00000
    260      -6.8482      1.00000
    261      -6.8379      1.00000
    262      -6.8130      1.00000
    263      -6.8018      1.00000
    264      -6.7834      1.00000
    265      -6.7621      1.00000
    266      -6.7114      1.00000
    267      -6.7017      1.00000
    268      -6.6699      1.00000
    269      -6.6620      1.00000
    270      -6.6519      1.00000
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    274      -6.5592      1.00000
    275      -6.5127      1.00000
    276      -6.4981      1.00000
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    278      -6.4599      1.00000
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    280      -6.4245      1.00000
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    300      -6.0196      1.00000
    301      -5.9852      1.00000
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    315      -5.4751      1.00000
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    359      -4.6735      1.00000
    360      -4.6580      1.00000
    361      -4.6255      1.00000
    362      -4.6180      1.00000
    363      -4.6010      1.00000
    364      -4.5823      1.00000
    365      -4.5774      1.00000
    366      -4.5747      1.00000
    367      -4.5449      1.00000
    368      -4.5298      1.00000
    369      -4.5160      1.00000
    370      -4.5042      1.00000
    371      -4.4980      1.00000
    372      -4.4895      1.00000
    373      -4.4825      1.00000
    374      -4.4738      1.00000
    375      -4.4648      1.00000
    376      -4.4611      1.00000
    377      -4.4480      1.00000
    378      -4.4270      1.00000
    379      -4.4161      1.00000
    380      -4.4035      1.00000
    381      -4.3901      1.00000
    382      -4.3720      1.00000
    383      -4.3370      1.00000
    384      -4.3318      1.00000
    385      -4.3162      1.00000
    386      -4.3008      1.00000
    387      -4.2686      1.00000
    388      -4.2527      1.00000
    389      -4.2429      1.00000
    390      -4.2244      1.00000
    391      -4.2226      1.00000
    392      -4.2116      1.00000
    393      -4.1960      1.00000
    394      -4.1791      1.00000
    395      -4.1593      1.00000
    396      -4.1429      1.00000
    397      -4.1374      1.00000
    398      -4.1084      1.00000
    399      -4.0938      1.00000
    400      -4.0759      1.00000
    401      -4.0554      1.00000
    402      -4.0359      1.00000
    403      -4.0100      1.00000
    404      -3.9875      1.00000
    405      -3.9829      1.00000
    406      -3.9662      1.00000
    407      -3.9604      1.00000
    408      -3.9291      1.00000
    409      -3.9185      1.00000
    410      -3.9115      1.00000
    411      -3.8865      1.00000
    412      -3.8631      1.00000
    413      -3.8517      1.00000
    414      -3.8409      1.00000
    415      -3.8114      1.00000
    416      -3.7842      1.00000
    417      -3.7745      1.00000
    418      -3.7571      1.00000
    419      -3.7348      1.00000
    420      -3.7220      1.00000
    421      -3.7166      1.00000
    422      -3.6889      1.00000
    423      -3.6850      1.00000
    424      -3.6774      1.00000
    425      -3.6667      1.00000
    426      -3.6544      1.00000
    427      -3.6424      1.00000
    428      -3.6214      1.00000
    429      -3.6168      1.00000
    430      -3.6115      1.00000
    431      -3.5914      1.00000
    432      -3.5697      1.00000
    433      -3.5629      1.00000
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    435      -3.5346      1.00000
    436      -3.5305      1.00000
    437      -3.5286      1.00000
    438      -3.5146      1.00000
    439      -3.5021      1.00000
    440      -3.4968      1.00000
    441      -3.4730      1.00000
    442      -3.4705      1.00000
    443      -3.4418      1.00000
    444      -3.4394      1.00000
    445      -3.4288      1.00000
    446      -3.4164      1.00000
    447      -3.4078      1.00000
    448      -3.4013      1.00000
    449      -3.3838      1.00000
    450      -3.3717      1.00000
    451      -3.3566      1.00000
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    453      -3.3235      1.00000
    454      -3.3210      1.00000
    455      -3.3090      1.00000
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    457      -3.2924      1.00000
    458      -3.2833      1.00000
    459      -3.2599      1.00000
    460      -3.2399      1.00000
    461      -3.2362      1.00000
    462      -3.2219      1.00000
    463      -3.2178      1.00000
    464      -3.1966      1.00000
    465      -3.1820      1.00000
    466      -3.1670      1.00000
    467      -3.1523      1.00000
    468      -3.1306      1.00000
    469      -3.1246      1.00000
    470      -3.1196      1.00000
    471      -3.1113      1.00000
    472      -3.1070      1.00000
    473      -3.0964      1.00000
    474      -3.0942      1.00000
    475      -3.0803      1.00000
    476      -3.0724      1.00000
    477      -3.0571      1.00000
    478      -3.0331      1.00000
    479      -3.0249      1.00000
    480      -3.0196      1.00000
    481      -3.0085      1.00000
    482      -2.9870      1.00000
    483      -2.9724      1.00000
    484      -2.9650      1.00000
    485      -2.9530      1.00000
    486      -2.9393      1.00000
    487      -2.9347      1.00000
    488      -2.9283      1.00000
    489      -2.9085      1.00000
    490      -2.8868      1.00000
    491      -2.8826      1.00000
    492      -2.8710      1.00000
    493      -2.8548      1.00000
    494      -2.8479      1.00000
    495      -2.8319      1.00000
    496      -2.8120      1.00000
    497      -2.8049      1.00000
    498      -2.8043      1.00000
    499      -2.7983      1.00000
    500      -2.7803      1.00000
    501      -2.7603      1.00000
    502      -2.7563      1.00000
    503      -2.7444      1.00000
    504      -2.7307      1.00000
    505      -2.7175      1.00000
    506      -2.7108      1.00000
    507      -2.7065      1.00000
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    509      -2.6546      1.00000
    510      -2.6373      1.00000
    511      -2.6276      1.00000
    512      -2.6221      1.00000
    513      -2.6044      1.00000
    514      -2.6026      1.00000
    515      -2.5908      1.00000
    516      -2.5738      1.00000
    517      -2.5587      1.00000
    518      -2.5498      1.00000
    519      -2.5457      1.00000
    520      -2.5343      1.00000
    521      -2.5239      1.00000
    522      -2.5141      1.00000
    523      -2.4913      1.00000
    524      -2.4849      1.00000
    525      -2.4671      1.00000
    526      -2.4556      1.00000
    527      -2.4258      1.00000
    528      -2.4218      1.00000
    529      -2.4093      1.00000
    530      -2.3856      1.00000
    531      -2.3535      1.00000
    532      -2.3272      1.00000
    533      -2.3124      1.00000
    534      -2.2749      1.00000
    535      -2.2454      1.00000
    536      -2.2353      1.00000
    537      -2.2063      1.00000
    538      -2.1773      1.00000
    539      -2.1298      1.00000
    540      -2.1223      1.00000
    541      -2.1148      1.00000
    542      -2.0754      1.00000
    543      -2.0668      1.00000
    544      -2.0462      1.00000
    545      -2.0330      1.00000
    546      -2.0166      1.00000
    547      -2.0099      1.00000
    548      -1.9964      1.00000
    549      -1.9914      1.00000
    550      -1.9702      1.00000
    551      -1.9505      1.00000
    552      -1.9359      1.00000
    553      -1.9086      1.00000
    554      -1.8797      1.00000
    555      -1.8678      1.00000
    556      -1.7833      1.00000
    557      -1.7366      1.00000
    558      -1.5322      1.00000
    559      -1.3739      1.00000
    560      -1.1571      1.00000
    561       2.0603      1.00000
    562       5.7993      0.00000
    563       7.0544      0.00000
    564       7.0847      0.00000
    565       7.1104      0.00000
    566       7.1551      0.00000
    567       7.1663      0.00000
    568       7.2370      0.00000
    569       7.2964      0.00000
    570       7.3579      0.00000
    571       7.3927      0.00000
    572       7.4705      0.00000
    573       7.5342      0.00000
    574       7.5756      0.00000
    575       7.9027      0.00000
    576       8.2546      0.00000
    577       8.2664      0.00000
    578       8.3162      0.00000
    579       8.3299      0.00000
    580       8.3459      0.00000
    581       8.3794      0.00000
    582       8.4287      0.00000
    583       8.4464      0.00000
    584       8.5012      0.00000
    585       8.5135      0.00000
    586       8.5401      0.00000
    587       8.6090      0.00000
    588       8.6542      0.00000
    589       8.7306      0.00000
    590       8.7411      0.00000
    591       8.7563      0.00000
    592       8.7803      0.00000
    593       8.8476      0.00000
    594       8.8897      0.00000
    595       8.9271      0.00000
    596       8.9634      0.00000
    597       8.9930      0.00000
    598       9.0566      0.00000
    599       9.0672      0.00000
    600       9.1300      0.00000
    601       9.1592      0.00000
    602       9.1701      0.00000
    603       9.2011      0.00000
    604       9.2304      0.00000
    605       9.2419      0.00000
    606       9.2531      0.00000
    607       9.2710      0.00000
    608       9.2889      0.00000
    609       9.2972      0.00000
    610       9.3306      0.00000
    611       9.3423      0.00000
    612       9.3584      0.00000
    613       9.3915      0.00000
    614       9.4142      0.00000
    615       9.4230      0.00000
    616       9.4373      0.00000
    617       9.4653      0.00000
    618       9.4791      0.00000
    619       9.4962      0.00000
    620       9.5133      0.00000
    621       9.5610      0.00000
    622       9.5879      0.00000
    623       9.6156      0.00000
    624       9.6295      0.00000
    625       9.6512      0.00000
    626       9.6683      0.00000
    627       9.6758      0.00000
    628       9.6993      0.00000
    629       9.7143      0.00000
    630       9.7370      0.00000
    631       9.7408      0.00000
    632       9.7517      0.00000
    633       9.7643      0.00000
    634       9.7787      0.00000
    635       9.7868      0.00000
    636       9.8036      0.00000
    637       9.8437      0.00000
    638       9.8681      0.00000
    639       9.8808      0.00000
    640       9.9043      0.00000
    641       9.9104      0.00000
    642       9.9482      0.00000
    643       9.9584      0.00000
    644       9.9879      0.00000
    645      10.0193      0.00000
    646      10.0365      0.00000
    647      10.0746      0.00000
    648      10.0812      0.00000
    649      10.1171      0.00000
    650      10.1543      0.00000
    651      10.1774      0.00000
    652      10.1867      0.00000
    653      10.1955      0.00000
    654      10.2072      0.00000
    655      10.2297      0.00000
    656      10.2572      0.00000
    657      10.2924      0.00000
    658      10.2996      0.00000
    659      10.3091      0.00000
    660      10.3165      0.00000
    661      10.3315      0.00000
    662      10.3556      0.00000
    663      10.3758      0.00000
    664      10.3859      0.00000
    665      10.4223      0.00000
    666      10.4535      0.00000
    667      10.4621      0.00000
    668      10.4801      0.00000
    669      10.5124      0.00000
    670      10.5169      0.00000
    671      10.5413      0.00000
    672      10.5459      0.00000
    673      10.5684      0.00000
    674      10.5816      0.00000
    675      10.6020      0.00000
    676      10.6203      0.00000
    677      10.6260      0.00000
    678      10.6571      0.00000
    679      10.6866      0.00000
    680      10.7038      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.213  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.213  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.079
  0.182   2.592  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.079  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.054   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.558   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.698   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.208
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.264
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.701   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.749   0.000   5.306
  138        1.556   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.695   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.294
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.293
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.822
--------------------------------------------------
tot        238.748 628.796   6.621 874.165



 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  -0.001
   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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000  -0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.631   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    533.5132: real time    538.2539
    FORNL :  cpu time      0.7968: real time      0.8004
    STRESS:  cpu time      2.4060: real time      2.4164
    FORCOR:  cpu time      0.1943: real time      0.1951
    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  -14574.90194-13304.98592-14593.62757   298.91156  -194.45899   907.42726
  Hartree  8665.80753  9790.65580  8635.90296   186.82574  -162.89721   714.38172
  E(xc)   -3265.50627 -3261.20111 -3264.09448    -1.15371    -0.13428     0.29126
  Local   -9926.59754-12301.93877 -9852.35875  -484.66652   363.58647 -1618.42839
  n-local  -524.27864  -580.48804  -546.43479    15.00039     0.99463    -2.26006
  augment   648.52188   655.88328   648.77641    -3.30874     0.35258    -1.09307
  Kinetic 19640.43373 19656.61125 19643.68427    -6.95260     3.32053    -1.88235
  Fock    -3096.99331 -3093.44819 -3094.36453    -1.12670    -1.44877     1.21480
  -------------------------------------------------------------------------------------
  Total     -36.29418   -41.69132   -25.29609     3.52942     9.31497    -0.34883
  in kB     -19.18658   -22.03973   -13.37255     1.86579     4.92427    -0.18440
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.119E+01 -.446E+02 0.292E+02   -.147E+01 0.429E+02 -.289E+02   0.203E+00 0.123E+01 -.210E+00
   -.363E+01 -.748E+01 0.955E+01   0.326E+01 0.706E+01 -.949E+01   0.272E+00 0.312E+00 -.445E-01
   -.296E+02 0.479E+02 0.331E+02   0.283E+02 -.463E+02 -.324E+02   0.956E+00 -.117E+01 -.506E+00
   0.118E+01 -.113E+02 0.297E+02   -.147E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.797E+01 -.750E+01 0.341E+02   -.818E+01 0.721E+01 -.335E+02   0.160E+00 0.218E+00 -.433E+00
   0.965E+01 -.279E+01 0.210E+02   -.995E+01 0.248E+01 -.206E+02   0.222E+00 0.232E+00 -.292E+00
   0.187E+02 0.336E+01 0.225E+02   -.189E+02 -.340E+01 -.221E+02   0.144E+00 0.273E-01 -.302E+00
   0.834E+01 -.710E+01 0.298E+02   -.862E+01 0.682E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.684E+01 -.487E+01 -.216E+02   -.635E+01 0.488E+01 0.212E+02   -.365E+00 -.863E-02 0.305E+00
   0.784E+01 0.114E+02 -.311E+02   -.744E+01 -.111E+02 0.304E+02   -.285E+00 -.208E+00 0.527E+00
   -.839E+01 0.210E+02 -.187E+02   0.857E+01 -.204E+02 0.184E+02   -.134E+00 -.439E+00 0.248E+00
   -.439E+00 0.669E+01 -.274E+02   0.787E+00 -.638E+01 0.268E+02   -.257E+00 -.228E+00 0.430E+00
   -.187E+02 -.683E+01 -.169E+02   0.188E+02 0.694E+01 0.166E+02   -.756E-01 -.792E-01 0.177E+00
   -.249E+02 0.205E+02 -.788E+02   0.243E+02 -.198E+02 0.767E+02   0.371E+00 -.557E+00 0.151E+01
   -.266E+01 0.120E+02 -.280E+02   0.295E+01 -.116E+02 0.276E+02   -.216E+00 -.302E+00 0.316E+00
   -.811E+01 -.267E+01 -.252E+02   0.835E+01 0.282E+01 0.246E+02   -.180E+00 -.116E+00 0.420E+00
   -.181E+02 -.731E+00 -.587E+01   0.170E+02 0.107E+01 0.512E+01   0.124E+01 -.344E+00 0.777E+00
   -.135E+02 -.776E+01 -.589E+01   0.128E+02 0.708E+01 0.483E+01   0.721E+00 0.745E+00 0.110E+01
   -.127E+02 -.772E+01 -.676E+01   0.119E+02 0.696E+01 0.606E+01   0.856E+00 0.825E+00 0.717E+00
   -.763E+01 -.885E+01 -.387E+01   0.758E+01 0.798E+01 0.334E+01   0.346E-01 0.944E+00 0.536E+00
   -.982E+01 -.680E+01 -.849E+01   0.918E+01 0.626E+01 0.753E+01   0.674E+00 0.594E+00 0.997E+00
   -.102E+02 -.561E+01 -.411E+01   0.944E+01 0.488E+01 0.333E+01   0.767E+00 0.791E+00 0.808E+00
   -.120E+02 -.588E+01 -.431E+01   0.112E+02 0.522E+01 0.363E+01   0.863E+00 0.726E+00 0.706E+00
   0.128E+02 0.840E+01 0.575E+01   -.120E+02 -.767E+01 -.484E+01   -.786E+00 -.792E+00 -.953E+00
   0.128E+02 0.477E+01 0.637E+01   -.120E+02 -.418E+01 -.567E+01   -.820E+00 -.644E+00 -.728E+00
   0.121E+02 0.451E+01 0.621E+01   -.113E+02 -.402E+01 -.536E+01   -.863E+00 -.532E+00 -.872E+00
   0.127E+02 0.925E+01 0.546E+01   -.119E+02 -.840E+01 -.475E+01   -.870E+00 -.920E+00 -.742E+00
   0.121E+02 0.835E+01 0.358E+01   -.113E+02 -.768E+01 -.294E+01   -.913E+00 -.728E+00 -.666E+00
   0.105E+02 0.276E+01 0.435E+01   -.972E+01 -.220E+01 -.363E+01   -.860E+00 -.619E+00 -.748E+00
   0.142E+02 0.633E+01 0.656E+01   -.132E+02 -.570E+01 -.575E+01   -.992E+00 -.695E+00 -.833E+00
   0.130E+02 0.764E+01 0.337E+01   -.122E+02 -.711E+01 -.278E+01   -.868E+00 -.581E+00 -.607E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.143E+02 0.204E+02   -.200E+01 0.156E+00 0.140E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.201E+01 0.224E+00 0.310E+00
   -.223E+02 -.123E+02 -.144E+02   0.240E+02 0.127E+02 0.143E+02   -.170E+01 -.445E+00 0.451E-01
   -.218E+02 -.795E+01 -.231E+02   0.241E+02 0.814E+01 0.225E+02   -.227E+01 -.177E+00 0.609E+00
   -.189E+02 -.998E+01 -.184E+02   0.210E+02 0.102E+02 0.176E+02   -.206E+01 -.236E+00 0.731E+00
   -.152E+02 -.139E+02 -.161E+02   0.173E+02 0.141E+02 0.155E+02   -.212E+01 -.184E+00 0.616E+00
   -.171E+02 -.138E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.437E+00 0.555E+00
   -.156E+02 -.109E+02 -.169E+02   0.178E+02 0.113E+02 0.163E+02   -.216E+01 -.378E+00 0.613E+00
   0.192E+02 0.904E+01 0.201E+02   -.213E+02 -.982E+01 -.195E+02   0.211E+01 0.777E+00 -.585E+00
   0.222E+02 0.125E+02 0.195E+02   -.242E+02 -.128E+02 -.184E+02   0.190E+01 0.259E+00 -.114E+01
   0.173E+02 0.152E+02 0.197E+02   -.194E+02 -.152E+02 -.192E+02   0.202E+01 -.546E-01 -.447E+00
   0.199E+02 0.132E+02 0.172E+02   -.219E+02 -.135E+02 -.168E+02   0.193E+01 0.268E+00 -.410E+00
   0.433E+00 0.389E+01 0.216E+02   -.640E+01 -.675E+01 -.200E+02   0.587E+01 0.283E+01 -.158E+01
   0.192E+02 0.103E+02 0.168E+02   -.212E+02 -.106E+02 -.163E+02   0.201E+01 0.285E+00 -.486E+00
   0.207E+02 0.120E+02 0.203E+02   -.229E+02 -.122E+02 -.197E+02   0.217E+01 0.268E+00 -.617E+00
   0.184E+02 0.120E+02 0.172E+02   -.205E+02 -.124E+02 -.166E+02   0.205E+01 0.336E+00 -.596E+00
   -.704E+01 0.221E+01 -.222E+02   0.972E+01 -.327E+01 0.207E+02   -.265E+01 0.105E+01 0.148E+01
   0.618E+01 0.329E+01 -.331E+02   0.494E+00 -.419E+01 0.290E+02   -.658E+01 0.890E+00 0.408E+01
   -.108E+02 0.122E+02 -.239E+02   0.130E+02 -.119E+02 0.217E+02   -.223E+01 -.283E+00 0.225E+01
   -.121E+02 0.667E+01 -.265E+02   0.143E+02 -.649E+01 0.238E+02   -.218E+01 -.174E+00 0.265E+01
   -.845E+01 0.748E+01 -.255E+02   0.106E+02 -.745E+01 0.228E+02   -.210E+01 -.274E-01 0.260E+01
   -.139E+02 0.736E+01 -.300E+02   0.148E+02 -.763E+01 0.264E+02   -.860E+00 0.261E+00 0.353E+01
   -.540E+01 0.116E+02 -.243E+02   0.777E+01 -.113E+02 0.215E+02   -.234E+01 -.243E+00 0.270E+01
   -.575E+01 0.110E+02 -.241E+02   0.796E+01 -.106E+02 0.215E+02   -.218E+01 -.364E+00 0.253E+01
   0.111E+02 -.132E+02 0.271E+02   -.133E+02 0.128E+02 -.247E+02   0.211E+01 0.406E+00 -.237E+01
   0.104E+02 -.850E+01 0.210E+02   -.127E+02 0.844E+01 -.186E+02   0.223E+01 0.555E-01 -.237E+01
   0.514E+01 -.438E+01 0.238E+02   -.754E+01 0.448E+01 -.216E+02   0.238E+01 -.890E-01 -.219E+01
   0.578E+01 -.113E+02 0.262E+02   -.848E+01 0.110E+02 -.235E+02   0.267E+01 0.305E+00 -.261E+01
   0.363E+01 -.154E+02 0.254E+02   -.615E+01 0.145E+02 -.229E+02   0.249E+01 0.900E+00 -.244E+01
   0.679E+01 -.642E+01 0.263E+02   -.916E+01 0.629E+01 -.237E+02   0.232E+01 0.125E+00 -.257E+01
   0.119E+02 -.688E+01 0.275E+02   -.141E+02 0.685E+01 -.246E+02   0.221E+01 0.355E-01 -.281E+01
   0.825E+01 -.106E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.213E+01 0.126E+00 -.269E+01
   0.333E+01 -.142E+02 0.855E+01   -.646E+01 0.138E+02 -.225E+01   0.309E+01 0.330E+00 -.620E+01
   -.554E+01 -.713E+01 -.123E+02   0.235E+01 0.583E+01 0.148E+02   0.315E+01 0.128E+01 -.243E+01
   -.437E+00 -.138E+02 -.158E+02   -.271E+01 0.120E+02 0.179E+02   0.309E+01 0.180E+01 -.203E+01
   0.132E+01 -.194E+02 -.135E+02   -.431E+01 0.172E+02 0.152E+02   0.294E+01 0.222E+01 -.165E+01
   0.172E+01 -.214E+02 -.115E+02   -.486E+01 0.194E+02 0.133E+02   0.309E+01 0.205E+01 -.186E+01
   0.549E+01 -.160E+02 -.129E+02   -.871E+01 0.141E+02 0.148E+02   0.317E+01 0.187E+01 -.183E+01
   0.246E+01 -.132E+02 -.107E+02   -.581E+01 0.112E+02 0.128E+02   0.330E+01 0.195E+01 -.205E+01
   0.109E+01 -.177E+02 -.108E+02   -.456E+01 0.158E+02 0.128E+02   0.342E+01 0.191E+01 -.193E+01
   -.116E+01 0.141E+02 0.159E+02   0.449E+01 -.123E+02 -.175E+02   -.328E+01 -.184E+01 0.162E+01
   -.461E+00 0.155E+02 0.992E+01   0.357E+01 -.135E+02 -.118E+02   -.305E+01 -.199E+01 0.187E+01
   0.144E+02 0.210E+02 0.202E+02   -.689E+01 -.184E+02 -.208E+02   -.743E+01 -.250E+01 0.600E+00
   -.145E+01 0.159E+02 0.102E+02   0.473E+01 -.143E+02 -.123E+02   -.322E+01 -.153E+01 0.205E+01
   0.429E+00 0.157E+02 0.137E+02   0.284E+01 -.139E+02 -.157E+02   -.322E+01 -.186E+01 0.193E+01
   -.264E+01 0.186E+02 0.814E+01   0.595E+01 -.167E+02 -.105E+02   -.326E+01 -.183E+01 0.236E+01
   -.267E+01 0.265E+02 0.147E+02   0.513E+01 -.237E+02 -.160E+02   -.241E+01 -.272E+01 0.126E+01
   -.628E-01 0.158E+02 0.147E+02   0.323E+01 -.136E+02 -.167E+02   -.312E+01 -.211E+01 0.195E+01
   0.675E+02 0.637E+02 -.161E+02   -.794E+02 -.767E+02 0.225E+02   0.963E+01 0.106E+02 -.518E+01
   0.673E+02 0.652E+02 -.234E+02   -.797E+02 -.783E+02 0.298E+02   0.100E+02 0.107E+02 -.519E+01
   0.658E+02 0.689E+02 -.168E+02   -.784E+02 -.819E+02 0.235E+02   0.101E+02 0.105E+02 -.542E+01
   0.654E+02 0.680E+02 -.202E+02   -.779E+02 -.806E+02 0.269E+02   0.102E+02 0.102E+02 -.548E+01
   0.476E+01 0.892E+02 -.282E+02   -.265E+02 -.105E+03 0.341E+02   0.177E+02 0.128E+02 -.483E+01
   0.596E+02 0.639E+02 -.238E+02   -.721E+02 -.771E+02 0.308E+02   0.101E+02 0.107E+02 -.569E+01
   0.640E+02 0.646E+02 -.174E+02   -.769E+02 -.774E+02 0.242E+02   0.104E+02 0.104E+02 -.553E+01
   0.629E+02 0.653E+02 -.230E+02   -.757E+02 -.782E+02 0.294E+02   0.103E+02 0.105E+02 -.516E+01
   -.668E+02 -.650E+02 0.147E+02   0.796E+02 0.778E+02 -.213E+02   -.104E+02 -.104E+02 0.533E+01
   -.678E+02 -.715E+02 0.174E+02   0.804E+02 0.833E+02 -.237E+02   -.102E+02 -.962E+01 0.515E+01
   -.684E+02 -.625E+02 0.200E+02   0.809E+02 0.745E+02 -.262E+02   -.101E+02 -.972E+01 0.509E+01
   -.719E+02 -.483E+02 0.826E+01   0.848E+02 0.603E+02 -.145E+02   -.104E+02 -.975E+01 0.509E+01
   -.635E+02 -.617E+02 0.209E+02   0.762E+02 0.744E+02 -.274E+02   -.102E+02 -.104E+02 0.533E+01
   -.591E+02 -.722E+02 0.242E+02   0.713E+02 0.862E+02 -.308E+02   -.992E+01 -.113E+02 0.542E+01
   -.602E+02 -.714E+02 0.268E+02   0.735E+02 0.846E+02 -.341E+02   -.107E+02 -.107E+02 0.587E+01
   -.586E+02 -.628E+02 0.216E+02   0.714E+02 0.757E+02 -.283E+02   -.103E+02 -.105E+02 0.542E+01
   -.356E+02 -.512E+02 -.741E+02   0.438E+02 0.563E+02 0.899E+02   -.661E+01 -.407E+01 -.128E+02
   -.651E+01 -.462E+02 -.104E+03   0.789E+01 0.561E+02 0.121E+03   -.112E+01 -.804E+01 -.143E+02
   -.359E+02 -.407E+02 -.909E+02   0.432E+02 0.488E+02 0.107E+03   -.592E+01 -.649E+01 -.132E+02
   -.300E+02 -.541E+02 -.899E+02   0.365E+02 0.627E+02 0.106E+03   -.527E+01 -.698E+01 -.133E+02
   -.301E+02 -.525E+02 -.867E+02   0.373E+02 0.605E+02 0.103E+03   -.585E+01 -.649E+01 -.132E+02
   -.294E+02 -.427E+02 -.905E+02   0.370E+02 0.505E+02 0.107E+03   -.619E+01 -.629E+01 -.130E+02
   -.237E+02 -.405E+02 -.838E+02   0.306E+02 0.485E+02 0.997E+02   -.564E+01 -.642E+01 -.129E+02
   -.304E+02 -.459E+02 -.845E+02   0.381E+02 0.537E+02 0.100E+03   -.627E+01 -.624E+01 -.127E+02
   0.313E+02 0.428E+02 0.936E+02   -.380E+02 -.514E+02 -.110E+03   0.545E+01 0.691E+01 0.130E+02
   0.350E+02 0.470E+02 0.819E+02   -.424E+02 -.549E+02 -.979E+02   0.602E+01 0.644E+01 0.130E+02
   0.494E+02 0.534E+02 0.866E+02   -.603E+02 -.597E+02 -.103E+03   0.882E+01 0.509E+01 0.133E+02
   0.358E+02 0.450E+02 0.850E+02   -.440E+02 -.528E+02 -.100E+03   0.664E+01 0.633E+01 0.126E+02
   0.250E+02 0.386E+02 0.888E+02   -.317E+02 -.470E+02 -.104E+03   0.545E+01 0.674E+01 0.124E+02
   0.290E+02 0.532E+02 0.854E+02   -.367E+02 -.611E+02 -.102E+03   0.625E+01 0.643E+01 0.131E+02
   0.357E+02 0.522E+02 0.857E+02   -.431E+02 -.595E+02 -.102E+03   0.602E+01 0.596E+01 0.129E+02
   0.289E+02 0.448E+02 0.915E+02   -.359E+02 -.529E+02 -.108E+03   0.570E+01 0.650E+01 0.132E+02
   -.107E+03 -.909E+01 0.896E+01   0.124E+03 0.128E+02 -.114E+02   -.139E+02 -.301E+01 0.194E+01
   -.828E+02 -.477E+01 -.525E+02   0.109E+03 0.390E+01 0.454E+02   -.211E+02 0.711E+00 0.581E+01
   -.104E+03 -.897E+00 0.735E+01   0.121E+03 0.273E+01 -.962E+01   -.141E+02 -.149E+01 0.181E+01
   -.106E+03 -.386E+01 0.110E+02   0.123E+03 0.536E+01 -.135E+02   -.141E+02 -.122E+01 0.202E+01
   -.102E+03 -.215E+01 0.769E+01   0.119E+03 0.354E+01 -.102E+02   -.141E+02 -.113E+01 0.200E+01
   -.982E+02 -.112E+01 0.863E+01   0.116E+03 0.238E+01 -.108E+02   -.147E+02 -.102E+01 0.171E+01
   -.981E+02 0.227E+01 0.136E+02   0.115E+03 -.782E+00 -.161E+02   -.140E+02 -.121E+01 0.196E+01
   -.971E+02 -.409E+00 0.124E+02   0.114E+03 0.231E+01 -.151E+02   -.140E+02 -.155E+01 0.211E+01
   0.105E+03 -.224E+01 -.393E+01   -.123E+03 0.591E+00 0.579E+01   0.142E+02 0.134E+01 -.147E+01
   0.105E+03 0.342E+01 -.146E+02   -.122E+03 -.516E+01 0.175E+02   0.139E+02 0.142E+01 -.229E+01
   0.101E+03 0.944E+01 -.169E+02   -.118E+03 -.123E+02 0.198E+02   0.134E+02 0.232E+01 -.230E+01
   0.102E+03 0.474E+01 -.550E+01   -.120E+03 -.785E+01 0.825E+01   0.145E+02 0.252E+01 -.219E+01
   0.918E+02 -.118E+02 -.119E+02   -.109E+03 0.109E+02 0.143E+02   0.139E+02 0.735E+00 -.192E+01
   0.982E+02 0.532E+01 -.128E+02   -.115E+03 -.703E+01 0.155E+02   0.138E+02 0.139E+01 -.218E+01
   0.103E+03 0.628E+01 -.590E+01   -.121E+03 -.786E+01 0.835E+01   0.142E+02 0.128E+01 -.195E+01
   0.101E+03 -.199E+01 -.750E+01   -.119E+03 0.790E+00 0.999E+01   0.144E+02 0.972E+00 -.199E+01
   -.657E+02 -.260E+02 -.370E+02   0.727E+02 0.316E+02 0.465E+02   -.564E+01 -.457E+01 -.771E+01
   -.670E+02 -.262E+02 -.488E+02   0.754E+02 0.332E+02 0.545E+02   -.680E+01 -.562E+01 -.462E+01
   -.616E+02 -.235E+02 -.505E+02   0.695E+02 0.285E+02 0.581E+02   -.638E+01 -.411E+01 -.622E+01
   -.649E+02 -.385E+02 -.415E+02   0.746E+02 0.448E+02 0.479E+02   -.782E+01 -.510E+01 -.517E+01
   -.608E+02 -.308E+02 -.428E+02   0.689E+02 0.356E+02 0.507E+02   -.661E+01 -.390E+01 -.640E+01
   -.564E+02 -.190E+02 -.483E+02   0.642E+02 0.230E+02 0.572E+02   -.633E+01 -.321E+01 -.719E+01
   -.589E+02 -.193E+02 -.437E+02   0.667E+02 0.240E+02 0.515E+02   -.634E+01 -.385E+01 -.629E+01
   -.556E+02 -.219E+02 -.468E+02   0.629E+02 0.257E+02 0.552E+02   -.594E+01 -.303E+01 -.682E+01
   0.603E+02 0.270E+02 0.496E+02   -.687E+02 -.323E+02 -.573E+02   0.675E+01 0.427E+01 0.631E+01
   0.631E+02 0.253E+02 0.435E+02   -.716E+02 -.303E+02 -.516E+02   0.686E+01 0.409E+01 0.662E+01
   0.626E+02 0.161E+02 0.445E+02   -.682E+02 -.201E+02 -.522E+02   0.456E+01 0.328E+01 0.629E+01
   0.605E+02 0.237E+02 0.446E+02   -.680E+02 -.277E+02 -.529E+02   0.608E+01 0.328E+01 0.673E+01
   0.640E+02 0.245E+02 0.482E+02   -.720E+02 -.293E+02 -.561E+02   0.650E+01 0.388E+01 0.635E+01
   0.574E+02 0.241E+02 0.425E+02   -.649E+02 -.287E+02 -.506E+02   0.611E+01 0.376E+01 0.655E+01
   0.439E+02 0.122E+02 0.528E+02   -.501E+02 -.113E+02 -.611E+02   0.496E+01 -.750E+00 0.667E+01
   0.601E+02 0.206E+02 0.476E+02   -.680E+02 -.251E+02 -.552E+02   0.639E+01 0.371E+01 0.621E+01
   0.145E+02 -.121E+03 -.536E+02   -.152E+02 0.132E+03 0.800E+02   0.531E+00 -.879E+01 -.215E+02
   -.141E+02 -.617E+02 -.922E+02   0.155E+02 0.753E+02 0.111E+03   -.120E+01 -.111E+02 -.152E+02
   -.356E+01 -.716E+02 -.904E+02   0.417E+01 0.855E+02 0.109E+03   -.484E+00 -.113E+02 -.155E+02
   0.164E+01 -.712E+02 -.899E+02   -.146E+01 0.846E+02 0.109E+03   -.136E+00 -.109E+02 -.154E+02
   0.265E+01 -.777E+02 -.864E+02   -.275E+01 0.911E+02 0.106E+03   0.900E-01 -.109E+02 -.157E+02
   0.111E+02 -.723E+02 -.924E+02   -.116E+02 0.864E+02 0.111E+03   0.412E+00 -.114E+02 -.153E+02
   0.676E+01 -.670E+02 -.870E+02   -.615E+01 0.810E+02 0.106E+03   -.489E+00 -.114E+02 -.155E+02
   0.412E+01 -.737E+02 -.869E+02   -.397E+01 0.878E+02 0.106E+03   -.116E+00 -.114E+02 -.154E+02
   -.104E+01 0.719E+02 0.908E+02   0.839E+00 -.857E+02 -.110E+03   0.150E+00 0.112E+02 0.153E+02
   0.199E+00 0.678E+02 0.866E+02   -.377E+00 -.817E+02 -.106E+03   0.141E+00 0.113E+02 0.156E+02
   0.101E+02 0.670E+02 0.943E+02   -.134E+02 -.809E+02 -.112E+03   0.270E+01 0.113E+02 0.144E+02
   -.313E+01 0.757E+02 0.872E+02   0.318E+01 -.900E+02 -.106E+03   -.496E-01 0.116E+02 0.155E+02
   -.143E+01 0.725E+02 0.898E+02   0.686E+00 -.864E+02 -.109E+03   0.592E+00 0.113E+02 0.153E+02
   -.119E+02 0.682E+02 0.791E+02   0.122E+02 -.821E+02 -.984E+02   -.266E+00 0.113E+02 0.157E+02
   0.117E+01 0.770E+02 0.911E+02   -.748E+00 -.912E+02 -.110E+03   -.346E+00 0.115E+02 0.153E+02
   0.126E+01 0.706E+02 0.889E+02   -.181E+01 -.838E+02 -.108E+03   0.439E+00 0.107E+02 0.158E+02
   0.126E+02 0.692E+01 -.156E+03   -.182E+02 -.848E+01 0.182E+03   0.450E+01 0.126E+01 -.207E+02
   0.236E+02 0.135E+00 -.152E+03   -.319E+02 -.152E+01 0.177E+03   0.674E+01 0.112E+01 -.199E+02
   0.481E+01 0.125E+02 -.140E+03   -.103E+02 -.132E+02 0.165E+03   0.446E+01 0.529E+00 -.202E+02
   0.863E+01 0.823E+01 -.151E+03   -.146E+02 -.806E+01 0.175E+03   0.482E+01 -.144E+00 -.197E+02
   0.125E+02 0.980E+01 -.146E+03   -.175E+02 -.105E+02 0.171E+03   0.409E+01 0.576E+00 -.200E+02
   0.105E+02 0.741E+01 -.147E+03   -.138E+02 -.857E+01 0.172E+03   0.269E+01 0.924E+00 -.203E+02
   0.144E+02 0.846E+01 -.141E+03   -.195E+02 -.883E+01 0.166E+03   0.408E+01 0.302E+00 -.200E+02
   0.169E+02 0.113E+02 -.147E+03   -.221E+02 -.118E+02 0.172E+03   0.422E+01 0.404E+00 -.203E+02
   -.262E+01 -.136E+02 0.152E+03   0.733E+01 0.138E+02 -.177E+03   -.381E+01 -.192E+00 0.203E+02
   -.608E+01 -.847E+01 0.144E+03   0.107E+02 0.945E+01 -.170E+03   -.372E+01 -.782E+00 0.204E+02
   -.189E+02 -.110E+01 0.149E+03   0.247E+02 0.231E+01 -.174E+03   -.467E+01 -.969E+00 0.201E+02
   -.150E+02 -.996E+01 0.151E+03   0.209E+02 0.110E+02 -.176E+03   -.482E+01 -.808E+00 0.205E+02
   -.135E+02 -.177E+02 0.147E+03   0.165E+02 0.167E+02 -.172E+03   -.241E+01 0.779E+00 0.198E+02
   -.114E+02 -.847E+01 0.148E+03   0.162E+02 0.914E+01 -.173E+03   -.389E+01 -.530E+00 0.202E+02
   -.875E+01 -.639E+01 0.148E+03   0.139E+02 0.719E+01 -.173E+03   -.419E+01 -.637E+00 0.199E+02
   -.139E+02 -.101E+02 0.146E+03   0.191E+02 0.107E+02 -.171E+03   -.422E+01 -.494E+00 0.200E+02
   -.112E+03 0.376E+02 -.511E+01   0.132E+03 -.440E+02 0.886E+01   -.163E+02 0.519E+01 -.302E+01
   -.105E+03 0.385E+02 -.131E+02   0.125E+03 -.450E+02 0.168E+02   -.161E+02 0.533E+01 -.296E+01
   -.870E+02 0.870E+02 0.328E+02   0.115E+03 -.885E+02 -.270E+02   -.225E+02 0.113E+01 -.476E+01
   -.111E+03 0.432E+02 -.763E+01   0.131E+03 -.502E+02 0.115E+02   -.161E+02 0.568E+01 -.315E+01
   -.106E+03 0.430E+02 -.167E+01   0.126E+03 -.495E+02 0.470E+01   -.162E+02 0.525E+01 -.244E+01
   -.108E+03 0.460E+02 -.751E+01   0.128E+03 -.529E+02 0.112E+02   -.161E+02 0.561E+01 -.297E+01
   -.107E+03 0.497E+02 -.567E+01   0.128E+03 -.572E+02 0.867E+01   -.169E+02 0.611E+01 -.242E+01
   -.105E+03 0.423E+02 -.592E+01   0.125E+03 -.491E+02 0.928E+01   -.163E+02 0.553E+01 -.271E+01
   0.108E+03 -.408E+02 0.200E+02   -.126E+03 0.471E+02 -.244E+02   0.146E+02 -.515E+01 0.354E+01
   0.105E+03 -.313E+02 0.503E+01   -.125E+03 0.371E+02 -.782E+01   0.160E+02 -.470E+01 0.225E+01
   0.107E+03 -.385E+02 0.490E+01   -.127E+03 0.452E+02 -.828E+01   0.162E+02 -.547E+01 0.273E+01
   0.106E+03 -.424E+02 0.655E+01   -.126E+03 0.485E+02 -.102E+02   0.161E+02 -.496E+01 0.293E+01
   0.108E+03 -.499E+02 0.104E+02   -.128E+03 0.566E+02 -.140E+02   0.163E+02 -.548E+01 0.289E+01
   0.110E+03 -.416E+02 0.107E+01   -.129E+03 0.484E+02 -.503E+01   0.161E+02 -.557E+01 0.320E+01
   0.109E+03 -.386E+02 0.483E+01   -.129E+03 0.450E+02 -.809E+01   0.163E+02 -.518E+01 0.263E+01
   0.107E+03 -.481E+02 0.616E+01   -.127E+03 0.546E+02 -.979E+01   0.166E+02 -.531E+01 0.293E+01
   -.698E+02 -.582E+02 0.734E+02   0.839E+02 0.649E+02 -.864E+02   -.114E+02 -.547E+01 0.105E+02
   -.736E+02 -.486E+02 0.700E+02   0.876E+02 0.552E+02 -.836E+02   -.113E+02 -.535E+01 0.110E+02
   -.767E+02 -.335E+02 0.717E+02   0.907E+02 0.403E+02 -.857E+02   -.113E+02 -.551E+01 0.113E+02
   -.752E+02 -.495E+02 0.767E+02   0.892E+02 0.562E+02 -.898E+02   -.113E+02 -.543E+01 0.106E+02
   -.728E+02 -.502E+02 0.761E+02   0.858E+02 0.563E+02 -.899E+02   -.106E+02 -.488E+01 0.111E+02
   -.746E+02 -.437E+02 0.759E+02   0.884E+02 0.502E+02 -.898E+02   -.112E+02 -.527E+01 0.112E+02
   -.713E+02 -.438E+02 0.743E+02   0.852E+02 0.502E+02 -.879E+02   -.112E+02 -.519E+01 0.110E+02
   -.717E+02 -.504E+02 0.772E+02   0.854E+02 0.573E+02 -.904E+02   -.111E+02 -.557E+01 0.107E+02
   0.777E+02 0.438E+02 -.762E+02   -.915E+02 -.497E+02 0.905E+02   0.112E+02 0.480E+01 -.115E+02
   0.755E+02 0.464E+02 -.647E+02   -.879E+02 -.522E+02 0.773E+02   0.100E+02 0.474E+01 -.102E+02
   0.717E+02 0.533E+02 -.730E+02   -.852E+02 -.601E+02 0.864E+02   0.110E+02 0.555E+01 -.109E+02
   0.692E+02 0.503E+02 -.726E+02   -.828E+02 -.575E+02 0.861E+02   0.110E+02 0.585E+01 -.110E+02
   0.767E+02 0.460E+02 -.770E+02   -.907E+02 -.528E+02 0.908E+02   0.113E+02 0.555E+01 -.111E+02
   0.611E+02 0.403E+02 -.770E+02   -.760E+02 -.458E+02 0.885E+02   0.121E+02 0.445E+01 -.937E+01
   0.755E+02 0.502E+02 -.744E+02   -.894E+02 -.568E+02 0.881E+02   0.112E+02 0.529E+01 -.111E+02
   0.768E+02 0.475E+02 -.738E+02   -.907E+02 -.542E+02 0.873E+02   0.113E+02 0.543E+01 -.109E+02
   -.189E+02 -.276E+02 -.559E+01   0.187E+02 0.269E+02 0.511E+01   0.212E+00 0.578E+00 0.469E+00
 -----------------------------------------------------------------------------------------------
   0.383E+01 -.896E+00 0.101E+02   0.725E-12 0.274E-12 0.288E-12   -.379E+01 0.106E+01 -.926E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58289      2.55459      4.98845        -0.000490     -0.001092     -0.000146
      1.61258     -1.00625     11.85992        -0.000822      0.000392      0.000607
      1.73502     10.31070      4.94743         0.003918     -0.002034     -0.001795
     -0.18935      6.50404     11.88822        -0.001745      0.000335      0.000718
     10.92716      2.63248      4.98477        -0.000086     -0.000004     -0.000170
      8.94447     -1.00809     11.83936        -0.000576     -0.001013     -0.000674
      9.20563     10.17954      4.97516         0.000595     -0.001698      0.000096
      7.14919      6.51015     11.84892        -0.000425     -0.000355     -0.000498
     -0.00729      1.19867      1.91459        -0.000805      0.000299     -0.000235
     -1.96911     -2.42387      8.76389         0.003634      0.001229     -0.001090
     -1.87033      8.75778      1.90673        -0.000007      0.000493      0.000240
     -3.84805      5.09327      8.78219         0.000938      0.000961     -0.001065
      7.17926      1.16986      1.96789        -0.001585     -0.001388      0.001412
      5.27060     -2.36925      8.64990         0.000142      0.000099     -0.001098
      5.45774      8.74582      1.91080        -0.000254     -0.000268     -0.000788
      3.45514      5.07097      8.77200        -0.000361      0.000119     -0.000039
      1.86716     -5.26429     12.33401        -0.000801      0.001125     -0.001380
      2.02807      5.95109      5.47549         0.000422      0.000406     -0.000447
      0.05151      2.30308     12.33801        -0.000657      0.001591      0.000499
     11.23434     -1.60908      5.45989         0.000629     -0.001800     -0.001965
      9.16872     -5.24003     12.33139        -0.000912     -0.000720      0.000463
      9.35885      5.93349      5.45958         0.000150     -0.000405     -0.000305
      7.38196      2.27927     12.34601        -0.000176     -0.001810      0.000509
     -0.29605      5.45246      1.41842        -0.000602      0.000945     -0.000553
     -2.27664      1.82497      8.29028         0.000009      0.000931      0.000301
     -2.12400     12.94577      1.40324        -0.000924      0.000145      0.000206
     -4.09700      9.27221      8.30419         0.000229     -0.000529      0.000380
      7.01376      5.44044      1.43018        -0.001113     -0.000054      0.001753
      5.03283      1.78093      8.31356         0.000015     -0.000339      0.000312
      5.23234     12.95871      1.42123        -0.000286     -0.001264     -0.000092
      3.21782      9.34846      8.27721        -0.000225     -0.000214     -0.000976
      3.82523      5.41366      1.15002        -0.000972      0.000373      0.000276
      1.82391      1.75854      8.09130         0.003871      0.001045      0.005902
      2.01791     12.91808      1.19277        -0.001112      0.000223      0.000173
      0.00745      9.31346      8.00953         0.001268      0.001993      0.000448
     11.15751      5.38929      1.17266         0.000204      0.000013      0.000524
      9.19585      1.74274      8.06425         0.005641     -0.000830     -0.000534
      9.34802     12.92154      1.15136        -0.000692      0.000069     -0.001227
      7.36319      9.24191      8.06463        -0.002323     -0.000875     -0.000029
     -0.23090     -1.52218      5.71424        -0.000421      0.003213      0.000612
     -2.28684     -5.15912     12.54357        -0.000498      0.000491     -0.000813
     -2.10246      5.97847      5.70608         0.000507      0.001731     -0.001478
     -4.07254      2.34234     12.58135         0.004868     -0.000181      0.001404
      7.13416     -1.56399      5.72883         0.001688     -0.000867     -0.000099
      5.04691     -5.19699     12.60486        -0.000784      0.000367     -0.000202
      5.22046      5.99059      5.71920        -0.000283     -0.000107      0.000469
      3.24672      2.34167     12.58316        -0.000212      0.001024      0.000273
      3.76775      2.44909      1.01821        -0.002129      0.002657      0.000764
      1.76278     -1.20557      8.07502        -0.000141      0.001143      0.000355
      1.97727      9.93727      1.07732        -0.002800     -0.000874      0.000562
     -0.03518      6.32142      7.95898        -0.000713      0.001735     -0.000537
     11.10671      2.40096      1.08337         0.000187     -0.000811      0.000281
      9.23280     -1.24070      7.97311         0.002446     -0.002513     -0.000575
      9.29579      9.93236      1.07278        -0.005168     -0.000697      0.004183
      7.31358      6.26563      7.95699         0.001475     -0.001769     -0.000452
     -0.22613      1.45849      5.81168         0.000049      0.002962      0.000932
     -2.22718     -2.18359     12.66429        -0.000126      0.000623      0.000891
     -2.07957      8.95862      5.78038         0.004756      0.001353     -0.002260
     -4.02647      5.30861     12.69298        -0.000075     -0.000540      0.000726
      7.08852      1.43390      5.82678         0.000686     -0.001261      0.001178
      5.09799     -2.20919     12.69532        -0.005847     -0.007727     -0.004483
      5.28670      8.97932      5.80371         0.000729     -0.000364      0.000152
      3.28655      5.32938     12.66588        -0.001285      0.000443     -0.000875
      3.60693     -0.16187      2.70843        -0.001928     -0.000451     -0.000304
      1.60258     -3.84279      9.63147        -0.001055     -0.000289      0.001751
      1.83237      7.32694      2.73983        -0.000278     -0.000398     -0.000546
     -0.15402      3.71507      9.62462        -0.001449     -0.002822      0.002949
     10.96151     -0.20688      2.74737        -0.000810      0.000435     -0.000501
      8.98122     -3.85134      9.62168        -0.000277     -0.001680      0.000700
      9.15548      7.31615      2.74138        -0.001444      0.001865      0.000821
      7.16828      3.65065      9.62498         0.001098     -0.000866      0.001990
     -0.09264      4.06653      4.14356        -0.000097      0.000798     -0.000587
     -2.08014      0.43111     11.00585         0.000768      0.000877     -0.000274
     -1.90881     11.52792      4.09693         0.002723      0.002853     -0.000075
     -3.88253      7.91832     11.02186         0.004332     -0.001148      0.001421
      7.21517      4.05692      4.15475         0.000157     -0.000587      0.001374
      5.25321      0.40400     11.03516        -0.000918     -0.000318      0.000325
      5.53789     11.58080      4.12192         0.001812     -0.001057     -0.001094
      3.43682      7.93759     10.99839        -0.000673      0.000397     -0.000676
     -1.75443     -1.98306      5.83793         0.001778     -0.001329     -0.002079
     -3.80703     -5.62079     12.68266        -0.000090      0.000294     -0.001545
     -3.62883      5.53275      5.84448         0.000949      0.000942     -0.001395
     -5.59898      1.90329     12.72455        -0.000132     -0.001879     -0.000295
      5.70108     -2.16254      5.92314         0.001266     -0.000219     -0.001274
      3.52656     -5.66195     12.74190         0.000853     -0.001278      0.001065
      3.69294      5.55982      5.86696        -0.000200      0.000008      0.001698
      1.71877      1.90205     12.71193        -0.000244      0.002100     -0.000335
      5.35503      5.85119      1.02559        -0.001175      0.000111      0.001176
      3.36136      2.16262      7.95830         0.000862      0.000646     -0.000294
      3.55550     13.33519      1.05809        -0.000016     -0.000578      0.001202
      1.54588      9.71756      7.89837         0.000625      0.000903     -0.001166
     12.68368      5.83327      1.03721        -0.000302      0.000238     -0.000677
     10.70748      2.23861      7.91519        -0.000240      0.000116      0.000696
     10.86836     13.37188      0.99132        -0.000947      0.000519     -0.000125
      8.89055      9.67336      7.92683        -0.000023     -0.000594      0.000567
      3.90576      1.37725      2.20112        -0.001456      0.001026     -0.000109
      1.71201     -2.23846      9.33663        -0.001504      0.000888      0.000578
      2.10026      8.88905      2.30933         0.000036      0.001641     -0.001466
      0.08080      5.29307      9.21709        -0.001370      0.001096     -0.001300
     11.22760      1.36357      2.32870        -0.000116      0.000022      0.000812
      9.31560     -2.29347      9.21204         0.001864     -0.002270     -0.000472
      9.41141      8.88266      2.30838         0.000111      0.000631     -0.001926
      7.44892      5.21189      9.18712         0.001342     -0.001869      0.000067
     -0.33967      2.49843      4.56549        -0.000428      0.003698     -0.001409
     -2.35107     -1.13291     11.43211         0.000270     -0.001106      0.000692
     -2.30580      9.97227      4.53471        -0.000534      0.003195      0.002055
     -4.17319      6.36345     11.46562        -0.001051      0.000127      0.000407
      6.97281      2.49183      4.59120         0.001098     -0.001304      0.000127
      4.96994     -1.15580     11.46681        -0.003037      0.000436      0.001701
      5.21400     10.02555      4.56211         0.002044     -0.000426      0.000212
      3.17125      6.36589     11.41767        -0.001395      0.000853      0.000107
      5.02817      2.39767      0.06184        -0.001621     -0.000481      0.000474
      3.10769     -1.32841      7.29783        -0.001574     -0.001054     -0.000943
      3.23972      9.86620      0.11558         0.000983      0.002463      0.000824
      1.22850      6.22625      7.00251        -0.000577      0.001309     -0.000868
     12.36084      2.31532      0.11352         0.000783     -0.001701      0.001058
     10.49822     -1.34285      7.01909         0.001410     -0.003040     -0.001947
     10.55246      9.84256      0.11040         0.001691     -0.001791     -0.000262
      8.56770      6.19675      6.98795         0.001354     -0.001358      0.001022
     -1.49995      1.55122      6.75734        -0.000157      0.002967      0.000063
     -3.47514     -2.11010     13.64286        -0.000803      0.001649     -0.001062
     -3.31493      8.99379      6.77885        -0.001267     -0.000298      0.001742
     -5.29505      5.34210     13.63955        -0.000547     -0.001196     -0.000012
      5.83585      1.54281      6.79183         0.000198     -0.001390      0.000621
      3.84929     -2.12836     13.66949        -0.000074     -0.001060      0.002480
      4.02405      9.06841      6.75785        -0.000087     -0.000185     -0.001164
      2.02565      5.41704     13.62579        -0.001471     -0.000797     -0.000718
      4.85538     -1.05837      2.12147        -0.000373     -0.000088      0.000463
      2.84388     -4.63973      8.92814         0.000605      0.001894     -0.000214
      3.05763      6.46448      2.09458        -0.000069     -0.002271     -0.000369
      1.09224      2.88070      8.99369         0.000389      0.001091      0.000865
     12.18659     -1.07037      2.10733        -0.000355     -0.000084      0.000188
     10.19761     -4.75782      9.02426        -0.001455     -0.004294      0.002347
     10.38134      6.44138      2.11301        -0.002287     -0.000474      0.001742
      8.39372      2.76273      9.01769        -0.000110     -0.002460      0.003560
     -1.33518      4.91950      4.76692         0.001303      0.002385     -0.001883
     -3.31557      1.29103     11.62913        -0.000074      0.000507     -0.001899
     -3.06731     12.47259      4.76766         0.007545      0.008004      0.001405
     -5.10168      8.82609     11.61214         0.000481      0.001475     -0.000514
      5.99036      4.93463      4.77866        -0.000418     -0.000409      0.001202
      4.02862      1.29128     11.64919        -0.001689      0.001134     -0.000308
      7.99933     -2.49283      4.73211         0.003576     -0.001010     -0.000222
      2.21830      8.80150     11.64882         0.000136      0.000865     -0.000551
      3.63826     -0.05292      4.27528        -0.002836     -0.000907     -0.000152
      1.74891     -3.95065     11.21750        -0.000034     -0.000095      0.000015
      1.92148      7.26470      4.33405         0.001094      0.000073     -0.000277
     -0.07353      3.64480     11.22398        -0.000565      0.002419     -0.001088
     11.05638     -0.27086      4.34442        -0.000370     -0.001078     -0.000669
      9.03396     -3.89967     11.22329        -0.002966     -0.000342      0.000761
      9.24884      7.26708      4.33852        -0.000532      0.001307     -0.000319
      7.25093      3.61014     11.22384        -0.000854     -0.000594      0.001581
     -0.17273      4.12304      2.54406        -0.001570      0.000003      0.000537
     -2.15726      0.49109      9.40955         0.002025      0.000322     -0.000229
     -2.09724     11.59262      2.49725        -0.001187      0.000900      0.000173
     -3.96049      7.93694      9.42285         0.000787     -0.000829     -0.000854
      7.11804      4.10853      2.55575        -0.000986     -0.000170      0.001234
      5.18722      0.46110      9.44082        -0.000990      0.000415      0.000319
      5.43630     11.61369      2.51916         0.000496     -0.001518     -0.000903
      3.34204      8.00975      9.40323         0.000578     -0.000438     -0.000958
      3.65472      3.90945      1.72920        -0.000561      0.000234     -0.000374
      1.57610      0.28892      8.73121         0.001362      0.002002     -0.001152
      1.86108     11.40436      1.76420        -0.002361      0.000678      0.000273
     -0.16893      7.80593      8.61147        -0.000615      0.000304     -0.001060
     11.00265      3.87954      1.75832         0.000075     -0.000481     -0.000866
      9.12907      0.23335      8.66275         0.003279     -0.002210     -0.001187
      9.19298     11.41253      1.73697        -0.000653     -0.001027     -0.002101
      7.20583      7.73160      8.65139         0.001671     -0.001814     -0.000104
     -0.11171     -0.00806      5.12475        -0.000601      0.002538      0.001425
     -2.13822     -3.64825     11.95822         0.000348      0.000722      0.000618
     -1.94277      7.47827      5.10838        -0.001159      0.001974     -0.001365
     -3.89679      3.84548     11.98812        -0.000198     -0.000188      0.000939
      7.19229     -0.03207      5.14737        -0.000072     -0.000738      0.000746
      5.19491     -3.68677     12.02428        -0.001337      0.001575      0.002555
      5.38638      7.49764      5.13047         0.000700     -0.000183      0.001006
      3.39972      3.85036     11.99536         0.000031      0.000671     -0.001418
      1.30447      4.54371      4.74351         0.001296      0.000731     -0.001704
     -0.67931      0.89944     11.60744         0.000014      0.001318      0.001765
     -0.46083     11.84828      4.59813         0.005399     -0.001732     -0.005141
     -2.47052      8.35813     11.62138        -0.001312     -0.000821      0.000933
      8.62818      4.53067      4.72672        -0.000360     -0.000075     -0.000104
      6.66401      0.85971     11.62960        -0.000584     -0.001435      0.000448
      6.96825     11.99675      4.70395         0.002082     -0.001832     -0.001959
      4.84854      8.38966     11.59067        -0.000772     -0.000667      0.000063
      2.22310     -0.66853      2.07342        -0.000067     -0.000473     -0.001848
      0.20745     -4.36125      9.05341        -0.001732     -0.000526     -0.000174
      0.42319      6.86273      2.14903        -0.000862      0.000849     -0.000163
     -1.55166      3.23091      9.02692         0.000123      0.001265      0.000319
      9.55360     -0.66553      2.15310        -0.000922     -0.000927     -0.000261
      7.57384     -4.29215      9.01310         0.000031     -0.000788     -0.000739
      7.74448      6.84664      2.16316        -0.001233      0.000813     -0.000305
      5.75504      3.19951      9.04209         0.000404     -0.000267      0.000304
      1.15503      1.77895      6.60459         0.001415      0.002653      0.001790
     -0.82214     -1.87086     13.42384        -0.000144     -0.001250      0.000379
     -0.67769      9.30091      6.53086        -0.000599      0.001079     -0.000429
     -2.63029      5.62992     13.46312        -0.000557      0.000754      0.000509
      8.49522      1.74308      6.59501        -0.001963     -0.001528     -0.001001
      6.50506     -1.89858     13.45281         0.000873      0.000019      0.000508
      6.68156      9.26799      6.58862         0.000436     -0.000421      0.000706
      4.68146      5.64389     13.43642        -0.001297      0.000814     -0.001138
      2.36013      2.15105      0.26059        -0.001067      0.000815     -0.000453
      0.41361     -1.51322      7.20390        -0.002004      0.002245      0.001243
      0.58434      9.61994      0.29900         0.000989     -0.001605     -0.001011
     -1.42343      5.96818      7.18657         0.000188      0.002464     -0.001149
      9.70614      2.08494      0.32176         0.000454     -0.001101     -0.000457
      7.85998     -1.52120      7.18893         0.001978     -0.002625     -0.000510
      7.89347      9.62408      0.30620         0.000734     -0.000067     -0.000021
      5.91033      5.96096      7.19585         0.000053     -0.000809      0.000590
      3.84908     -1.56469      5.49503         0.000135     -0.001068     -0.000515
 -----------------------------------------------------------------------------------
    total drift:                                0.054653      0.036638      0.085195


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49939380 eV

  energy  without entropy=    -2093.49939380  energy(sigma->0) =    -2093.49939380

 d Force = 0.1328641E-04[ 0.896E-05, 0.176E-04]  d Energy = 0.1263993E-04 0.646E-06
 d Force =-0.7924908E-02[-0.793E-02,-0.792E-02]  d Ewald  =-0.7925241E-02 0.333E-06


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


    POTLOK:  cpu time      2.8789: real time      2.8884


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.647E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1111
 eigenvalue spectrum of G is  0.1111  0.1111


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


    WAVPRE:  cpu time      0.0202: real time      0.0792
    FEWALD:  cpu time      0.0123: real time      0.0124

 real space projection operators:
  total allocation   :      20738.48 KBytes
  max/ min on nodes  :       1243.84        469.23

    ORTHCH:  cpu time      0.5673: real time      0.5700
    POTLOK:  cpu time      2.8776: real time      2.8876
    EDDIAG:  cpu time    278.5335: real time    279.9390
    CHARGE:  cpu time      0.1697: real time      0.1705
 writing wavefunctions
     LOOP+:  cpu time   4030.3884: real time   4080.1986


--------------------------------------- Ionic step       13  -------------------------------------------




--------------------------------------- Iteration     13(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1761: real time      0.1771
    SETDIJ:  cpu time      2.6814: real time      2.6910
    TRIAL :  cpu time    357.4242: real time    358.9134
    CORREC:  cpu time    331.6328: real time    333.0181
    CHARGE:  cpu time      0.1685: real time      0.1693
    --------------------------------------------
      LOOP:  cpu time    692.0962: real time    694.9822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7637998E-03  (-0.6339566E-03)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298557 magnetization       2.8714778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81307632
  -Hartree energ DENC   =    -27092.38156022
  -exchange      EXHF   =      4808.52977431
  -V(xc)+E(xc)   XCENC  =      1971.02019222
  PAW double counting   =    319220.41537856  -318342.80351622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.24354066
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49862925 eV

  energy without entropy =    -2093.49862925  energy(sigma->0) =    -2093.49862925
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1824: real time      0.1833
    SETDIJ:  cpu time      2.6824: real time      2.6927
    TRIAL :  cpu time    278.4536: real time    279.8294
    CORREC:  cpu time    280.7592: real time    281.9477
    CHARGE:  cpu time      0.1683: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time    562.2468: real time    564.8330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6339100E-03  (-0.1247775E-03)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298726 magnetization       2.8714774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81307632
  -Hartree energ DENC   =    -27092.41394588
  -exchange      EXHF   =      4808.52926471
  -V(xc)+E(xc)   XCENC  =      1971.02013858
  PAW double counting   =    319220.22337179  -318342.61132524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21140990
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49926316 eV

  energy without entropy =    -2093.49926316  energy(sigma->0) =    -2093.49926316
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.4748: real time      4.4921
    SETDIJ:  cpu time      2.9457: real time      2.9568
    TRIAL :  cpu time    289.6026: real time    290.8947
    CORREC:  cpu time    316.2336: real time    317.6983
    CHARGE:  cpu time      1.2519: real time      1.2571
    --------------------------------------------
      LOOP:  cpu time    614.5210: real time    617.3126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1247771E-03  (-0.2499558E-04)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298994 magnetization       2.8714833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81307632
  -Hartree energ DENC   =    -27092.41189220
  -exchange      EXHF   =      4808.52987678
  -V(xc)+E(xc)   XCENC  =      1971.02031489
  PAW double counting   =    319221.30144930  -318343.68919201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21458748
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49938793 eV

  energy without entropy =    -2093.49938793  energy(sigma->0) =    -2093.49938793
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1818: real time      0.1826
    SETDIJ:  cpu time      2.6850: real time      2.6934
    TRIAL :  cpu time    278.3902: real time    279.6301
    CORREC:  cpu time    281.4469: real time    282.6570
    CHARGE:  cpu time      0.1704: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time    562.9304: real time    565.3971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2498766E-04  (-0.5915344E-05)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298994 magnetization       2.8714842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81307632
  -Hartree energ DENC   =    -27092.40229731
  -exchange      EXHF   =      4808.52972665
  -V(xc)+E(xc)   XCENC  =      1971.02019851
  PAW double counting   =    319221.72691626  -318344.11487296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22372684
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49941292 eV

  energy without entropy =    -2093.49941292  energy(sigma->0) =    -2093.49941292
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1824: real time      0.1833
    SETDIJ:  cpu time      2.6877: real time      2.6963
    TRIAL :  cpu time    277.8137: real time    279.0277
    CORREC:  cpu time    281.6249: real time    282.8198
    CHARGE:  cpu time      0.1698: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time    562.4795: real time    564.9097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5915088E-05  (-0.1715212E-05)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298963 magnetization       2.8714840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81307632
  -Hartree energ DENC   =    -27092.40475144
  -exchange      EXHF   =      4808.53000388
  -V(xc)+E(xc)   XCENC  =      1971.02031322
  PAW double counting   =    319221.54606549  -318343.93393011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22176265
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49941884 eV

  energy without entropy =    -2093.49941884  energy(sigma->0) =    -2093.49941884
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1821: real time      0.1829
    SETDIJ:  cpu time      2.6823: real time      2.6909
    TRIAL :  cpu time    278.8825: real time    280.0842
    CORREC:  cpu time    290.4855: real time    291.8367
    CHARGE:  cpu time      0.1692: real time      0.1699
    --------------------------------------------
      LOOP:  cpu time    572.4028: real time    574.9795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1717404E-05  (-0.5444804E-06)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298949 magnetization       2.8714838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81307632
  -Hartree energ DENC   =    -27092.40702824
  -exchange      EXHF   =      4808.53009826
  -V(xc)+E(xc)   XCENC  =      1971.02035588
  PAW double counting   =    319221.27017457  -318343.65802073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21964306
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49942055 eV

  energy without entropy =    -2093.49942055  energy(sigma->0) =    -2093.49942055
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1824: real time      0.1832
    SETDIJ:  cpu time      2.6816: real time      2.6899
    TRIAL :  cpu time    283.9735: real time    287.1188
    CORREC:  cpu time    279.6282: real time    280.9098
    EDDIAG:  cpu time    276.8410: real time    278.1628
    CHARGE:  cpu time      0.1715: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time    843.4792: real time    849.2463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5450402E-06  (-0.2152687E-06)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298940 magnetization       2.8714843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81307632
  -Hartree energ DENC   =    -27092.40630952
  -exchange      EXHF   =      4808.52998493
  -V(xc)+E(xc)   XCENC  =      1971.02031576
  PAW double counting   =    319221.14360070  -318343.53148941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22019450
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49942110 eV

  energy without entropy =    -2093.49942110  energy(sigma->0) =    -2093.49942110
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9667


 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  -5.0353       2  -5.2475       3  -4.7000       4  -5.3185       5  -5.3596
       6  -5.3617       7  -5.2083       8  -5.3654       9  -5.3320      10  -5.2383
      11  -5.2822      12  -5.3390      13  -5.3470      14  -4.7270      15  -5.3495
      16  -5.3458      17 -70.7505      18 -70.8660      19 -70.9340      20 -70.8038
      21 -70.9006      22 -70.9067      23 -70.9025      24 -70.9338      25 -70.9017
      26 -70.7004      27 -70.8035      28 -70.9164      29 -70.8034      30 -70.9160
      31 -70.8562      32 -82.1255      33 -82.0203      34 -82.0558      35 -82.0583
      36 -82.1772      37 -82.1282      38 -82.1185      39 -82.0800      40 -81.8728
      41 -82.1347      42 -82.1106      43 -82.1400      44 -81.3987      45 -82.1366
      46 -82.1308      47 -82.1701      48 -81.9128      49 -81.4323      50 -82.1041
      51 -82.1252      52 -82.1560      53 -81.9499      54 -82.1450      55 -82.1404
      56 -82.0484      57 -82.1684      58 -81.9818      59 -82.0955      60 -82.0047
      61 -82.1183      62 -82.0708      63 -82.1629      64 -81.1453      65 -81.6020
      66 -81.7560      67 -81.8027      68 -81.7872      69 -81.7444      70 -81.8294
      71 -81.8022      72 -81.7681      73 -81.7889      74 -81.0912      75 -81.8098
      76 -81.7898      77 -81.7663      78 -81.6449      79 -81.7988      80 -63.3479
      81 -63.5729      82 -63.5653      83 -63.5837      84 -62.2053      85 -63.5669
      86 -63.5317      87 -63.5940      88 -63.5812      89 -63.4624      90 -63.5322
      91 -63.4119      92 -63.5942      93 -63.5659      94 -63.4965      95 -63.4994
      96 -64.0249      97 -64.0629      98 -64.3405      99 -64.3941     100 -64.3954
     101 -64.3116     102 -64.4101     103 -64.4174     104 -64.3400     105 -64.3992
     106 -64.0833     107 -64.3974     108 -64.3278     109 -64.3538     110 -64.3134
     111 -64.4163     112 -63.3668     113 -62.2030     114 -63.4776     115 -63.4524
     116 -63.4990     117 -63.3858     118 -63.4742     119 -63.4988     120 -63.4367
     121 -63.5146     122 -63.3737     123 -63.3869     124 -63.3407     125 -63.4619
     126 -63.3624     127 -63.4972     128 -64.0160     129 -64.1515     130 -64.2693
     131 -64.2313     132 -64.2625     133 -64.2232     134 -64.3141     135 -64.2899
     136 -64.2714     137 -64.2845     138 -63.9280     139 -64.3078     140 -64.2650
     141 -64.2888     142 -63.9225     143 -64.2740     144 -62.0235     145 -63.0987
     146 -63.1734     147 -63.2920     148 -63.2298     149 -63.2199     150 -63.2669
     151 -63.2714     152 -63.2592     153 -63.2432     154 -62.9259     155 -63.2508
     156 -63.2475     157 -63.1579     158 -63.1973     159 -63.2188     160 -64.2110
     161 -64.0131     162 -64.2057     163 -64.2040     164 -64.3112     165 -64.2261
     166 -64.2648     167 -64.2692     168 -64.1219     169 -64.2963     170 -64.1967
     171 -64.2776     172 -63.9665     173 -64.2529     174 -64.2482     175 -64.3193
     176 -63.1976     177 -63.2538     178 -61.9104     179 -63.2646     180 -63.2447
     181 -63.2450     182 -63.1392     183 -63.2512     184 -62.9650     185 -63.1400
     186 -63.2340     187 -63.2660     188 -63.2248     189 -63.1560     190 -63.2627
     191 -63.2043     192 -64.2565     193 -64.3887     194 -64.1953     195 -64.3264
     196 -64.3082     197 -64.3668     198 -64.2928     199 -64.3723     200 -64.3091
     201 -64.0539     202 -64.3635     203 -64.3403     204 -64.3558     205 -63.9968
     206 -64.3794     207 -64.3639     208 -36.5488



 E-fermi :   2.3206     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2956533856

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8125      1.00000
      2     -23.7821      1.00000
      3     -23.7383      1.00000
      4     -23.6812      1.00000
      5     -23.6709      1.00000
      6     -23.6447      1.00000
      7     -23.5525      1.00000
      8     -23.5015      1.00000
      9     -23.4012      1.00000
     10     -23.3693      1.00000
     11     -23.3398      1.00000
     12     -23.3125      1.00000
     13     -23.2931      1.00000
     14     -23.2599      1.00000
     15     -23.2326      1.00000
     16     -23.2151      1.00000
     17     -23.1043      1.00000
     18     -23.0722      1.00000
     19     -23.0509      1.00000
     20     -23.0372      1.00000
     21     -23.0275      1.00000
     22     -23.0090      1.00000
     23     -23.0006      1.00000
     24     -22.9741      1.00000
     25     -22.9214      1.00000
     26     -22.8886      1.00000
     27     -22.8766      1.00000
     28     -22.8697      1.00000
     29     -22.6588      1.00000
     30     -22.6076      1.00000
     31     -22.5789      1.00000
     32     -22.5184      1.00000
     33     -22.4804      1.00000
     34     -22.4269      1.00000
     35     -22.4090      1.00000
     36     -22.3727      1.00000
     37     -22.3615      1.00000
     38     -22.3302      1.00000
     39     -22.3053      1.00000
     40     -22.2954      1.00000
     41     -22.2832      1.00000
     42     -22.2715      1.00000
     43     -22.2314      1.00000
     44     -22.1956      1.00000
     45     -21.9344      1.00000
     46     -21.9299      1.00000
     47     -21.9292      1.00000
     48     -21.9190      1.00000
     49     -21.9135      1.00000
     50     -21.9122      1.00000
     51     -21.8964      1.00000
     52     -21.8950      1.00000
     53     -21.8928      1.00000
     54     -21.8926      1.00000
     55     -21.8730      1.00000
     56     -21.8705      1.00000
     57     -21.8510      1.00000
     58     -21.8178      1.00000
     59     -21.7749      1.00000
     60     -21.7591      1.00000
     61     -21.7387      1.00000
     62     -21.7257      1.00000
     63     -21.7070      1.00000
     64     -21.6903      1.00000
     65     -21.6300      1.00000
     66     -21.5862      1.00000
     67     -21.5684      1.00000
     68     -21.5603      1.00000
     69     -21.5439      1.00000
     70     -21.4863      1.00000
     71     -21.4713      1.00000
     72     -21.4647      1.00000
     73     -21.4551      1.00000
     74     -21.4422      1.00000
     75     -21.4312      1.00000
     76     -21.4107      1.00000
     77     -21.3844      1.00000
     78     -21.3700      1.00000
     79     -21.3497      1.00000
     80     -21.3059      1.00000
     81     -21.2555      1.00000
     82     -21.2173      1.00000
     83     -21.1930      1.00000
     84     -21.1628      1.00000
     85     -21.1427      1.00000
     86     -21.1389      1.00000
     87     -21.1305      1.00000
     88     -21.1086      1.00000
     89     -21.1041      1.00000
     90     -21.0945      1.00000
     91     -21.0874      1.00000
     92     -21.0767      1.00000
     93     -21.0706      1.00000
     94     -21.0577      1.00000
     95     -21.0492      1.00000
     96     -21.0450      1.00000
     97     -21.0376      1.00000
     98     -21.0260      1.00000
     99     -21.0203      1.00000
    100     -21.0162      1.00000
    101     -21.0079      1.00000
    102     -20.9858      1.00000
    103     -20.9818      1.00000
    104     -20.9801      1.00000
    105     -20.9611      1.00000
    106     -20.9537      1.00000
    107     -20.9358      1.00000
    108     -20.9083      1.00000
    109     -20.8533      1.00000
    110     -20.8477      1.00000
    111     -20.8192      1.00000
    112     -20.8180      1.00000
    113     -20.8032      1.00000
    114     -20.7993      1.00000
    115     -20.7882      1.00000
    116     -20.7406      1.00000
    117     -20.6866      1.00000
    118     -20.6743      1.00000
    119     -20.6426      1.00000
    120     -20.6336      1.00000
    121     -20.6210      1.00000
    122     -20.6198      1.00000
    123     -20.6151      1.00000
    124     -20.6035      1.00000
    125     -20.0028      1.00000
    126     -19.8938      1.00000
    127     -19.7272      1.00000
    128     -19.5787      1.00000
    129     -13.6473      1.00000
    130     -13.6408      1.00000
    131     -13.6379      1.00000
    132     -13.6272      1.00000
    133     -13.6237      1.00000
    134     -13.6224      1.00000
    135     -13.6199      1.00000
    136     -13.6168      1.00000
    137     -13.6130      1.00000
    138     -13.6115      1.00000
    139     -13.6092      1.00000
    140     -13.6036      1.00000
    141     -13.6002      1.00000
    142     -13.5985      1.00000
    143     -13.5928      1.00000
    144     -13.5902      1.00000
    145     -13.5808      1.00000
    146     -13.5748      1.00000
    147     -13.5715      1.00000
    148     -13.5683      1.00000
    149     -13.5650      1.00000
    150     -13.5641      1.00000
    151     -13.5545      1.00000
    152     -13.5498      1.00000
    153     -13.5491      1.00000
    154     -13.5426      1.00000
    155     -13.5352      1.00000
    156     -13.5345      1.00000
    157     -13.5296      1.00000
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    159     -13.5204      1.00000
    160     -13.4992      1.00000
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    162     -13.4872      1.00000
    163     -13.4831      1.00000
    164     -13.4654      1.00000
    165     -13.4624      1.00000
    166     -13.4435      1.00000
    167     -13.4140      1.00000
    168     -13.3306      1.00000
    169     -13.3122      1.00000
    170     -13.2192      1.00000
    171     -13.0352      1.00000
    172     -13.0098      1.00000
    173     -12.9882      1.00000
    174     -12.9854      1.00000
    175     -12.9501      1.00000
    176     -12.9047      1.00000
    177     -11.5982      1.00000
    178     -11.4492      1.00000
    179     -11.4223      1.00000
    180     -11.3082      1.00000
    181     -11.0279      1.00000
    182     -10.9175      1.00000
    183     -10.8884      1.00000
    184     -10.8254      1.00000
    185     -10.7846      1.00000
    186     -10.7795      1.00000
    187     -10.7255      1.00000
    188     -10.6891      1.00000
    189     -10.6185      1.00000
    190     -10.5934      1.00000
    191     -10.5796      1.00000
    192     -10.4521      1.00000
    193     -10.2025      1.00000
    194     -10.1371      1.00000
    195     -10.0959      1.00000
    196     -10.0708      1.00000
    197     -10.0080      1.00000
    198      -9.9854      1.00000
    199      -9.9540      1.00000
    200      -9.8979      1.00000
    201      -9.8684      1.00000
    202      -9.8280      1.00000
    203      -9.7770      1.00000
    204      -9.7179      1.00000
    205      -9.2611      1.00000
    206      -9.0907      1.00000
    207      -8.9769      1.00000
    208      -8.9737      1.00000
    209      -8.9415      1.00000
    210      -8.9050      1.00000
    211      -8.8728      1.00000
    212      -8.8368      1.00000
    213      -8.8026      1.00000
    214      -8.7739      1.00000
    215      -8.7246      1.00000
    216      -8.6682      1.00000
    217      -8.5824      1.00000
    218      -8.4868      1.00000
    219      -8.4143      1.00000
    220      -8.3905      1.00000
    221      -8.2253      1.00000
    222      -8.1682      1.00000
    223      -8.1207      1.00000
    224      -8.0660      1.00000
    225      -8.0391      1.00000
    226      -8.0303      1.00000
    227      -8.0127      1.00000
    228      -8.0089      1.00000
    229      -7.9807      1.00000
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    231      -7.9474      1.00000
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    235      -7.8650      1.00000
    236      -7.8538      1.00000
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    239      -7.7680      1.00000
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    256      -6.9027      1.00000
    257      -6.8977      1.00000
    258      -6.8744      1.00000
    259      -6.8592      1.00000
    260      -6.8488      1.00000
    261      -6.8379      1.00000
    262      -6.8132      1.00000
    263      -6.8023      1.00000
    264      -6.7839      1.00000
    265      -6.7625      1.00000
    266      -6.7119      1.00000
    267      -6.7025      1.00000
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    271      -6.6363      1.00000
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    539      -2.2374      1.00000
    540      -2.2045      1.00000
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    551      -2.0025      1.00000
    552      -1.9970      1.00000
    553      -1.9686      1.00000
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    556      -1.9058      1.00000
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    573       7.2945      0.00000
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    575       7.3914      0.00000
    576       7.4704      0.00000
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    578       7.5702      0.00000
    579       7.9072      0.00000
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    581       8.3184      0.00000
    582       8.3341      0.00000
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    679      10.6677      0.00000
    680      10.6859      0.00000
 Fermi energy:         2.3206055686

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8125      1.00000
      2     -23.7820      1.00000
      3     -23.7382      1.00000
      4     -23.6809      1.00000
      5     -23.6709      1.00000
      6     -23.6447      1.00000
      7     -23.5520      1.00000
      8     -23.5007      1.00000
      9     -23.4012      1.00000
     10     -23.3693      1.00000
     11     -23.3398      1.00000
     12     -23.3123      1.00000
     13     -23.2926      1.00000
     14     -23.2596      1.00000
     15     -23.2321      1.00000
     16     -23.2138      1.00000
     17     -23.1043      1.00000
     18     -23.0722      1.00000
     19     -23.0509      1.00000
     20     -23.0372      1.00000
     21     -23.0274      1.00000
     22     -23.0078      1.00000
     23     -23.0004      1.00000
     24     -22.9739      1.00000
     25     -22.9202      1.00000
     26     -22.8875      1.00000
     27     -22.8745      1.00000
     28     -22.8672      1.00000
     29     -22.6588      1.00000
     30     -22.6071      1.00000
     31     -22.5788      1.00000
     32     -22.5175      1.00000
     33     -22.4803      1.00000
     34     -22.4268      1.00000
     35     -22.4089      1.00000
     36     -22.3727      1.00000
     37     -22.3613      1.00000
     38     -22.3295      1.00000
     39     -22.3046      1.00000
     40     -22.2944      1.00000
     41     -22.2810      1.00000
     42     -22.2700      1.00000
     43     -22.2296      1.00000
     44     -22.1932      1.00000
     45     -21.9344      1.00000
     46     -21.9298      1.00000
     47     -21.9292      1.00000
     48     -21.9190      1.00000
     49     -21.9134      1.00000
     50     -21.9122      1.00000
     51     -21.8964      1.00000
     52     -21.8950      1.00000
     53     -21.8928      1.00000
     54     -21.8926      1.00000
     55     -21.8730      1.00000
     56     -21.8705      1.00000
     57     -21.8510      1.00000
     58     -21.8177      1.00000
     59     -21.7746      1.00000
     60     -21.7583      1.00000
     61     -21.7379      1.00000
     62     -21.7247      1.00000
     63     -21.7059      1.00000
     64     -21.6896      1.00000
     65     -21.6287      1.00000
     66     -21.5860      1.00000
     67     -21.5683      1.00000
     68     -21.5602      1.00000
     69     -21.5437      1.00000
     70     -21.4860      1.00000
     71     -21.4712      1.00000
     72     -21.4646      1.00000
     73     -21.4550      1.00000
     74     -21.4421      1.00000
     75     -21.4312      1.00000
     76     -21.4106      1.00000
     77     -21.3843      1.00000
     78     -21.3697      1.00000
     79     -21.3495      1.00000
     80     -21.3056      1.00000
     81     -21.2554      1.00000
     82     -21.2172      1.00000
     83     -21.1929      1.00000
     84     -21.1627      1.00000
     85     -21.1426      1.00000
     86     -21.1388      1.00000
     87     -21.1303      1.00000
     88     -21.1085      1.00000
     89     -21.1040      1.00000
     90     -21.0942      1.00000
     91     -21.0874      1.00000
     92     -21.0765      1.00000
     93     -21.0705      1.00000
     94     -21.0577      1.00000
     95     -21.0491      1.00000
     96     -21.0450      1.00000
     97     -21.0375      1.00000
     98     -21.0260      1.00000
     99     -21.0202      1.00000
    100     -21.0162      1.00000
    101     -21.0077      1.00000
    102     -20.9858      1.00000
    103     -20.9817      1.00000
    104     -20.9797      1.00000
    105     -20.9605      1.00000
    106     -20.9534      1.00000
    107     -20.9353      1.00000
    108     -20.9080      1.00000
    109     -20.8533      1.00000
    110     -20.8477      1.00000
    111     -20.8191      1.00000
    112     -20.8178      1.00000
    113     -20.8031      1.00000
    114     -20.7991      1.00000
    115     -20.7881      1.00000
    116     -20.7370      1.00000
    117     -20.6866      1.00000
    118     -20.6743      1.00000
    119     -20.6426      1.00000
    120     -20.6336      1.00000
    121     -20.6210      1.00000
    122     -20.6191      1.00000
    123     -20.6150      1.00000
    124     -20.5987      1.00000
    125     -19.8995      1.00000
    126     -19.7858      1.00000
    127     -19.6174      1.00000
    128     -19.4656      1.00000
    129     -13.6473      1.00000
    130     -13.6408      1.00000
    131     -13.6379      1.00000
    132     -13.6272      1.00000
    133     -13.6237      1.00000
    134     -13.6224      1.00000
    135     -13.6199      1.00000
    136     -13.6168      1.00000
    137     -13.6130      1.00000
    138     -13.6115      1.00000
    139     -13.6092      1.00000
    140     -13.6036      1.00000
    141     -13.6002      1.00000
    142     -13.5985      1.00000
    143     -13.5927      1.00000
    144     -13.5902      1.00000
    145     -13.5808      1.00000
    146     -13.5748      1.00000
    147     -13.5715      1.00000
    148     -13.5683      1.00000
    149     -13.5650      1.00000
    150     -13.5641      1.00000
    151     -13.5545      1.00000
    152     -13.5498      1.00000
    153     -13.5491      1.00000
    154     -13.5426      1.00000
    155     -13.5352      1.00000
    156     -13.5345      1.00000
    157     -13.5296      1.00000
    158     -13.5281      1.00000
    159     -13.5204      1.00000
    160     -13.4992      1.00000
    161     -13.4959      1.00000
    162     -13.4872      1.00000
    163     -13.4831      1.00000
    164     -13.4654      1.00000
    165     -13.4624      1.00000
    166     -13.4435      1.00000
    167     -13.4140      1.00000
    168     -13.3303      1.00000
    169     -13.3118      1.00000
    170     -13.2180      1.00000
    171     -13.0353      1.00000
    172     -13.0098      1.00000
    173     -12.9881      1.00000
    174     -12.9854      1.00000
    175     -12.9500      1.00000
    176     -12.9046      1.00000
    177     -11.5978      1.00000
    178     -11.4484      1.00000
    179     -11.4218      1.00000
    180     -11.3069      1.00000
    181     -11.0279      1.00000
    182     -10.9164      1.00000
    183     -10.8882      1.00000
    184     -10.8250      1.00000
    185     -10.7845      1.00000
    186     -10.7782      1.00000
    187     -10.7241      1.00000
    188     -10.6885      1.00000
    189     -10.6168      1.00000
    190     -10.5915      1.00000
    191     -10.5781      1.00000
    192     -10.4495      1.00000
    193     -10.2023      1.00000
    194     -10.1352      1.00000
    195     -10.0954      1.00000
    196     -10.0678      1.00000
    197     -10.0079      1.00000
    198      -9.9831      1.00000
    199      -9.9516      1.00000
    200      -9.8978      1.00000
    201      -9.8643      1.00000
    202      -9.8276      1.00000
    203      -9.7733      1.00000
    204      -9.7146      1.00000
    205      -9.2600      1.00000
    206      -9.0897      1.00000
    207      -8.9768      1.00000
    208      -8.9732      1.00000
    209      -8.9411      1.00000
    210      -8.9049      1.00000
    211      -8.8720      1.00000
    212      -8.8329      1.00000
    213      -8.8013      1.00000
    214      -8.7714      1.00000
    215      -8.7203      1.00000
    216      -8.6658      1.00000
    217      -8.5787      1.00000
    218      -8.4857      1.00000
    219      -8.4120      1.00000
    220      -8.3887      1.00000
    221      -8.2236      1.00000
    222      -8.1658      1.00000
    223      -8.1200      1.00000
    224      -8.0659      1.00000
    225      -8.0391      1.00000
    226      -8.0301      1.00000
    227      -8.0123      1.00000
    228      -8.0088      1.00000
    229      -7.9802      1.00000
    230      -7.9595      1.00000
    231      -7.9471      1.00000
    232      -7.9257      1.00000
    233      -7.8885      1.00000
    234      -7.8801      1.00000
    235      -7.8647      1.00000
    236      -7.8531      1.00000
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    238      -7.8048      1.00000
    239      -7.7666      1.00000
    240      -7.7478      1.00000
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    242      -7.7109      1.00000
    243      -7.6494      1.00000
    244      -7.6123      1.00000
    245      -7.6036      1.00000
    246      -7.5637      1.00000
    247      -7.5392      1.00000
    248      -7.5062      1.00000
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    250      -7.4716      1.00000
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    252      -7.3847      1.00000
    253      -7.3321      1.00000
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    255      -7.2908      1.00000
    256      -6.9026      1.00000
    257      -6.8976      1.00000
    258      -6.8743      1.00000
    259      -6.8590      1.00000
    260      -6.8483      1.00000
    261      -6.8378      1.00000
    262      -6.8130      1.00000
    263      -6.8017      1.00000
    264      -6.7834      1.00000
    265      -6.7620      1.00000
    266      -6.7114      1.00000
    267      -6.7017      1.00000
    268      -6.6699      1.00000
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    271      -6.6356      1.00000
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    442      -3.4705      1.00000
    443      -3.4419      1.00000
    444      -3.4394      1.00000
    445      -3.4287      1.00000
    446      -3.4164      1.00000
    447      -3.4078      1.00000
    448      -3.4012      1.00000
    449      -3.3839      1.00000
    450      -3.3717      1.00000
    451      -3.3566      1.00000
    452      -3.3461      1.00000
    453      -3.3235      1.00000
    454      -3.3210      1.00000
    455      -3.3090      1.00000
    456      -3.3020      1.00000
    457      -3.2924      1.00000
    458      -3.2833      1.00000
    459      -3.2599      1.00000
    460      -3.2398      1.00000
    461      -3.2363      1.00000
    462      -3.2219      1.00000
    463      -3.2178      1.00000
    464      -3.1966      1.00000
    465      -3.1820      1.00000
    466      -3.1669      1.00000
    467      -3.1524      1.00000
    468      -3.1306      1.00000
    469      -3.1245      1.00000
    470      -3.1195      1.00000
    471      -3.1113      1.00000
    472      -3.1070      1.00000
    473      -3.0965      1.00000
    474      -3.0942      1.00000
    475      -3.0804      1.00000
    476      -3.0725      1.00000
    477      -3.0571      1.00000
    478      -3.0331      1.00000
    479      -3.0249      1.00000
    480      -3.0196      1.00000
    481      -3.0084      1.00000
    482      -2.9869      1.00000
    483      -2.9724      1.00000
    484      -2.9651      1.00000
    485      -2.9530      1.00000
    486      -2.9393      1.00000
    487      -2.9347      1.00000
    488      -2.9283      1.00000
    489      -2.9086      1.00000
    490      -2.8868      1.00000
    491      -2.8826      1.00000
    492      -2.8710      1.00000
    493      -2.8548      1.00000
    494      -2.8479      1.00000
    495      -2.8319      1.00000
    496      -2.8120      1.00000
    497      -2.8049      1.00000
    498      -2.8042      1.00000
    499      -2.7983      1.00000
    500      -2.7804      1.00000
    501      -2.7603      1.00000
    502      -2.7563      1.00000
    503      -2.7444      1.00000
    504      -2.7308      1.00000
    505      -2.7175      1.00000
    506      -2.7107      1.00000
    507      -2.7066      1.00000
    508      -2.6826      1.00000
    509      -2.6547      1.00000
    510      -2.6374      1.00000
    511      -2.6277      1.00000
    512      -2.6221      1.00000
    513      -2.6044      1.00000
    514      -2.6027      1.00000
    515      -2.5908      1.00000
    516      -2.5738      1.00000
    517      -2.5587      1.00000
    518      -2.5498      1.00000
    519      -2.5457      1.00000
    520      -2.5341      1.00000
    521      -2.5238      1.00000
    522      -2.5140      1.00000
    523      -2.4913      1.00000
    524      -2.4849      1.00000
    525      -2.4671      1.00000
    526      -2.4556      1.00000
    527      -2.4258      1.00000
    528      -2.4218      1.00000
    529      -2.4093      1.00000
    530      -2.3856      1.00000
    531      -2.3536      1.00000
    532      -2.3273      1.00000
    533      -2.3124      1.00000
    534      -2.2748      1.00000
    535      -2.2453      1.00000
    536      -2.2353      1.00000
    537      -2.2063      1.00000
    538      -2.1773      1.00000
    539      -2.1297      1.00000
    540      -2.1223      1.00000
    541      -2.1149      1.00000
    542      -2.0754      1.00000
    543      -2.0668      1.00000
    544      -2.0462      1.00000
    545      -2.0330      1.00000
    546      -2.0165      1.00000
    547      -2.0100      1.00000
    548      -1.9964      1.00000
    549      -1.9913      1.00000
    550      -1.9703      1.00000
    551      -1.9506      1.00000
    552      -1.9360      1.00000
    553      -1.9087      1.00000
    554      -1.8797      1.00000
    555      -1.8676      1.00000
    556      -1.7831      1.00000
    557      -1.7365      1.00000
    558      -1.5320      1.00000
    559      -1.3737      1.00000
    560      -1.1569      1.00000
    561       2.0605      1.00000
    562       5.7993      0.00000
    563       7.0544      0.00000
    564       7.0847      0.00000
    565       7.1104      0.00000
    566       7.1550      0.00000
    567       7.1663      0.00000
    568       7.2370      0.00000
    569       7.2963      0.00000
    570       7.3580      0.00000
    571       7.3928      0.00000
    572       7.4705      0.00000
    573       7.5342      0.00000
    574       7.5756      0.00000
    575       7.9026      0.00000
    576       8.2546      0.00000
    577       8.2665      0.00000
    578       8.3162      0.00000
    579       8.3299      0.00000
    580       8.3459      0.00000
    581       8.3794      0.00000
    582       8.4287      0.00000
    583       8.4463      0.00000
    584       8.5013      0.00000
    585       8.5136      0.00000
    586       8.5400      0.00000
    587       8.6089      0.00000
    588       8.6543      0.00000
    589       8.7306      0.00000
    590       8.7412      0.00000
    591       8.7564      0.00000
    592       8.7804      0.00000
    593       8.8476      0.00000
    594       8.8898      0.00000
    595       8.9271      0.00000
    596       8.9633      0.00000
    597       8.9930      0.00000
    598       9.0567      0.00000
    599       9.0672      0.00000
    600       9.1300      0.00000
    601       9.1592      0.00000
    602       9.1702      0.00000
    603       9.2010      0.00000
    604       9.2304      0.00000
    605       9.2420      0.00000
    606       9.2531      0.00000
    607       9.2710      0.00000
    608       9.2889      0.00000
    609       9.2972      0.00000
    610       9.3306      0.00000
    611       9.3423      0.00000
    612       9.3584      0.00000
    613       9.3915      0.00000
    614       9.4142      0.00000
    615       9.4231      0.00000
    616       9.4373      0.00000
    617       9.4653      0.00000
    618       9.4792      0.00000
    619       9.4963      0.00000
    620       9.5134      0.00000
    621       9.5609      0.00000
    622       9.5878      0.00000
    623       9.6156      0.00000
    624       9.6296      0.00000
    625       9.6511      0.00000
    626       9.6683      0.00000
    627       9.6759      0.00000
    628       9.6993      0.00000
    629       9.7143      0.00000
    630       9.7369      0.00000
    631       9.7408      0.00000
    632       9.7516      0.00000
    633       9.7643      0.00000
    634       9.7787      0.00000
    635       9.7868      0.00000
    636       9.8037      0.00000
    637       9.8437      0.00000
    638       9.8681      0.00000
    639       9.8809      0.00000
    640       9.9043      0.00000
    641       9.9104      0.00000
    642       9.9482      0.00000
    643       9.9584      0.00000
    644       9.9879      0.00000
    645      10.0193      0.00000
    646      10.0366      0.00000
    647      10.0746      0.00000
    648      10.0811      0.00000
    649      10.1171      0.00000
    650      10.1544      0.00000
    651      10.1774      0.00000
    652      10.1867      0.00000
    653      10.1956      0.00000
    654      10.2072      0.00000
    655      10.2297      0.00000
    656      10.2572      0.00000
    657      10.2924      0.00000
    658      10.2996      0.00000
    659      10.3090      0.00000
    660      10.3165      0.00000
    661      10.3315      0.00000
    662      10.3556      0.00000
    663      10.3757      0.00000
    664      10.3860      0.00000
    665      10.4223      0.00000
    666      10.4535      0.00000
    667      10.4621      0.00000
    668      10.4802      0.00000
    669      10.5124      0.00000
    670      10.5169      0.00000
    671      10.5413      0.00000
    672      10.5459      0.00000
    673      10.5683      0.00000
    674      10.5815      0.00000
    675      10.6021      0.00000
    676      10.6203      0.00000
    677      10.6260      0.00000
    678      10.6570      0.00000
    679      10.6866      0.00000
    680      10.7037      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.079
  0.182   2.592  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.079  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.054   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.029   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.558   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.698   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.264
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.701   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.749   0.000   5.306
  138        1.556   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.285
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.294
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001
   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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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  -0.000   0.000  -0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.631   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    531.5894: real time    534.1370
    FORNL :  cpu time      0.8046: real time      0.8081
    STRESS:  cpu time      2.3987: real time      2.4091
    FORCOR:  cpu time      0.1948: real time      0.1955
    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  -14574.87956-13305.01229-14593.58312   298.87051  -194.46691   907.56155
  Hartree  8665.83850  9790.60491  8635.96214   186.78008  -162.88931   714.36349
  E(xc)   -3265.50642 -3261.20163 -3264.09489    -1.15399    -0.13437     0.29069
  Local   -9926.65454-12301.85599 -9852.46439  -484.57416   363.58303 -1618.52337
  n-local  -524.31575  -580.49070  -546.45555    14.99560     1.01019    -2.26338
  augment   648.52211   655.88299   648.77719    -3.30872     0.35244    -1.09439
  Kinetic 19640.43004 19656.61091 19643.69406    -6.95113     3.32599    -1.89716
  Fock    -3096.99200 -3093.44832 -3094.36584    -1.12735    -1.44967     1.21634
  -------------------------------------------------------------------------------------
  Total     -36.33726   -41.68973   -25.31002     3.53085     9.33138    -0.34622
  in kB     -19.20936   -22.03889   -13.37991     1.86655     4.93295    -0.18303
  external pressure =      -18.21 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
 -----------------------------------------------------------------------------------------------
   0.118E+01 -.446E+02 0.292E+02   -.145E+01 0.429E+02 -.289E+02   0.203E+00 0.123E+01 -.210E+00
   -.363E+01 -.748E+01 0.955E+01   0.327E+01 0.706E+01 -.949E+01   0.272E+00 0.312E+00 -.443E-01
   -.295E+02 0.479E+02 0.331E+02   0.283E+02 -.463E+02 -.324E+02   0.956E+00 -.117E+01 -.506E+00
   0.117E+01 -.113E+02 0.297E+02   -.147E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.797E+01 -.750E+01 0.341E+02   -.819E+01 0.721E+01 -.335E+02   0.159E+00 0.217E+00 -.433E+00
   0.966E+01 -.279E+01 0.210E+02   -.996E+01 0.248E+01 -.206E+02   0.222E+00 0.232E+00 -.292E+00
   0.187E+02 0.334E+01 0.225E+02   -.189E+02 -.338E+01 -.221E+02   0.143E+00 0.273E-01 -.302E+00
   0.833E+01 -.710E+01 0.298E+02   -.862E+01 0.682E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.684E+01 -.486E+01 -.216E+02   -.635E+01 0.487E+01 0.212E+02   -.365E+00 -.862E-02 0.305E+00
   0.786E+01 0.114E+02 -.311E+02   -.747E+01 -.111E+02 0.304E+02   -.286E+00 -.208E+00 0.527E+00
   -.838E+01 0.210E+02 -.187E+02   0.856E+01 -.204E+02 0.184E+02   -.133E+00 -.439E+00 0.249E+00
   -.435E+00 0.670E+01 -.274E+02   0.782E+00 -.639E+01 0.268E+02   -.257E+00 -.228E+00 0.430E+00
   -.187E+02 -.684E+01 -.169E+02   0.188E+02 0.695E+01 0.166E+02   -.752E-01 -.789E-01 0.177E+00
   -.249E+02 0.205E+02 -.788E+02   0.244E+02 -.197E+02 0.767E+02   0.371E+00 -.558E+00 0.152E+01
   -.266E+01 0.120E+02 -.280E+02   0.295E+01 -.116E+02 0.276E+02   -.215E+00 -.302E+00 0.316E+00
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   0.481E+01 0.125E+02 -.140E+03   -.103E+02 -.132E+02 0.165E+03   0.446E+01 0.528E+00 -.202E+02
   0.863E+01 0.822E+01 -.151E+03   -.146E+02 -.806E+01 0.175E+03   0.482E+01 -.144E+00 -.197E+02
   0.125E+02 0.979E+01 -.146E+03   -.175E+02 -.105E+02 0.171E+03   0.409E+01 0.574E+00 -.200E+02
   0.105E+02 0.741E+01 -.147E+03   -.138E+02 -.857E+01 0.172E+03   0.269E+01 0.923E+00 -.203E+02
   0.144E+02 0.844E+01 -.141E+03   -.195E+02 -.881E+01 0.166E+03   0.408E+01 0.299E+00 -.200E+02
   0.169E+02 0.113E+02 -.147E+03   -.221E+02 -.118E+02 0.172E+03   0.422E+01 0.404E+00 -.203E+02
   -.260E+01 -.136E+02 0.152E+03   0.731E+01 0.138E+02 -.177E+03   -.381E+01 -.193E+00 0.203E+02
   -.607E+01 -.848E+01 0.144E+03   0.107E+02 0.945E+01 -.170E+03   -.372E+01 -.783E+00 0.204E+02
   -.189E+02 -.112E+01 0.149E+03   0.247E+02 0.232E+01 -.174E+03   -.466E+01 -.969E+00 0.201E+02
   -.150E+02 -.996E+01 0.151E+03   0.209E+02 0.110E+02 -.176E+03   -.482E+01 -.809E+00 0.205E+02
   -.135E+02 -.177E+02 0.147E+03   0.164E+02 0.167E+02 -.172E+03   -.240E+01 0.778E+00 0.198E+02
   -.114E+02 -.846E+01 0.148E+03   0.162E+02 0.911E+01 -.173E+03   -.389E+01 -.526E+00 0.202E+02
   -.875E+01 -.639E+01 0.148E+03   0.139E+02 0.718E+01 -.173E+03   -.419E+01 -.639E+00 0.199E+02
   -.139E+02 -.101E+02 0.146E+03   0.191E+02 0.107E+02 -.171E+03   -.422E+01 -.493E+00 0.200E+02
   -.112E+03 0.376E+02 -.511E+01   0.132E+03 -.440E+02 0.885E+01   -.163E+02 0.519E+01 -.302E+01
   -.105E+03 0.385E+02 -.131E+02   0.125E+03 -.450E+02 0.168E+02   -.161E+02 0.533E+01 -.297E+01
   -.870E+02 0.870E+02 0.328E+02   0.115E+03 -.885E+02 -.270E+02   -.225E+02 0.113E+01 -.475E+01
   -.111E+03 0.432E+02 -.763E+01   0.131E+03 -.501E+02 0.115E+02   -.161E+02 0.568E+01 -.316E+01
   -.106E+03 0.430E+02 -.167E+01   0.126E+03 -.495E+02 0.470E+01   -.162E+02 0.525E+01 -.244E+01
   -.108E+03 0.460E+02 -.749E+01   0.128E+03 -.529E+02 0.112E+02   -.161E+02 0.561E+01 -.297E+01
   -.107E+03 0.497E+02 -.567E+01   0.128E+03 -.572E+02 0.867E+01   -.169E+02 0.611E+01 -.242E+01
   -.105E+03 0.423E+02 -.593E+01   0.125E+03 -.491E+02 0.928E+01   -.163E+02 0.553E+01 -.271E+01
   0.108E+03 -.408E+02 0.200E+02   -.126E+03 0.471E+02 -.244E+02   0.146E+02 -.514E+01 0.354E+01
   0.105E+03 -.313E+02 0.503E+01   -.125E+03 0.371E+02 -.782E+01   0.160E+02 -.470E+01 0.225E+01
   0.107E+03 -.385E+02 0.490E+01   -.127E+03 0.452E+02 -.828E+01   0.162E+02 -.547E+01 0.273E+01
   0.106E+03 -.424E+02 0.656E+01   -.126E+03 0.485E+02 -.102E+02   0.161E+02 -.496E+01 0.293E+01
   0.108E+03 -.499E+02 0.104E+02   -.128E+03 0.566E+02 -.140E+02   0.163E+02 -.548E+01 0.289E+01
   0.110E+03 -.416E+02 0.107E+01   -.129E+03 0.485E+02 -.503E+01   0.161E+02 -.558E+01 0.320E+01
   0.109E+03 -.386E+02 0.483E+01   -.129E+03 0.450E+02 -.809E+01   0.163E+02 -.518E+01 0.263E+01
   0.107E+03 -.481E+02 0.616E+01   -.127E+03 0.546E+02 -.980E+01   0.166E+02 -.531E+01 0.293E+01
   -.698E+02 -.582E+02 0.734E+02   0.839E+02 0.649E+02 -.864E+02   -.114E+02 -.547E+01 0.105E+02
   -.736E+02 -.486E+02 0.700E+02   0.876E+02 0.552E+02 -.836E+02   -.113E+02 -.535E+01 0.110E+02
   -.768E+02 -.335E+02 0.717E+02   0.907E+02 0.403E+02 -.856E+02   -.113E+02 -.551E+01 0.113E+02
   -.752E+02 -.495E+02 0.767E+02   0.892E+02 0.562E+02 -.898E+02   -.113E+02 -.543E+01 0.106E+02
   -.728E+02 -.502E+02 0.761E+02   0.858E+02 0.563E+02 -.899E+02   -.106E+02 -.488E+01 0.111E+02
   -.746E+02 -.437E+02 0.759E+02   0.884E+02 0.502E+02 -.898E+02   -.112E+02 -.527E+01 0.113E+02
   -.713E+02 -.438E+02 0.743E+02   0.852E+02 0.502E+02 -.879E+02   -.112E+02 -.519E+01 0.110E+02
   -.717E+02 -.504E+02 0.771E+02   0.854E+02 0.573E+02 -.903E+02   -.111E+02 -.557E+01 0.107E+02
   0.777E+02 0.438E+02 -.762E+02   -.915E+02 -.497E+02 0.905E+02   0.112E+02 0.480E+01 -.115E+02
   0.756E+02 0.464E+02 -.647E+02   -.880E+02 -.522E+02 0.773E+02   0.100E+02 0.474E+01 -.102E+02
   0.717E+02 0.533E+02 -.729E+02   -.852E+02 -.601E+02 0.864E+02   0.110E+02 0.555E+01 -.109E+02
   0.692E+02 0.503E+02 -.726E+02   -.827E+02 -.575E+02 0.861E+02   0.110E+02 0.585E+01 -.110E+02
   0.767E+02 0.460E+02 -.770E+02   -.907E+02 -.528E+02 0.908E+02   0.113E+02 0.555E+01 -.111E+02
   0.611E+02 0.403E+02 -.770E+02   -.760E+02 -.458E+02 0.886E+02   0.121E+02 0.445E+01 -.937E+01
   0.755E+02 0.502E+02 -.744E+02   -.894E+02 -.568E+02 0.881E+02   0.112E+02 0.530E+01 -.111E+02
   0.768E+02 0.475E+02 -.738E+02   -.907E+02 -.542E+02 0.873E+02   0.113E+02 0.543E+01 -.109E+02
   -.189E+02 -.276E+02 -.561E+01   0.187E+02 0.269E+02 0.514E+01   0.212E+00 0.577E+00 0.469E+00
 -----------------------------------------------------------------------------------------------
   0.383E+01 -.919E+00 0.102E+02   0.298E-12 0.105E-11 -.306E-12   -.379E+01 0.105E+01 -.934E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58287      2.55455      4.98845        -0.000371     -0.001059      0.000165
      1.61254     -1.00624     11.85994        -0.000600      0.000564      0.000777
      1.73518     10.31061      4.94736         0.003367     -0.001650     -0.001301
     -0.18942      6.50405     11.88825        -0.001542      0.000506      0.000858
     10.92716      2.63247      4.98476        -0.000031      0.000150      0.000064
      8.94444     -1.00813     11.83934        -0.000568     -0.000735     -0.000474
      9.20566     10.17947      4.97516         0.000801     -0.001283      0.000683
      7.14918      6.51014     11.84889        -0.000254     -0.000305     -0.000207
     -0.00732      1.19868      1.91458        -0.000769      0.000351      0.000058
     -1.96897     -2.42383      8.76384         0.003176      0.001113     -0.000664
     -1.87034      8.75779      1.90674        -0.000308      0.000636      0.000352
     -3.84801      5.09331      8.78215         0.000764      0.001090     -0.000832
      7.17919      1.16980      1.96795        -0.001545     -0.001129      0.001554
      5.27061     -2.36925      8.64986         0.000165      0.000464     -0.000831
      5.45773      8.74581      1.91077        -0.000378     -0.000217     -0.000554
      3.45512      5.07098      8.77200        -0.000222      0.000186      0.000238
      1.86718     -5.26423     12.33401        -0.003498     -0.004131     -0.000688
      2.02809      5.95109      5.47548         0.000462      0.000868     -0.000109
      0.05148      2.30316     12.33803        -0.000185      0.001573      0.001282
     11.23436     -1.60916      5.45981         0.001700     -0.001546     -0.002108
      9.16868     -5.24006     12.33141        -0.000282     -0.000666      0.000479
      9.35884      5.93349      5.45956         0.001048     -0.000582      0.000365
      7.38193      2.27919     12.34604         0.001360     -0.001360      0.000099
     -0.29608      5.45249      1.41839        -0.000354      0.000617      0.000247
     -2.27665      1.82502      8.29030         0.001208      0.000495      0.000086
     -2.12404     12.94577      1.40327        -0.000709     -0.000248     -0.001410
     -4.09699      9.27217      8.30421        -0.000631     -0.000061      0.000373
      7.01371      5.44044      1.43026        -0.001043     -0.000253      0.001240
      5.03284      1.78091      8.31357         0.000438      0.000677      0.000588
      5.23233     12.95865      1.42123        -0.000593     -0.000917     -0.000239
      3.21780      9.34845      8.27716         0.000669     -0.000199     -0.000477
      3.82519      5.41364      1.15004        -0.000191      0.001382     -0.000305
      1.82402      1.75861      8.09139        -0.004519      0.002204     -0.004081
      2.01789     12.91808      1.19275        -0.001611      0.000340      0.002954
      0.00750      9.31353      8.00955        -0.005260      0.000819     -0.006448
     11.15751      5.38929      1.17263        -0.001224      0.000533      0.002797
      9.19595      1.74274      8.06426        -0.003885     -0.003144      0.003402
      9.34799     12.92153      1.15130        -0.000742      0.000927     -0.000126
      7.36316      9.24187      8.06466         0.003495     -0.002275      0.001972
     -0.23093     -1.52208      5.71427         0.005392      0.004302     -0.002430
     -2.28686     -5.15910     12.54353        -0.000377      0.000085     -0.000168
     -2.10241      5.97855      5.70601        -0.007180     -0.000661     -0.003041
     -4.07244      2.34232     12.58136        -0.006647     -0.001701     -0.001992
      7.13426     -1.56402      5.72884        -0.007273     -0.008025     -0.000117
      5.04688     -5.19698     12.60485         0.000464     -0.000905      0.001151
      5.22043      5.99058      5.71923         0.001217     -0.000338      0.001414
      3.24671      2.34173     12.58321         0.001696     -0.002877     -0.005372
      3.76767      2.44920      1.01825         0.000644     -0.012035     -0.004372
      1.76275     -1.20555      8.07503         0.000359      0.002000      0.000902
      1.97722      9.93728      1.07734         0.003231      0.001462     -0.001009
     -0.03520      6.32148      7.95896        -0.000901      0.000914     -0.000113
     11.10673      2.40092      1.08339        -0.007122     -0.000539     -0.005152
      9.23289     -1.24082      7.97307         0.002637     -0.001509      0.000368
      9.29571      9.93233      1.07281         0.011071      0.001634     -0.007047
      7.31362      6.26555      7.95699         0.002228     -0.001843      0.000125
     -0.22610      1.45863      5.81174        -0.000235      0.003007     -0.000041
     -2.22718     -2.18359     12.66432        -0.000596      0.002746     -0.004187
     -2.07952      8.95865      5.78035        -0.004519      0.001333      0.001840
     -4.02645      5.30859     12.69300        -0.001940     -0.000261      0.000922
      7.08854      1.43385      5.82683        -0.000573     -0.001015      0.000535
      5.09792     -2.20933     12.69533         0.002854      0.009346      0.006180
      5.28672      8.97930      5.80371         0.001522     -0.000227      0.000945
      3.28650      5.32939     12.66585        -0.000020     -0.000012      0.001973
      3.60685     -0.16188      2.70842        -0.000309      0.000152     -0.000321
      1.60256     -3.84278      9.63151         0.000101      0.001595     -0.001925
      1.83239      7.32690      2.73980        -0.002445      0.004431      0.003048
     -0.15405      3.71507      9.62468         0.000467      0.003350     -0.002736
     10.96146     -0.20684      2.74735         0.001043     -0.004331      0.000152
      8.98121     -3.85141      9.62170        -0.000101     -0.001819      0.001396
      9.15537      7.31626      2.74144         0.006582     -0.008879     -0.006730
      7.16832      3.65060      9.62506        -0.001036     -0.003607     -0.000547
     -0.09263      4.06659      4.14353         0.000043      0.000456      0.000165
     -2.08010      0.43114     11.00585         0.000136     -0.000606     -0.000219
     -1.90870     11.52807      4.09692         0.002602      0.000753      0.000569
     -3.88249      7.91830     11.02187        -0.002888     -0.000096     -0.001276
      7.21516      4.05689      4.15480         0.000574     -0.000616      0.001682
      5.25317      0.40398     11.03518        -0.000873      0.000787      0.001064
      5.53797     11.58074      4.12188         0.001495      0.000002     -0.000691
      3.43680      7.93761     10.99835        -0.000378      0.000502     -0.000023
     -1.75435     -1.98314      5.83783        -0.001542      0.000093     -0.001311
     -3.80702     -5.62078     12.68261        -0.001026      0.000396     -0.001394
     -3.62882      5.53276      5.84442         0.002152      0.001728     -0.001417
     -5.59897      1.90322     12.72454         0.002774     -0.000966     -0.000339
      5.70107     -2.16257      5.92310         0.007699      0.001166     -0.001038
      3.52656     -5.66198     12.74191        -0.000578      0.000284     -0.000211
      3.69296      5.55982      5.86702        -0.001365      0.000006      0.001824
      1.71876      1.90213     12.71192        -0.000426      0.002418      0.000390
      5.35497      5.85120      1.02563        -0.000462      0.000181      0.001620
      3.36137      2.16264      7.95830         0.003828      0.001700      0.000075
      3.55548     13.33517      1.05814         0.000044     -0.000608      0.001042
      1.54591      9.71759      7.89832         0.000703      0.001226     -0.000925
     12.68368      5.83328      1.03719        -0.000484      0.000433     -0.000471
     10.70750      2.23862      7.91522         0.001414      0.001086      0.000606
     10.86833     13.37190      0.99131         0.000018      0.001475     -0.000522
      8.89055      9.67336      7.92684        -0.001516     -0.000971      0.001198
      3.90570      1.37726      2.20110        -0.002065      0.001748      0.000093
      1.71195     -2.23842      9.33666        -0.001424      0.000590      0.001122
      2.10025      8.88908      2.30932        -0.000591     -0.001987      0.001382
      0.08074      5.29308      9.21705        -0.001340      0.001276     -0.001057
     11.22760      1.36358      2.32873        -0.000285      0.000045      0.001290
      9.31567     -2.29356      9.21203         0.001418     -0.000881      0.000331
      9.41141      8.88269      2.30830        -0.001006     -0.002067      0.003698
      7.44897      5.21183      9.18712         0.000010     -0.001419      0.000975
     -0.33971      2.49850      4.56547        -0.001224      0.001919      0.000505
     -2.35104     -1.13291     11.43211         0.000626     -0.000158      0.001248
     -2.30582      9.97238      4.53479         0.000606      0.004021      0.000270
     -4.17323      6.36343     11.46566        -0.000604      0.000763      0.000332
      6.97284      2.49179      4.59122         0.000319     -0.001108      0.002423
      4.96981     -1.15577     11.46686        -0.002864     -0.002035      0.003410
      5.21408     10.02555      4.56212         0.000723     -0.002801     -0.000283
      3.17120      6.36592     11.41768        -0.001725      0.001143     -0.000123
      5.02811      2.39765      0.06186        -0.001702      0.000243      0.000482
      3.10763     -1.32845      7.29779        -0.001609     -0.000975     -0.000482
      3.23976      9.86630      0.11561        -0.000537      0.002664      0.002016
      1.22848      6.22630      7.00248        -0.000474      0.001488     -0.000574
     12.36086      2.31525      0.11357         0.000878     -0.001772      0.001268
     10.49826     -1.34296      7.01899         0.000909     -0.002175     -0.002395
     10.55252      9.84249      0.11038        -0.003341     -0.001103      0.004322
      8.56777      6.19670      6.98798         0.000852     -0.001376      0.001239
     -1.49994      1.55134      6.75733        -0.001822      0.002036      0.001074
     -3.47517     -2.11004     13.64282        -0.000987      0.001679      0.000011
     -3.31495      8.99378      6.77890         0.001534     -0.000551     -0.000737
     -5.29507      5.34206     13.63954        -0.000753     -0.000755      0.001249
      5.83585      1.54276      6.79185         0.000131     -0.001290      0.000723
      3.84928     -2.12840     13.66958        -0.000256     -0.001354      0.002679
      4.02404      9.06841      6.75781         0.001285     -0.001139     -0.000418
      2.02559      5.41700     13.62576        -0.000724      0.000675     -0.001227
      4.85536     -1.05837      2.12150        -0.000662     -0.000073      0.000318
      2.84390     -4.63966      8.92813         0.000539      0.002223      0.000392
      3.05759      6.46443      2.09457         0.001869     -0.002612     -0.001476
      1.09226      2.88074      8.99373         0.000127      0.001750      0.001827
     12.18659     -1.07038      2.10734        -0.001176      0.000159      0.000084
     10.19755     -4.75799      9.02436        -0.000215     -0.003502      0.003687
     10.38129      6.44134      2.11307        -0.003700      0.000789      0.002265
      8.39373      2.76261      9.01781         0.000831     -0.003116      0.002843
     -1.33515      4.91961      4.76686         0.001660      0.002635     -0.001755
     -3.31557      1.29105     11.62906         0.000555      0.000422     -0.001814
     -3.06700     12.47289      4.76771         0.007622      0.005726      0.003896
     -5.10166      8.82614     11.61212         0.001196     -0.000134     -0.002753
      5.99035      4.93461      4.77870        -0.001527     -0.000892      0.000245
      4.02857      1.29129     11.64919        -0.001802      0.001517      0.002153
      7.99946     -2.49284      4.73209         0.003004      0.000596     -0.000513
      2.21830      8.80155     11.64878        -0.000198      0.001464     -0.000373
      3.63815     -0.05296      4.27528        -0.001476     -0.000695     -0.000105
      1.74891     -3.95066     11.21751         0.000186      0.000678      0.000688
      1.92152      7.26472      4.33403         0.001172     -0.000092     -0.000360
     -0.07355      3.64484     11.22398        -0.000584      0.000547      0.001685
     11.05637     -0.27091      4.34440        -0.000617     -0.000864     -0.000565
      9.03384     -3.89968     11.22332        -0.002926     -0.000490      0.000883
      9.24882      7.26709      4.33853        -0.001124      0.002367      0.000797
      7.25090      3.61012     11.22391        -0.000733     -0.000795      0.002140
     -0.17278      4.12304      2.54406         0.000833      0.001641     -0.005318
     -2.15718      0.49110      9.40955         0.001958      0.000909      0.000096
     -2.09728     11.59266      2.49726        -0.000975      0.001140      0.000431
     -3.96046      7.93692      9.42281         0.000964     -0.001374      0.001863
      7.11801      4.10853      2.55580        -0.001178     -0.000108      0.001639
      5.18717      0.46113      9.44082        -0.001017     -0.000277      0.001443
      5.43632     11.61363      2.51913         0.000901     -0.001856     -0.000912
      3.34206      8.00973      9.40320         0.000342      0.000005     -0.001056
      3.65471      3.90947      1.72917        -0.001204      0.001078      0.001839
      1.57616      0.28900      8.73117         0.001475      0.000280     -0.000056
      1.86099     11.40437      1.76421        -0.002292      0.000939     -0.000023
     -0.16894      7.80598      8.61146        -0.000295      0.001518     -0.000783
     11.00265      3.87951      1.75829         0.000339     -0.000118     -0.000787
      9.12920      0.23326      8.66272         0.003662     -0.001841     -0.001842
      9.19294     11.41249      1.73690        -0.000991      0.000394     -0.001584
      7.20590      7.73152      8.65138         0.001415     -0.001479      0.000204
     -0.11173     -0.00794      5.12479        -0.000730      0.002207      0.002068
     -2.13824     -3.64822     11.95827         0.000342     -0.000174     -0.003495
     -1.94281      7.47832      5.10832         0.000868      0.002990     -0.002235
     -3.89680      3.84547     11.98816         0.000583     -0.000281      0.000843
      7.19230     -0.03211      5.14739         0.000430     -0.000485      0.000964
      5.19484     -3.68673     12.02435        -0.002063     -0.002945     -0.000772
      5.38641      7.49762      5.13050         0.000712     -0.002053     -0.000890
      3.39972      3.85039     11.99530        -0.000200      0.000484     -0.000444
      1.30453      4.54375      4.74344         0.000999      0.000795     -0.001622
     -0.67932      0.89949     11.60751        -0.000622      0.001209      0.000043
     -0.46062     11.84821      4.59792         0.006485     -0.001130     -0.004876
     -2.47054      8.35809     11.62141         0.001647      0.003665     -0.002001
      8.62819      4.53067      4.72673        -0.000894     -0.000179      0.000038
      6.66400      0.85967     11.62963        -0.001648     -0.002064     -0.000132
      6.96833     11.99668      4.70388         0.002590     -0.002021     -0.001879
      4.84851      8.38963     11.59067        -0.001023     -0.000465      0.000109
      2.22308     -0.66854      2.07334         0.000723      0.001601     -0.000828
      0.20742     -4.36127      9.05342         0.001953      0.000086      0.001618
      0.42316      6.86278      2.14903        -0.000557      0.000421     -0.000011
     -1.55167      3.23095      9.02693        -0.000185      0.001186      0.000914
      9.55356     -0.66558      2.15309        -0.000546     -0.000403      0.000069
      7.57385     -4.29218      9.01307        -0.000439     -0.000952     -0.000671
      7.74445      6.84666      2.16315        -0.002185      0.001750      0.000337
      5.75506      3.19950      9.04210         0.000788     -0.000302      0.000720
      1.15503      1.77906      6.60461         0.003343      0.003166      0.004663
     -0.82214     -1.87091     13.42386         0.000029      0.000687      0.000691
     -0.67771      9.30096      6.53083         0.002166     -0.000147      0.001819
     -2.63032      5.62995     13.46315        -0.000052      0.000934     -0.000113
      8.49518      1.74302      6.59504         0.000406     -0.000871      0.001071
      6.50506     -1.89858     13.45283        -0.001674     -0.000687     -0.001770
      6.68159      9.26797      6.58865        -0.000793     -0.000406     -0.000068
      4.68140      5.64392     13.43637        -0.001172      0.000895     -0.000636
      2.36007      2.15108      0.26056        -0.000476      0.001569      0.000713
      0.41356     -1.51312      7.20398        -0.002523      0.001324     -0.000863
      0.58438      9.61987      0.29897         0.001163     -0.001643      0.000035
     -1.42344      5.96827      7.18650         0.000659      0.002643     -0.000337
      9.70616      2.08490      0.32175         0.000378     -0.000802     -0.000827
      7.86006     -1.52131      7.18891         0.002228     -0.002741      0.000072
      7.89349      9.62407      0.30620        -0.001093     -0.000212      0.000223
      5.91034      5.96093      7.19588         0.000830      0.000558      0.000071
      3.84909     -1.56474      5.49500         0.000118     -0.001349     -0.000626
 -----------------------------------------------------------------------------------
    total drift:                                0.053586      0.014545      0.034815


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49942110 eV

  energy  without entropy=    -2093.49942110  energy(sigma->0) =    -2093.49942110

 d Force = 0.2872919E-04[ 0.153E-04, 0.422E-04]  d Energy = 0.2729629E-04 0.143E-05
 d Force =-0.4047650E-01[-0.405E-01,-0.405E-01]  d Ewald  =-0.4047606E-01-0.442E-06


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


    POTLOK:  cpu time      2.8668: real time      2.8760


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.128E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2777
 eigenvalue spectrum of G is  0.5808  0.2153  0.0371


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


    WAVPRE:  cpu time      0.0202: real time      0.0898
    FEWALD:  cpu time      0.0124: real time      0.0125

 real space projection operators:
  total allocation   :      20738.42 KBytes
  max/ min on nodes  :       1243.71        469.29

    ORTHCH:  cpu time      0.5797: real time      0.5825
    POTLOK:  cpu time      2.8834: real time      2.8926
    EDDIAG:  cpu time    271.2878: real time    272.4729
    CHARGE:  cpu time      0.1681: real time      0.1688
 writing wavefunctions
     LOOP+:  cpu time   5232.4288: real time   5264.4276


--------------------------------------- Ionic step       14  -------------------------------------------




--------------------------------------- Iteration     14(   1)  ---------------------------------------


    POTLOK:  cpu time      4.4809: real time      4.4984
    SETDIJ:  cpu time      2.9582: real time      2.9697
    TRIAL :  cpu time    285.9104: real time    287.4628
    CORREC:  cpu time    279.7887: real time    281.2672
    CHARGE:  cpu time      0.1687: real time      0.1695
    --------------------------------------------
      LOOP:  cpu time    573.3197: real time    576.3806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8914455E-04  (-0.8525815E-04)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298579 magnetization       2.8714883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81217245
  -Hartree energ DENC   =    -27092.40605742
  -exchange      EXHF   =      4808.53019913
  -V(xc)+E(xc)   XCENC  =      1971.02036056
  PAW double counting   =    319220.99478101  -318343.38261196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22154937
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49933141 eV

  energy without entropy =    -2093.49933141  energy(sigma->0) =    -2093.49933141
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1828: real time      0.1836
    SETDIJ:  cpu time      2.6809: real time      2.6899
    TRIAL :  cpu time    278.3670: real time    279.6534
    CORREC:  cpu time    290.1703: real time    291.6178
    CHARGE:  cpu time      0.1689: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time    571.5707: real time    574.3222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8524183E-04  (-0.1603364E-04)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298866 magnetization       2.8715004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81217245
  -Hartree energ DENC   =    -27092.40295546
  -exchange      EXHF   =      4808.52977119
  -V(xc)+E(xc)   XCENC  =      1971.02018023
  PAW double counting   =    319221.12958216  -318343.51712152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22441989
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49941665 eV

  energy without entropy =    -2093.49941665  energy(sigma->0) =    -2093.49941665
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1827: real time      0.1835
    SETDIJ:  cpu time      2.6896: real time      2.6982
    TRIAL :  cpu time    278.8076: real time    280.1879
    CORREC:  cpu time    279.1356: real time    280.4105
    CHARGE:  cpu time      0.1686: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time    560.9851: real time    563.6575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1603438E-04  (-0.3311247E-05)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298880 magnetization       2.8714969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81217245
  -Hartree energ DENC   =    -27092.40689354
  -exchange      EXHF   =      4808.53032433
  -V(xc)+E(xc)   XCENC  =      1971.02041113
  PAW double counting   =    319221.63371698  -318344.02157303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22096519
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49943269 eV

  energy without entropy =    -2093.49943269  energy(sigma->0) =    -2093.49943269
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1827: real time      0.1836
    SETDIJ:  cpu time      2.6837: real time      2.6945
    TRIAL :  cpu time    287.2956: real time    288.7603
    CORREC:  cpu time    315.7999: real time    326.6159
    CHARGE:  cpu time      0.1663: real time      0.1671
    --------------------------------------------
      LOOP:  cpu time    606.1292: real time    618.4303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3308121E-05  (-0.9008297E-06)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298838 magnetization       2.8714938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81217245
  -Hartree energ DENC   =    -27092.40459108
  -exchange      EXHF   =      4808.53025738
  -V(xc)+E(xc)   XCENC  =      1971.02037057
  PAW double counting   =    319221.78886235  -318344.17667163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22321022
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49943599 eV

  energy without entropy =    -2093.49943599  energy(sigma->0) =    -2093.49943599
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1827: real time      0.1835
    SETDIJ:  cpu time      2.6809: real time      2.6894
    TRIAL :  cpu time    276.8712: real time    278.0269
    CORREC:  cpu time    277.2796: real time    278.5839
    EDDIAG:  cpu time    274.4280: real time    275.6661
    CHARGE:  cpu time      0.1693: real time      0.1700
    --------------------------------------------
      LOOP:  cpu time    831.6127: real time    835.3328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9000178E-06  (-0.2851883E-06)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298863 magnetization       2.8714928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81217245
  -Hartree energ DENC   =    -27092.40460808
  -exchange      EXHF   =      4808.53030845
  -V(xc)+E(xc)   XCENC  =      1971.02036752
  PAW double counting   =    319221.77692654  -318344.16464678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22328265
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49943689 eV

  energy without entropy =    -2093.49943689  energy(sigma->0) =    -2093.49943689
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9580


 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  -5.0353       2  -5.2474       3  -4.7001       4  -5.3183       5  -5.3597
       6  -5.3620       7  -5.2081       8  -5.3656       9  -5.3321      10  -5.2383
      11  -5.2826      12  -5.3391      13  -5.3470      14  -4.7271      15  -5.3490
      16  -5.3457      17 -70.7503      18 -70.8658      19 -70.9339      20 -70.8034
      21 -70.9006      22 -70.9069      23 -70.9035      24 -70.9336      25 -70.9016
      26 -70.7006      27 -70.8039      28 -70.9160      29 -70.8034      30 -70.9159
      31 -70.8559      32 -82.1246      33 -82.0205      34 -82.0558      35 -82.0581
      36 -82.1780      37 -82.1283      38 -82.1187      39 -82.0800      40 -81.8728
      41 -82.1348      42 -82.1109      43 -82.1402      44 -81.3983      45 -82.1362
      46 -82.1305      47 -82.1698      48 -81.9125      49 -81.4325      50 -82.1040
      51 -82.1249      52 -82.1560      53 -81.9498      54 -82.1447      55 -82.1404
      56 -82.0492      57 -82.1683      58 -81.9822      59 -82.0957      60 -82.0044
      61 -82.1183      62 -82.0704      63 -82.1627      64 -81.1456      65 -81.6018
      66 -81.7558      67 -81.8026      68 -81.7870      69 -81.7444      70 -81.8290
      71 -81.8026      72 -81.7684      73 -81.7889      74 -81.0915      75 -81.8098
      76 -81.7897      77 -81.7669      78 -81.6447      79 -81.7985      80 -63.3477
      81 -63.5730      82 -63.5661      83 -63.5846      84 -62.2059      85 -63.5664
      86 -63.5314      87 -63.5936      88 -63.5806      89 -63.4622      90 -63.5321
      91 -63.4114      92 -63.5946      93 -63.5656      94 -63.4967      95 -63.4997
      96 -64.0252      97 -64.0630      98 -64.3406      99 -64.3941     100 -64.3949
     101 -64.3115     102 -64.4092     103 -64.4175     104 -64.3406     105 -64.3995
     106 -64.0837     107 -64.3975     108 -64.3276     109 -64.3541     110 -64.3130
     111 -64.4160     112 -63.3668     113 -62.2034     114 -63.4776     115 -63.4521
     116 -63.4989     117 -63.3855     118 -63.4751     119 -63.4990     120 -63.4370
     121 -63.5144     122 -63.3742     123 -63.3873     124 -63.3406     125 -63.4618
     126 -63.3621     127 -63.4971     128 -64.0163     129 -64.1513     130 -64.2685
     131 -64.2314     132 -64.2627     133 -64.2231     134 -64.3155     135 -64.2903
     136 -64.2716     137 -64.2845     138 -63.9282     139 -64.3079     140 -64.2647
     141 -64.2894     142 -63.9223     143 -64.2737     144 -62.0238     145 -63.0982
     146 -63.1735     147 -63.2917     148 -63.2297     149 -63.2199     150 -63.2663
     151 -63.2718     152 -63.2591     153 -63.2432     154 -62.9261     155 -63.2510
     156 -63.2473     157 -63.1583     158 -63.1971     159 -63.2185     160 -64.2097
     161 -64.0133     162 -64.2058     163 -64.2036     164 -64.3115     165 -64.2264
     166 -64.2647     167 -64.2692     168 -64.1225     169 -64.2962     170 -64.1968
     171 -64.2777     172 -63.9660     173 -64.2521     174 -64.2478     175 -64.3190
     176 -63.1976     177 -63.2536     178 -61.9108     179 -63.2647     180 -63.2448
     181 -63.2457     182 -63.1390     183 -63.2511     184 -62.9652     185 -63.1401
     186 -63.2339     187 -63.2660     188 -63.2246     189 -63.1558     190 -63.2622
     191 -63.2046     192 -64.2571     193 -64.3882     194 -64.1957     195 -64.3263
     196 -64.3081     197 -64.3674     198 -64.2926     199 -64.3724     200 -64.3092
     201 -64.0538     202 -64.3633     203 -64.3401     204 -64.3563     205 -63.9963
     206 -64.3785     207 -64.3638     208 -36.5494



 E-fermi :   2.3206     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2956549718

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7819      1.00000
      3     -23.7382      1.00000
      4     -23.6813      1.00000
      5     -23.6708      1.00000
      6     -23.6445      1.00000
      7     -23.5524      1.00000
      8     -23.5018      1.00000
      9     -23.4012      1.00000
     10     -23.3692      1.00000
     11     -23.3397      1.00000
     12     -23.3124      1.00000
     13     -23.2930      1.00000
     14     -23.2598      1.00000
     15     -23.2327      1.00000
     16     -23.2152      1.00000
     17     -23.1044      1.00000
     18     -23.0722      1.00000
     19     -23.0507      1.00000
     20     -23.0371      1.00000
     21     -23.0274      1.00000
     22     -23.0090      1.00000
     23     -23.0004      1.00000
     24     -22.9739      1.00000
     25     -22.9215      1.00000
     26     -22.8887      1.00000
     27     -22.8766      1.00000
     28     -22.8697      1.00000
     29     -22.6588      1.00000
     30     -22.6076      1.00000
     31     -22.5789      1.00000
     32     -22.5185      1.00000
     33     -22.4803      1.00000
     34     -22.4267      1.00000
     35     -22.4091      1.00000
     36     -22.3729      1.00000
     37     -22.3613      1.00000
     38     -22.3302      1.00000
     39     -22.3050      1.00000
     40     -22.2954      1.00000
     41     -22.2832      1.00000
     42     -22.2714      1.00000
     43     -22.2316      1.00000
     44     -22.1957      1.00000
     45     -21.9340      1.00000
     46     -21.9299      1.00000
     47     -21.9293      1.00000
     48     -21.9192      1.00000
     49     -21.9131      1.00000
     50     -21.9120      1.00000
     51     -21.8964      1.00000
     52     -21.8948      1.00000
     53     -21.8928      1.00000
     54     -21.8925      1.00000
     55     -21.8727      1.00000
     56     -21.8707      1.00000
     57     -21.8509      1.00000
     58     -21.8178      1.00000
     59     -21.7750      1.00000
     60     -21.7593      1.00000
     61     -21.7384      1.00000
     62     -21.7258      1.00000
     63     -21.7074      1.00000
     64     -21.6899      1.00000
     65     -21.6301      1.00000
     66     -21.5863      1.00000
     67     -21.5685      1.00000
     68     -21.5602      1.00000
     69     -21.5441      1.00000
     70     -21.4862      1.00000
     71     -21.4712      1.00000
     72     -21.4649      1.00000
     73     -21.4550      1.00000
     74     -21.4422      1.00000
     75     -21.4312      1.00000
     76     -21.4108      1.00000
     77     -21.3843      1.00000
     78     -21.3699      1.00000
     79     -21.3497      1.00000
     80     -21.3060      1.00000
     81     -21.2556      1.00000
     82     -21.2172      1.00000
     83     -21.1930      1.00000
     84     -21.1628      1.00000
     85     -21.1429      1.00000
     86     -21.1389      1.00000
     87     -21.1304      1.00000
     88     -21.1085      1.00000
     89     -21.1042      1.00000
     90     -21.0945      1.00000
     91     -21.0875      1.00000
     92     -21.0767      1.00000
     93     -21.0705      1.00000
     94     -21.0578      1.00000
     95     -21.0493      1.00000
     96     -21.0451      1.00000
     97     -21.0377      1.00000
     98     -21.0262      1.00000
     99     -21.0203      1.00000
    100     -21.0162      1.00000
    101     -21.0078      1.00000
    102     -20.9859      1.00000
    103     -20.9818      1.00000
    104     -20.9801      1.00000
    105     -20.9611      1.00000
    106     -20.9536      1.00000
    107     -20.9355      1.00000
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 Fermi energy:         2.3206035520

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7818      1.00000
      3     -23.7381      1.00000
      4     -23.6810      1.00000
      5     -23.6708      1.00000
      6     -23.6445      1.00000
      7     -23.5519      1.00000
      8     -23.5011      1.00000
      9     -23.4012      1.00000
     10     -23.3692      1.00000
     11     -23.3397      1.00000
     12     -23.3121      1.00000
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    601       9.1593      0.00000
    602       9.1702      0.00000
    603       9.2011      0.00000
    604       9.2304      0.00000
    605       9.2419      0.00000
    606       9.2532      0.00000
    607       9.2710      0.00000
    608       9.2888      0.00000
    609       9.2972      0.00000
    610       9.3306      0.00000
    611       9.3423      0.00000
    612       9.3584      0.00000
    613       9.3916      0.00000
    614       9.4142      0.00000
    615       9.4230      0.00000
    616       9.4372      0.00000
    617       9.4653      0.00000
    618       9.4791      0.00000
    619       9.4962      0.00000
    620       9.5133      0.00000
    621       9.5609      0.00000
    622       9.5879      0.00000
    623       9.6156      0.00000
    624       9.6295      0.00000
    625       9.6511      0.00000
    626       9.6684      0.00000
    627       9.6758      0.00000
    628       9.6993      0.00000
    629       9.7143      0.00000
    630       9.7370      0.00000
    631       9.7408      0.00000
    632       9.7516      0.00000
    633       9.7642      0.00000
    634       9.7787      0.00000
    635       9.7869      0.00000
    636       9.8036      0.00000
    637       9.8437      0.00000
    638       9.8681      0.00000
    639       9.8809      0.00000
    640       9.9043      0.00000
    641       9.9104      0.00000
    642       9.9482      0.00000
    643       9.9584      0.00000
    644       9.9879      0.00000
    645      10.0193      0.00000
    646      10.0365      0.00000
    647      10.0746      0.00000
    648      10.0811      0.00000
    649      10.1172      0.00000
    650      10.1544      0.00000
    651      10.1774      0.00000
    652      10.1866      0.00000
    653      10.1955      0.00000
    654      10.2073      0.00000
    655      10.2297      0.00000
    656      10.2572      0.00000
    657      10.2924      0.00000
    658      10.2996      0.00000
    659      10.3091      0.00000
    660      10.3165      0.00000
    661      10.3316      0.00000
    662      10.3556      0.00000
    663      10.3758      0.00000
    664      10.3859      0.00000
    665      10.4224      0.00000
    666      10.4535      0.00000
    667      10.4621      0.00000
    668      10.4802      0.00000
    669      10.5124      0.00000
    670      10.5170      0.00000
    671      10.5413      0.00000
    672      10.5459      0.00000
    673      10.5683      0.00000
    674      10.5816      0.00000
    675      10.6021      0.00000
    676      10.6203      0.00000
    677      10.6260      0.00000
    678      10.6570      0.00000
    679      10.6865      0.00000
    680      10.7037      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.213  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.213  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.079
  0.182   2.592  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.079  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.054   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.041   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.029   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.698   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.208
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.264
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.749   0.000   5.306
  138        1.556   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.285
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.294
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.293
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001
   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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.631   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    541.0616: real time    548.9396
    FORNL :  cpu time      2.0700: real time      2.0784
    STRESS:  cpu time      6.5799: real time      6.6984
    FORCOR:  cpu time      3.6583: real time      3.6720
    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  -14574.73710-13305.12984-14593.60714   298.81337  -194.44329   907.42689
  Hartree  8665.85521  9790.56667  8635.98388   186.76891  -162.88372   714.33149
  E(xc)   -3265.50718 -3261.20155 -3264.09473    -1.15392    -0.13432     0.29110
  Local   -9926.79849-12301.71107 -9852.46745  -484.51209   363.55842 -1618.36996
  n-local  -524.27997  -580.49530  -546.45670    15.00510     1.00755    -2.25951
  augment   648.52096   655.88321   648.77761    -3.30778     0.35193    -1.09348
  Kinetic 19640.42112 19656.61886 19643.69928    -6.94478     3.32263    -1.88715
  Fock    -3096.99354 -3093.44646 -3094.36311    -1.12882    -1.44939     1.21500
  -------------------------------------------------------------------------------------
  Total     -36.29863   -41.69509   -25.30797     3.53997     9.32981    -0.34564
  in kB     -19.18893   -22.04172   -13.37882     1.87137     4.93212    -0.18272
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.118E+01 -.446E+02 0.292E+02   -.145E+01 0.429E+02 -.289E+02   0.203E+00 0.123E+01 -.210E+00
   -.363E+01 -.748E+01 0.955E+01   0.327E+01 0.706E+01 -.949E+01   0.272E+00 0.312E+00 -.446E-01
   -.295E+02 0.479E+02 0.331E+02   0.283E+02 -.463E+02 -.324E+02   0.956E+00 -.117E+01 -.506E+00
   0.117E+01 -.113E+02 0.297E+02   -.147E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.797E+01 -.750E+01 0.341E+02   -.819E+01 0.721E+01 -.335E+02   0.159E+00 0.218E+00 -.433E+00
   0.966E+01 -.279E+01 0.210E+02   -.996E+01 0.248E+01 -.206E+02   0.222E+00 0.232E+00 -.292E+00
   0.187E+02 0.334E+01 0.225E+02   -.189E+02 -.337E+01 -.221E+02   0.144E+00 0.276E-01 -.302E+00
   0.833E+01 -.710E+01 0.298E+02   -.862E+01 0.682E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.684E+01 -.486E+01 -.216E+02   -.635E+01 0.487E+01 0.212E+02   -.364E+00 -.883E-02 0.305E+00
   0.787E+01 0.114E+02 -.311E+02   -.747E+01 -.111E+02 0.304E+02   -.286E+00 -.208E+00 0.527E+00
   -.838E+01 0.210E+02 -.187E+02   0.856E+01 -.204E+02 0.184E+02   -.134E+00 -.439E+00 0.248E+00
   -.433E+00 0.671E+01 -.274E+02   0.781E+00 -.640E+01 0.268E+02   -.257E+00 -.228E+00 0.430E+00
   -.187E+02 -.685E+01 -.169E+02   0.188E+02 0.696E+01 0.166E+02   -.754E-01 -.789E-01 0.177E+00
   -.249E+02 0.205E+02 -.788E+02   0.244E+02 -.197E+02 0.767E+02   0.371E+00 -.557E+00 0.151E+01
   -.266E+01 0.120E+02 -.280E+02   0.295E+01 -.116E+02 0.276E+02   -.216E+00 -.302E+00 0.316E+00
   -.811E+01 -.267E+01 -.252E+02   0.836E+01 0.282E+01 0.246E+02   -.180E+00 -.116E+00 0.421E+00
   -.181E+02 -.734E+00 -.588E+01   0.170E+02 0.107E+01 0.513E+01   0.124E+01 -.344E+00 0.781E+00
   -.135E+02 -.776E+01 -.589E+01   0.128E+02 0.707E+01 0.484E+01   0.721E+00 0.745E+00 0.110E+01
   -.127E+02 -.771E+01 -.675E+01   0.119E+02 0.696E+01 0.606E+01   0.855E+00 0.824E+00 0.716E+00
   -.764E+01 -.885E+01 -.387E+01   0.759E+01 0.798E+01 0.335E+01   0.363E-01 0.944E+00 0.536E+00
   -.982E+01 -.680E+01 -.849E+01   0.918E+01 0.626E+01 0.753E+01   0.674E+00 0.594E+00 0.996E+00
   -.102E+02 -.561E+01 -.411E+01   0.944E+01 0.488E+01 0.333E+01   0.767E+00 0.792E+00 0.808E+00
   -.120E+02 -.588E+01 -.431E+01   0.112E+02 0.521E+01 0.363E+01   0.865E+00 0.725E+00 0.705E+00
   0.128E+02 0.840E+01 0.575E+01   -.120E+02 -.767E+01 -.484E+01   -.785E+00 -.792E+00 -.953E+00
   0.128E+02 0.478E+01 0.637E+01   -.120E+02 -.419E+01 -.567E+01   -.820E+00 -.645E+00 -.727E+00
   0.121E+02 0.451E+01 0.621E+01   -.113E+02 -.403E+01 -.536E+01   -.863E+00 -.532E+00 -.874E+00
   0.128E+02 0.924E+01 0.546E+01   -.119E+02 -.839E+01 -.475E+01   -.871E+00 -.919E+00 -.741E+00
   0.121E+02 0.835E+01 0.358E+01   -.113E+02 -.768E+01 -.294E+01   -.914E+00 -.728E+00 -.666E+00
   0.105E+02 0.276E+01 0.436E+01   -.971E+01 -.220E+01 -.364E+01   -.860E+00 -.619E+00 -.749E+00
   0.142E+02 0.633E+01 0.656E+01   -.132E+02 -.569E+01 -.575E+01   -.991E+00 -.695E+00 -.834E+00
   0.130E+02 0.764E+01 0.337E+01   -.122E+02 -.711E+01 -.278E+01   -.868E+00 -.582E+00 -.608E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.143E+02 0.204E+02   -.200E+01 0.155E+00 0.138E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.201E+01 0.227E+00 0.303E+00
   -.223E+02 -.123E+02 -.143E+02   0.240E+02 0.127E+02 0.143E+02   -.170E+01 -.445E+00 0.451E-01
   -.218E+02 -.796E+01 -.231E+02   0.241E+02 0.814E+01 0.225E+02   -.227E+01 -.177E+00 0.611E+00
   -.189E+02 -.999E+01 -.184E+02   0.210E+02 0.102E+02 0.177E+02   -.206E+01 -.234E+00 0.734E+00
   -.152E+02 -.139E+02 -.161E+02   0.173E+02 0.141E+02 0.155E+02   -.212E+01 -.184E+00 0.614E+00
   -.171E+02 -.138E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.437E+00 0.555E+00
   -.156E+02 -.109E+02 -.169E+02   0.178E+02 0.113E+02 0.163E+02   -.216E+01 -.378E+00 0.612E+00
   0.192E+02 0.905E+01 0.201E+02   -.213E+02 -.983E+01 -.196E+02   0.211E+01 0.776E+00 -.584E+00
   0.222E+02 0.125E+02 0.195E+02   -.242E+02 -.128E+02 -.184E+02   0.190E+01 0.258E+00 -.114E+01
   0.173E+02 0.152E+02 0.197E+02   -.194E+02 -.152E+02 -.192E+02   0.202E+01 -.530E-01 -.446E+00
   0.199E+02 0.132E+02 0.172E+02   -.219E+02 -.135E+02 -.168E+02   0.193E+01 0.268E+00 -.411E+00
   0.420E+00 0.389E+01 0.216E+02   -.639E+01 -.674E+01 -.200E+02   0.587E+01 0.283E+01 -.158E+01
   0.192E+02 0.103E+02 0.168E+02   -.212E+02 -.106E+02 -.163E+02   0.201E+01 0.285E+00 -.486E+00
   0.207E+02 0.120E+02 0.203E+02   -.229E+02 -.122E+02 -.196E+02   0.217E+01 0.268E+00 -.617E+00
   0.184E+02 0.120E+02 0.171E+02   -.205E+02 -.124E+02 -.166E+02   0.205E+01 0.337E+00 -.592E+00
   -.704E+01 0.221E+01 -.222E+02   0.972E+01 -.326E+01 0.207E+02   -.265E+01 0.105E+01 0.148E+01
   0.618E+01 0.330E+01 -.331E+02   0.499E+00 -.419E+01 0.290E+02   -.658E+01 0.890E+00 0.408E+01
   -.108E+02 0.122E+02 -.239E+02   0.130E+02 -.119E+02 0.217E+02   -.223E+01 -.281E+00 0.225E+01
   -.121E+02 0.667E+01 -.265E+02   0.143E+02 -.650E+01 0.238E+02   -.218E+01 -.174E+00 0.265E+01
   -.845E+01 0.748E+01 -.255E+02   0.106E+02 -.745E+01 0.228E+02   -.210E+01 -.273E-01 0.260E+01
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   0.756E+02 0.464E+02 -.647E+02   -.880E+02 -.522E+02 0.773E+02   0.100E+02 0.474E+01 -.102E+02
   0.717E+02 0.533E+02 -.729E+02   -.852E+02 -.601E+02 0.864E+02   0.110E+02 0.555E+01 -.109E+02
   0.692E+02 0.503E+02 -.726E+02   -.828E+02 -.575E+02 0.861E+02   0.110E+02 0.585E+01 -.110E+02
   0.767E+02 0.460E+02 -.770E+02   -.907E+02 -.528E+02 0.908E+02   0.113E+02 0.555E+01 -.111E+02
   0.611E+02 0.403E+02 -.770E+02   -.760E+02 -.458E+02 0.885E+02   0.121E+02 0.445E+01 -.937E+01
   0.755E+02 0.502E+02 -.744E+02   -.894E+02 -.568E+02 0.881E+02   0.112E+02 0.530E+01 -.111E+02
   0.768E+02 0.475E+02 -.738E+02   -.907E+02 -.542E+02 0.873E+02   0.113E+02 0.543E+01 -.109E+02
   -.189E+02 -.276E+02 -.563E+01   0.187E+02 0.269E+02 0.515E+01   0.213E+00 0.577E+00 0.470E+00
 -----------------------------------------------------------------------------------------------
   0.380E+01 -.918E+00 0.101E+02   -.689E-12 -.707E-12 -.581E-12   -.377E+01 0.108E+01 -.925E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58287      2.55454      4.98845        -0.000258     -0.001016     -0.000112
      1.61254     -1.00623     11.85995        -0.000778      0.000404      0.000805
      1.73522     10.31059      4.94734         0.003953     -0.002063     -0.001765
     -0.18943      6.50406     11.88826        -0.001593      0.000295      0.000694
     10.92716      2.63248      4.98476        -0.000137     -0.000235     -0.000197
      8.94443     -1.00814     11.83933        -0.000425     -0.001118     -0.000671
      9.20567     10.17946      4.97517         0.000600     -0.001855      0.000184
      7.14917      6.51013     11.84889        -0.000375     -0.000333     -0.000601
     -0.00733      1.19868      1.91458        -0.000841      0.000341     -0.000345
     -1.96893     -2.42381      8.76383         0.003506      0.001084     -0.000977
     -1.87034      8.75780      1.90674        -0.000014      0.000576      0.000427
     -3.84800      5.09332      8.78214         0.001016      0.001002     -0.000952
      7.17918      1.16979      1.96796        -0.001589     -0.001414      0.001405
      5.27061     -2.36925      8.64985         0.000280      0.000021     -0.001017
      5.45773      8.74580      1.91077        -0.000190     -0.000431     -0.000773
      3.45512      5.07098      8.77200        -0.000279      0.000126      0.000027
      1.86714     -5.26427     12.33400         0.001032      0.000500      0.001782
      2.02809      5.95110      5.47548         0.000463      0.000530     -0.000047
      0.05148      2.30317     12.33804        -0.000817      0.001019      0.000243
     11.23438     -1.60918      5.45979         0.001284     -0.001695     -0.002211
      9.16868     -5.24007     12.33141        -0.000688     -0.000865      0.000208
      9.35886      5.93348      5.45956         0.000145      0.000005     -0.000377
      7.38195      2.27918     12.34604         0.000747     -0.001618      0.000377
     -0.29608      5.45250      1.41839         0.000157      0.000767     -0.000518
     -2.27664      1.82502      8.29030         0.000649      0.000634      0.000597
     -2.12405     12.94577      1.40325        -0.000716      0.000025     -0.000856
     -4.09700      9.27217      8.30421        -0.000315     -0.000229      0.000566
      7.01370      5.44044      1.43027        -0.001494     -0.000156      0.001469
      5.03284      1.78092      8.31358         0.000544      0.000203      0.000101
      5.23232     12.95864      1.42123        -0.000356     -0.001160     -0.000390
      3.21781      9.34845      8.27716         0.000270     -0.000527     -0.000969
      3.82519      5.41366      1.15003        -0.000046     -0.000888     -0.000204
      1.82398      1.75863      8.09137        -0.000595      0.002634     -0.001703
      2.01787     12.91809      1.19279        -0.000504      0.000118      0.001085
      0.00745      9.31355      8.00949         0.001916      0.001477      0.001855
     11.15750      5.38930      1.17267        -0.000646      0.000007      0.001145
      9.19592      1.74270      8.06429         0.004432     -0.001820     -0.001141
      9.34798     12.92154      1.15130        -0.000848      0.000405     -0.000595
      7.36318      9.24184      8.06468        -0.001489     -0.001606      0.000026
     -0.23088     -1.52203      5.71424         0.000107      0.002673      0.001504
     -2.28686     -5.15909     12.54352        -0.000141      0.000172     -0.000939
     -2.10248      5.97854      5.70598         0.002531      0.002643     -0.000569
     -4.07251      2.34230     12.58134         0.004552     -0.000341      0.000914
      7.13419     -1.56410      5.72883         0.006802      0.001360     -0.001326
      5.04688     -5.19699     12.60486        -0.000789     -0.000697     -0.000322
      5.22044      5.99058      5.71924         0.000540     -0.000563      0.000956
      3.24673      2.34169     12.58315         0.000452      0.001034      0.002758
      3.76767      2.44909      1.01820        -0.000801      0.001990      0.000412
      1.76276     -1.20552      8.07504        -0.001388      0.000878      0.000601
      1.97724      9.93729      1.07734         0.001904      0.001146     -0.000644
     -0.03521      6.32149      7.95896        -0.000464      0.001428     -0.000709
     11.10665      2.40092      1.08334         0.002813     -0.000721      0.001876
      9.23292     -1.24084      7.97308         0.002380     -0.002608     -0.001379
      9.29580      9.93235      1.07276        -0.005198     -0.001327      0.003452
      7.31365      6.26553      7.95699         0.001027     -0.001822      0.000377
     -0.22610      1.45866      5.81173         0.000044      0.003137      0.001399
     -2.22719     -2.18356     12.66429        -0.000025      0.000112      0.001799
     -2.07955      8.95866      5.78036        -0.002763      0.001558      0.000775
     -4.02647      5.30859     12.69301        -0.000819     -0.000248      0.000369
      7.08854      1.43384      5.82684        -0.000142     -0.001973      0.000275
      5.09793     -2.20926     12.69537        -0.005283      0.001843      0.000169
      5.28674      8.97930      5.80372         0.001296     -0.000982     -0.000019
      3.28650      5.32939     12.66587        -0.001951      0.000351     -0.002433
      3.60684     -0.16188      2.70842        -0.000216      0.000363     -0.000292
      1.60256     -3.84276      9.63149         0.000883      0.001140     -0.000382
      1.83236      7.32695      2.73983         0.000170     -0.001037     -0.002227
     -0.15405      3.71510      9.62465        -0.001010     -0.001418      0.002129
     10.96148     -0.20689      2.74735        -0.001022      0.000175     -0.000524
      8.98121     -3.85143      9.62171        -0.000336     -0.001919      0.000504
      9.15545      7.31616      2.74136        -0.002922      0.002729      0.002649
      7.16831      3.65056      9.62505         0.001032     -0.000201      0.002046
     -0.09263      4.06659      4.14353         0.000706      0.001573     -0.002343
     -2.08010      0.43114     11.00585         0.000582     -0.000169     -0.000418
     -1.90867     11.52807      4.09692         0.003136      0.001603      0.000218
     -3.88250      7.91830     11.02186        -0.001693     -0.000003     -0.000754
      7.21517      4.05688      4.15482        -0.000697     -0.001000      0.001100
      5.25316      0.40399     11.03519        -0.002156     -0.000303      0.000772
      5.53799     11.58074      4.12187         0.001728     -0.001337     -0.000898
      3.43679      7.93761     10.99835        -0.000796      0.000159     -0.000718
     -1.75436     -1.98314      5.83782         0.001376      0.000441     -0.002075
     -3.80704     -5.62078     12.68259        -0.000550     -0.000991     -0.000356
     -3.62880      5.53278      5.84441        -0.000328      0.000818     -0.001605
     -5.59894      1.90321     12.72454        -0.000764     -0.001877     -0.000326
      5.70116     -2.16256      5.92308        -0.002299     -0.002017     -0.000733
      3.52656     -5.66198     12.74191        -0.001006     -0.000094     -0.000160
      3.69294      5.55982      5.86704        -0.000686      0.000034      0.001726
      1.71876      1.90216     12.71192        -0.000219      0.002123     -0.000005
      5.35497      5.85120      1.02565         0.000166      0.001328     -0.000306
      3.36141      2.16265      7.95830         0.000945      0.001163     -0.000007
      3.55548     13.33516      1.05816        -0.000869     -0.000862      0.001106
      1.54591      9.71760      7.89831        -0.000345      0.000872     -0.001193
     12.68367      5.83329      1.03718        -0.001876      0.000586     -0.000477
     10.70751      2.23863      7.91522        -0.000888      0.000433      0.000581
     10.86833     13.37192      0.99131        -0.003185     -0.001190      0.000801
      8.89053      9.67335      7.92686         0.000381      0.000774      0.000468
      3.90568      1.37728      2.20110        -0.001863     -0.000350      0.001232
      1.71194     -2.23842      9.33667        -0.001527      0.001349      0.000345
      2.10024      8.88907      2.30932         0.000377      0.000800     -0.001083
      0.08072      5.29310      9.21704        -0.001268      0.001090     -0.001148
     11.22759      1.36358      2.32875        -0.000724      0.000129      0.000242
      9.31569     -2.29357      9.21204         0.001597     -0.001485      0.000527
      9.41140      8.88267      2.30833        -0.000042     -0.000150     -0.000568
      7.44897      5.21181      9.18713         0.000076     -0.002099      0.000864
     -0.33972      2.49852      4.56548        -0.001088      0.001167      0.000784
     -2.35104     -1.13291     11.43212         0.000594      0.000768     -0.000255
     -2.30582      9.97243      4.53479         0.000390      0.003094      0.001132
     -4.17323      6.36344     11.46566        -0.000722      0.000071      0.000671
      6.97285      2.49178      4.59125         0.001019     -0.001061      0.000345
      4.96978     -1.15578     11.46690        -0.002859      0.000098      0.002053
      5.21409     10.02551      4.56211         0.000678     -0.001975     -0.000947
      3.17118      6.36594     11.41768        -0.001733      0.000656      0.000070
      5.02809      2.39765      0.06186        -0.000521     -0.000591     -0.000878
      3.10761     -1.32846      7.29778        -0.000832     -0.001305     -0.001289
      3.23975      9.86633      0.11564         0.000425      0.002526      0.001292
      1.22848      6.22632      7.00247        -0.000508      0.001274     -0.000911
     12.36087      2.31523      0.11358         0.000111     -0.001884      0.001442
     10.49828     -1.34298      7.01896         0.000808     -0.002265     -0.002099
     10.55250      9.84247      0.11043         0.001801     -0.001902     -0.000220
      8.56778      6.19668      6.98799         0.001938     -0.001797      0.000311
     -1.49997      1.55136      6.75734        -0.000231      0.001784     -0.000575
     -3.47518     -2.11002     13.64282        -0.000594      0.001621     -0.001038
     -3.31494      8.99377      6.77890         0.000545     -0.000565      0.000112
     -5.29508      5.34205     13.63956        -0.000851     -0.001163      0.000745
      5.83585      1.54274      6.79186        -0.000116     -0.001520      0.000996
      3.84928     -2.12842     13.66962         0.000311     -0.001371      0.002398
      4.02406      9.06839      6.75780        -0.000446     -0.000211     -0.000852
      2.02558      5.41701     13.62574        -0.001046      0.000703     -0.000977
      4.85535     -1.05837      2.12150        -0.000980      0.000628      0.000694
      2.84391     -4.63964      8.92813         0.000765      0.001830     -0.000385
      3.05761      6.46440      2.09456        -0.004231      0.002260      0.001422
      1.09226      2.88076      8.99375         0.000638      0.001234      0.001322
     12.18658     -1.07038      2.10734        -0.000026     -0.000909     -0.000805
     10.19754     -4.75803      9.02440        -0.001777     -0.004049      0.002901
     10.38124      6.44135      2.11309         0.001391     -0.001757     -0.001258
      8.39374      2.76258      9.01784         0.000372     -0.003299      0.003265
     -1.33513      4.91964      4.76683         0.001161      0.002895     -0.001657
     -3.31556      1.29105     11.62904        -0.000163      0.000673     -0.001698
     -3.06691     12.47296      4.76775         0.008719      0.005001      0.003042
     -5.10165      8.82614     11.61209         0.000573      0.001353     -0.000516
      5.99034      4.93460      4.77871        -0.001263     -0.001423      0.000068
      4.02855      1.29131     11.64921         0.000663     -0.001252     -0.000376
      7.99949     -2.49283      4.73208         0.002481      0.000619     -0.000661
      2.21829      8.80157     11.64878         0.000072      0.001115     -0.000729
      3.63813     -0.05297      4.27528        -0.001308     -0.000832     -0.000334
      1.74891     -3.95066     11.21751         0.000078      0.000364     -0.000032
      1.92153      7.26471      4.33403         0.000815      0.001504      0.000965
     -0.07356      3.64485     11.22399        -0.000719      0.000660      0.000311
     11.05636     -0.27091      4.34439        -0.000461     -0.001069     -0.000412
      9.03381     -3.89969     11.22333        -0.003008     -0.000478      0.000977
      9.24881      7.26711      4.33854        -0.000954     -0.000319      0.000725
      7.25089      3.61011     11.22393        -0.000788     -0.001141      0.001595
     -0.17277      4.12305      2.54400        -0.001259      0.000140      0.001285
     -2.15716      0.49111      9.40955         0.002216      0.000408     -0.000183
     -2.09729     11.59267      2.49727        -0.001363      0.001041      0.000298
     -3.96045      7.93690      9.42283         0.000974     -0.001267      0.000311
      7.11799      4.10853      2.55582        -0.000980     -0.000344      0.001618
      5.18716      0.46112      9.44084        -0.000968     -0.000444      0.001362
      5.43633     11.61361      2.51912         0.000718     -0.001933     -0.001133
      3.34206      8.00973      9.40319         0.000373     -0.000300     -0.000933
      3.65469      3.90948      1.72918        -0.000823     -0.001728      0.000108
      1.57617      0.28901      8.73117         0.001494      0.000971     -0.000279
      1.86096     11.40438      1.76421        -0.002372      0.000016      0.000029
     -0.16895      7.80599      8.61145        -0.000361      0.001839     -0.001090
     11.00266      3.87951      1.75828         0.000029     -0.000006     -0.001154
      9.12924      0.23324      8.66269         0.003645     -0.002508     -0.001460
      9.19293     11.41249      1.73688        -0.000465      0.000795     -0.002060
      7.20591      7.73150      8.65139         0.001699     -0.002160     -0.000052
     -0.11174     -0.00792      5.12482        -0.000605      0.003982      0.001589
     -2.13823     -3.64822     11.95823         0.000398      0.001006      0.000085
     -1.94280      7.47836      5.10830        -0.000962      0.001694     -0.001691
     -3.89679      3.84547     11.98817         0.000155     -0.000527      0.000843
      7.19230     -0.03211      5.14740         0.000076     -0.001960      0.001090
      5.19482     -3.68676     12.02435        -0.001934      0.000196      0.000183
      5.38641      7.49760      5.13050         0.000660      0.000235      0.000913
      3.39971      3.85040     11.99530         0.000141      0.000266     -0.000713
      1.30454      4.54375      4.74342         0.000701      0.000435     -0.001897
     -0.67932      0.89950     11.60751        -0.000620      0.000971     -0.000049
     -0.46055     11.84820      4.59787         0.005997     -0.001371     -0.005194
     -2.47053      8.35813     11.62139         0.000605     -0.000831     -0.000220
      8.62818      4.53067      4.72673         0.000069      0.000070      0.000269
      6.66398      0.85964     11.62963        -0.000808     -0.001579      0.000397
      6.96836     11.99666      4.70386         0.002667     -0.002405     -0.002301
      4.84850      8.38963     11.59067        -0.000565     -0.000544      0.000107
      2.22309     -0.66852      2.07333         0.000280      0.001114     -0.001591
      0.20744     -4.36127      9.05344        -0.001457     -0.000530     -0.000013
      0.42316      6.86278      2.14902        -0.000285      0.000846      0.000216
     -1.55167      3.23096      9.02694        -0.000119      0.001062      0.000519
      9.55355     -0.66558      2.15309        -0.000491     -0.000749     -0.000246
      7.57384     -4.29219      9.01306         0.000068     -0.000606     -0.000663
      7.74442      6.84668      2.16315        -0.001259      0.001253      0.000153
      5.75507      3.19950      9.04211         0.000732     -0.000639      0.000495
      1.15508      1.77910      6.60466         0.000112      0.002757      0.000582
     -0.82214     -1.87090     13.42387        -0.000521      0.000634     -0.000592
     -0.67769      9.30096      6.53085        -0.000005     -0.000415     -0.001117
     -2.63032      5.62996     13.46314        -0.000271      0.000889      0.000096
      8.49518      1.74301      6.59504         0.000661     -0.000887      0.001788
      6.50505     -1.89859     13.45281         0.000538     -0.000023      0.000531
      6.68158      9.26797      6.58865         0.000399     -0.000491      0.001109
      4.68139      5.64393     13.43637        -0.000362      0.000962     -0.000144
      2.36007      2.15110      0.26057        -0.001758      0.000771     -0.000737
      0.41353     -1.51311      7.20397        -0.001333      0.001698      0.000490
      0.58439      9.61985      0.29897         0.000667     -0.001816     -0.001117
     -1.42344      5.96830      7.18650        -0.000698      0.002377     -0.002358
      9.70616      2.08489      0.32174        -0.000863     -0.001371     -0.001250
      7.86009     -1.52134      7.18891         0.001840     -0.002895     -0.000383
      7.89348      9.62407      0.30620         0.000044     -0.000119     -0.000731
      5.91035      5.96093      7.19589         0.001319      0.000443      0.000212
      3.84909     -1.56476      5.49500         0.000550     -0.001550     -0.000646
 -----------------------------------------------------------------------------------
    total drift:                                0.048579      0.045323      0.079531


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49943689 eV

  energy  without entropy=    -2093.49943689  energy(sigma->0) =    -2093.49943689

 d Force = 0.1574699E-04[ 0.445E-05, 0.270E-04]  d Energy = 0.1579476E-04-0.478E-07
 d Force =-0.9041088E-03[-0.924E-03,-0.884E-03]  d Ewald  =-0.9038636E-03-0.245E-06


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


    POTLOK:  cpu time      6.8805: real time      7.4343


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.608E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.1655
 eigenvalue spectrum of G is  0.1385  6.1925


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


    WAVPRE:  cpu time      0.0331: real time      0.0819
    FEWALD:  cpu time      0.0117: real time      0.0118

 real space projection operators:
  total allocation   :      20738.96 KBytes
  max/ min on nodes  :       1243.77        469.23

    ORTHCH:  cpu time      0.5687: real time      0.5720
    POTLOK:  cpu time      2.8730: real time      2.8854
    EDDIAG:  cpu time    276.7185: real time    278.0748
    CHARGE:  cpu time      0.1719: real time      0.1727
 writing wavefunctions
     LOOP+:  cpu time   3993.7827: real time   4035.0775


--------------------------------------- Ionic step       15  -------------------------------------------




--------------------------------------- Iteration     15(   1)  ---------------------------------------


    POTLOK:  cpu time      0.7256: real time      0.7289
    SETDIJ:  cpu time      2.6925: real time      2.7015
    TRIAL :  cpu time    280.8823: real time    282.0844
    CORREC:  cpu time    280.9164: real time    282.3399
    CHARGE:  cpu time      0.1682: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time    565.3958: real time    568.0346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3535368E-03  (-0.2998216E-03)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298536 magnetization       2.8714869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.80287833
  -Hartree energ DENC   =    -27092.40980125
  -exchange      EXHF   =      4808.53031298
  -V(xc)+E(xc)   XCENC  =      1971.02040142
  PAW double counting   =    319221.51731929  -318343.90517201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22698365
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49908246 eV

  energy without entropy =    -2093.49908246  energy(sigma->0) =    -2093.49908246
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1826: real time      0.1834
    SETDIJ:  cpu time      2.6859: real time      2.6955
    TRIAL :  cpu time    286.8392: real time    288.2786
    CORREC:  cpu time    281.0259: real time    282.4006
    CHARGE:  cpu time      0.1685: real time      0.1692
    --------------------------------------------
      LOOP:  cpu time    570.9134: real time    573.7399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2998174E-03  (-0.5766098E-04)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298887 magnetization       2.8714940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.80287833
  -Hartree energ DENC   =    -27092.41412936
  -exchange      EXHF   =      4808.52986758
  -V(xc)+E(xc)   XCENC  =      1971.02025635
  PAW double counting   =    319221.85090051  -318344.23845146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22266665
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49938227 eV

  energy without entropy =    -2093.49938227  energy(sigma->0) =    -2093.49938227
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1829: real time      0.1837
    SETDIJ:  cpu time      2.6857: real time      2.6953
    TRIAL :  cpu time    333.5937: real time    335.0811
    CORREC:  cpu time    279.6844: real time    280.9072
    CHARGE:  cpu time      0.1682: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time    616.3159: real time    619.0471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5766116E-04  (-0.1213772E-04)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298957 magnetization       2.8714939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.80287833
  -Hartree energ DENC   =    -27092.41801803
  -exchange      EXHF   =      4808.53039672
  -V(xc)+E(xc)   XCENC  =      1971.02047027
  PAW double counting   =    319222.05029414  -318344.43804059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21938320
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49943994 eV

  energy without entropy =    -2093.49943994  energy(sigma->0) =    -2093.49943994
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1826: real time      0.1834
    SETDIJ:  cpu time      2.6894: real time      2.6976
    TRIAL :  cpu time    278.7678: real time    280.0170
    CORREC:  cpu time    279.6568: real time    280.8442
    CHARGE:  cpu time      0.1697: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time    561.4674: real time    563.9214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1213415E-04  (-0.3034216E-05)
 number of electron    1126.0000064 magnetization       3.9999998
 augmentation part      142.3298934 magnetization       2.8714939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.80287833
  -Hartree energ DENC   =    -27092.41341211
  -exchange      EXHF   =      4808.53027845
  -V(xc)+E(xc)   XCENC  =      1971.02039500
  PAW double counting   =    319221.93256930  -318344.32032652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22379695
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49945207 eV

  energy without entropy =    -2093.49945207  energy(sigma->0) =    -2093.49945207
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1824: real time      0.1832
    SETDIJ:  cpu time      2.6828: real time      2.6911
    TRIAL :  cpu time    277.1884: real time    278.5035
    CORREC:  cpu time    344.6751: real time    346.1969
    CHARGE:  cpu time      1.1348: real time      1.1392
    --------------------------------------------
      LOOP:  cpu time    625.8645: real time    628.7261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3034807E-05  (-0.8333724E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298950 magnetization       2.8714941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.80287833
  -Hartree energ DENC   =    -27092.41374728
  -exchange      EXHF   =      4808.53033055
  -V(xc)+E(xc)   XCENC  =      1971.02041132
  PAW double counting   =    319221.79444955  -318344.18216176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22357824
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49945510 eV

  energy without entropy =    -2093.49945510  energy(sigma->0) =    -2093.49945510
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2061: real time      0.2070
    SETDIJ:  cpu time      2.6871: real time      2.6955
    TRIAL :  cpu time    274.4933: real time    275.8271
    CORREC:  cpu time    281.3055: real time    282.5442
    EDDIAG:  cpu time    277.0990: real time    278.3201
    CHARGE:  cpu time      0.1713: real time      0.1721
    --------------------------------------------
      LOOP:  cpu time    836.0271: real time    839.8317

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8341704E-06  (-0.2691853E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298948 magnetization       2.8714940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.80287833
  -Hartree energ DENC   =    -27092.41526169
  -exchange      EXHF   =      4808.53039620
  -V(xc)+E(xc)   XCENC  =      1971.02044432
  PAW double counting   =    319221.77997909  -318344.16772442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22213795
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49945594 eV

  energy without entropy =    -2093.49945594  energy(sigma->0) =    -2093.49945594
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9732


 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  -5.0352       2  -5.2477       3  -4.6999       4  -5.3182       5  -5.3600
       6  -5.3616       7  -5.2083       8  -5.3655       9  -5.3322      10  -5.2384
      11  -5.2823      12  -5.3393      13  -5.3471      14  -4.7270      15  -5.3491
      16  -5.3455      17 -70.7503      18 -70.8654      19 -70.9344      20 -70.8034
      21 -70.9005      22 -70.9072      23 -70.9029      24 -70.9337      25 -70.9023
      26 -70.7007      27 -70.8040      28 -70.9162      29 -70.8032      30 -70.9160
      31 -70.8557      32 -82.1250      33 -82.0206      34 -82.0559      35 -82.0579
      36 -82.1773      37 -82.1284      38 -82.1183      39 -82.0802      40 -81.8729
      41 -82.1350      42 -82.1108      43 -82.1401      44 -81.3984      45 -82.1358
      46 -82.1306      47 -82.1699      48 -81.9126      49 -81.4327      50 -82.1042
      51 -82.1245      52 -82.1559      53 -81.9497      54 -82.1447      55 -82.1405
      56 -82.0497      57 -82.1683      58 -81.9821      59 -82.0958      60 -82.0044
      61 -82.1178      62 -82.0703      63 -82.1627      64 -81.1454      65 -81.6020
      66 -81.7558      67 -81.8028      68 -81.7871      69 -81.7443      70 -81.8292
      71 -81.8021      72 -81.7681      73 -81.7893      74 -81.0915      75 -81.8098
      76 -81.7898      77 -81.7666      78 -81.6450      79 -81.7984      80 -63.3477
      81 -63.5731      82 -63.5663      83 -63.5840      84 -62.2057      85 -63.5663
      86 -63.5311      87 -63.5938      88 -63.5810      89 -63.4620      90 -63.5322
      91 -63.4112      92 -63.5941      93 -63.5663      94 -63.4966      95 -63.4997
      96 -64.0253      97 -64.0632      98 -64.3406      99 -64.3936     100 -64.3948
     101 -64.3113     102 -64.4095     103 -64.4175     104 -64.3408     105 -64.3997
     106 -64.0838     107 -64.3976     108 -64.3278     109 -64.3542     110 -64.3130
     111 -64.4160     112 -63.3671     113 -62.2033     114 -63.4782     115 -63.4517
     116 -63.4987     117 -63.3856     118 -63.4742     119 -63.4993     120 -63.4375
     121 -63.5146     122 -63.3743     123 -63.3875     124 -63.3405     125 -63.4620
     126 -63.3620     127 -63.4971     128 -64.0166     129 -64.1514     130 -64.2685
     131 -64.2318     132 -64.2628     133 -64.2231     134 -64.3156     135 -64.2896
     136 -64.2714     137 -64.2847     138 -63.9281     139 -64.3079     140 -64.2648
     141 -64.2896     142 -63.9227     143 -64.2736     144 -62.0236     145 -63.0982
     146 -63.1732     147 -63.2922     148 -63.2298     149 -63.2198     150 -63.2665
     151 -63.2714     152 -63.2591     153 -63.2437     154 -62.9259     155 -63.2510
     156 -63.2474     157 -63.1580     158 -63.1973     159 -63.2184     160 -64.2095
     161 -64.0135     162 -64.2059     163 -64.2034     164 -64.3113     165 -64.2265
     166 -64.2647     167 -64.2692     168 -64.1228     169 -64.2960     170 -64.1965
     171 -64.2778     172 -63.9662     173 -64.2516     174 -64.2478     175 -64.3189
     176 -63.1972     177 -63.2541     178 -61.9106     179 -63.2647     180 -63.2451
     181 -63.2452     182 -63.1393     183 -63.2509     184 -62.9651     185 -63.1401
     186 -63.2340     187 -63.2665     188 -63.2247     189 -63.1557     190 -63.2623
     191 -63.2043     192 -64.2575     193 -64.3885     194 -64.1954     195 -64.3261
     196 -64.3080     197 -64.3658     198 -64.2931     199 -64.3720     200 -64.3093
     201 -64.0540     202 -64.3636     203 -64.3399     204 -64.3560     205 -63.9962
     206 -64.3787     207 -64.3639     208 -36.5492



 E-fermi :   2.3206     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2956375874

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7820      1.00000
      3     -23.7383      1.00000
      4     -23.6812      1.00000
      5     -23.6705      1.00000
      6     -23.6446      1.00000
      7     -23.5524      1.00000
      8     -23.5020      1.00000
      9     -23.4011      1.00000
     10     -23.3693      1.00000
     11     -23.3398      1.00000
     12     -23.3124      1.00000
     13     -23.2932      1.00000
     14     -23.2597      1.00000
     15     -23.2326      1.00000
     16     -23.2151      1.00000
     17     -23.1045      1.00000
     18     -23.0719      1.00000
     19     -23.0507      1.00000
     20     -23.0371      1.00000
     21     -23.0273      1.00000
     22     -23.0091      1.00000
     23     -23.0004      1.00000
     24     -22.9740      1.00000
     25     -22.9216      1.00000
     26     -22.8888      1.00000
     27     -22.8767      1.00000
     28     -22.8697      1.00000
     29     -22.6587      1.00000
     30     -22.6078      1.00000
     31     -22.5789      1.00000
     32     -22.5186      1.00000
     33     -22.4802      1.00000
     34     -22.4267      1.00000
     35     -22.4087      1.00000
     36     -22.3730      1.00000
     37     -22.3614      1.00000
     38     -22.3303      1.00000
     39     -22.3051      1.00000
     40     -22.2954      1.00000
     41     -22.2833      1.00000
     42     -22.2714      1.00000
     43     -22.2317      1.00000
     44     -22.1957      1.00000
     45     -21.9340      1.00000
     46     -21.9300      1.00000
     47     -21.9294      1.00000
     48     -21.9188      1.00000
     49     -21.9132      1.00000
     50     -21.9115      1.00000
     51     -21.8963      1.00000
     52     -21.8949      1.00000
     53     -21.8928      1.00000
     54     -21.8926      1.00000
     55     -21.8727      1.00000
     56     -21.8707      1.00000
     57     -21.8509      1.00000
     58     -21.8175      1.00000
     59     -21.7749      1.00000
     60     -21.7593      1.00000
     61     -21.7386      1.00000
     62     -21.7260      1.00000
     63     -21.7077      1.00000
     64     -21.6899      1.00000
     65     -21.6302      1.00000
     66     -21.5863      1.00000
     67     -21.5685      1.00000
     68     -21.5602      1.00000
     69     -21.5440      1.00000
     70     -21.4862      1.00000
     71     -21.4716      1.00000
     72     -21.4648      1.00000
     73     -21.4550      1.00000
     74     -21.4423      1.00000
     75     -21.4310      1.00000
     76     -21.4107      1.00000
     77     -21.3843      1.00000
     78     -21.3699      1.00000
     79     -21.3497      1.00000
     80     -21.3059      1.00000
     81     -21.2556      1.00000
     82     -21.2173      1.00000
     83     -21.1929      1.00000
     84     -21.1630      1.00000
     85     -21.1428      1.00000
     86     -21.1388      1.00000
     87     -21.1305      1.00000
     88     -21.1086      1.00000
     89     -21.1042      1.00000
     90     -21.0945      1.00000
     91     -21.0875      1.00000
     92     -21.0768      1.00000
     93     -21.0707      1.00000
     94     -21.0577      1.00000
     95     -21.0492      1.00000
     96     -21.0451      1.00000
     97     -21.0377      1.00000
     98     -21.0261      1.00000
     99     -21.0202      1.00000
    100     -21.0163      1.00000
    101     -21.0078      1.00000
    102     -20.9860      1.00000
    103     -20.9819      1.00000
    104     -20.9802      1.00000
    105     -20.9612      1.00000
    106     -20.9535      1.00000
    107     -20.9355      1.00000
    108     -20.9080      1.00000
    109     -20.8537      1.00000
    110     -20.8477      1.00000
    111     -20.8192      1.00000
    112     -20.8179      1.00000
    113     -20.8033      1.00000
    114     -20.7991      1.00000
    115     -20.7879      1.00000
    116     -20.7408      1.00000
    117     -20.6870      1.00000
    118     -20.6741      1.00000
    119     -20.6427      1.00000
    120     -20.6335      1.00000
    121     -20.6207      1.00000
    122     -20.6197      1.00000
    123     -20.6150      1.00000
    124     -20.6035      1.00000
    125     -20.0033      1.00000
    126     -19.8943      1.00000
    127     -19.7274      1.00000
    128     -19.5787      1.00000
    129     -13.6474      1.00000
    130     -13.6407      1.00000
    131     -13.6382      1.00000
    132     -13.6268      1.00000
    133     -13.6235      1.00000
    134     -13.6225      1.00000
    135     -13.6200      1.00000
    136     -13.6170      1.00000
    137     -13.6132      1.00000
    138     -13.6115      1.00000
    139     -13.6093      1.00000
    140     -13.6032      1.00000
    141     -13.5999      1.00000
    142     -13.5982      1.00000
    143     -13.5930      1.00000
    144     -13.5902      1.00000
    145     -13.5810      1.00000
    146     -13.5746      1.00000
    147     -13.5716      1.00000
    148     -13.5684      1.00000
    149     -13.5654      1.00000
    150     -13.5641      1.00000
    151     -13.5542      1.00000
    152     -13.5498      1.00000
    153     -13.5488      1.00000
    154     -13.5429      1.00000
    155     -13.5354      1.00000
    156     -13.5346      1.00000
    157     -13.5298      1.00000
    158     -13.5279      1.00000
    159     -13.5205      1.00000
    160     -13.4994      1.00000
    161     -13.4959      1.00000
    162     -13.4872      1.00000
    163     -13.4833      1.00000
    164     -13.4654      1.00000
    165     -13.4626      1.00000
    166     -13.4435      1.00000
    167     -13.4140      1.00000
    168     -13.3305      1.00000
    169     -13.3120      1.00000
    170     -13.2191      1.00000
    171     -13.0352      1.00000
    172     -13.0097      1.00000
    173     -12.9882      1.00000
    174     -12.9853      1.00000
    175     -12.9501      1.00000
    176     -12.9046      1.00000
    177     -11.5981      1.00000
    178     -11.4491      1.00000
    179     -11.4223      1.00000
    180     -11.3083      1.00000
    181     -11.0277      1.00000
    182     -10.9175      1.00000
    183     -10.8882      1.00000
    184     -10.8253      1.00000
    185     -10.7847      1.00000
    186     -10.7797      1.00000
    187     -10.7255      1.00000
    188     -10.6890      1.00000
    189     -10.6187      1.00000
    190     -10.5933      1.00000
    191     -10.5797      1.00000
    192     -10.4522      1.00000
    193     -10.2026      1.00000
    194     -10.1370      1.00000
    195     -10.0957      1.00000
    196     -10.0708      1.00000
    197     -10.0079      1.00000
    198      -9.9855      1.00000
    199      -9.9541      1.00000
    200      -9.8978      1.00000
    201      -9.8685      1.00000
    202      -9.8278      1.00000
    203      -9.7770      1.00000
    204      -9.7181      1.00000
    205      -9.2611      1.00000
    206      -9.0906      1.00000
    207      -8.9769      1.00000
    208      -8.9735      1.00000
    209      -8.9416      1.00000
    210      -8.9051      1.00000
    211      -8.8728      1.00000
    212      -8.8367      1.00000
    213      -8.8026      1.00000
    214      -8.7739      1.00000
    215      -8.7247      1.00000
    216      -8.6683      1.00000
    217      -8.5824      1.00000
    218      -8.4867      1.00000
    219      -8.4143      1.00000
    220      -8.3905      1.00000
    221      -8.2252      1.00000
    222      -8.1683      1.00000
    223      -8.1207      1.00000
    224      -8.0660      1.00000
    225      -8.0390      1.00000
    226      -8.0303      1.00000
    227      -8.0127      1.00000
    228      -8.0088      1.00000
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    680      10.6859      0.00000
 Fermi energy:         2.3205763589

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7818      1.00000
      3     -23.7382      1.00000
      4     -23.6809      1.00000
      5     -23.6705      1.00000
      6     -23.6445      1.00000
      7     -23.5518      1.00000
      8     -23.5012      1.00000
      9     -23.4011      1.00000
     10     -23.3693      1.00000
     11     -23.3398      1.00000
     12     -23.3121      1.00000
     13     -23.2927      1.00000
     14     -23.2595      1.00000
     15     -23.2321      1.00000
     16     -23.2139      1.00000
     17     -23.1044      1.00000
     18     -23.0719      1.00000
     19     -23.0507      1.00000
     20     -23.0370      1.00000
     21     -23.0271      1.00000
     22     -23.0080      1.00000
     23     -23.0002      1.00000
     24     -22.9738      1.00000
     25     -22.9204      1.00000
     26     -22.8877      1.00000
     27     -22.8746      1.00000
     28     -22.8673      1.00000
     29     -22.6586      1.00000
     30     -22.6072      1.00000
     31     -22.5787      1.00000
     32     -22.5177      1.00000
     33     -22.4801      1.00000
     34     -22.4266      1.00000
     35     -22.4087      1.00000
     36     -22.3730      1.00000
     37     -22.3612      1.00000
     38     -22.3296      1.00000
     39     -22.3045      1.00000
     40     -22.2944      1.00000
     41     -22.2811      1.00000
     42     -22.2699      1.00000
     43     -22.2300      1.00000
     44     -22.1934      1.00000
     45     -21.9340      1.00000
     46     -21.9300      1.00000
     47     -21.9294      1.00000
     48     -21.9188      1.00000
     49     -21.9132      1.00000
     50     -21.9115      1.00000
     51     -21.8963      1.00000
     52     -21.8949      1.00000
     53     -21.8928      1.00000
     54     -21.8926      1.00000
     55     -21.8727      1.00000
     56     -21.8707      1.00000
     57     -21.8509      1.00000
     58     -21.8175      1.00000
     59     -21.7746      1.00000
     60     -21.7585      1.00000
     61     -21.7378      1.00000
     62     -21.7250      1.00000
     63     -21.7066      1.00000
     64     -21.6892      1.00000
     65     -21.6289      1.00000
     66     -21.5861      1.00000
     67     -21.5684      1.00000
     68     -21.5601      1.00000
     69     -21.5438      1.00000
     70     -21.4860      1.00000
     71     -21.4714      1.00000
     72     -21.4647      1.00000
     73     -21.4549      1.00000
     74     -21.4422      1.00000
     75     -21.4310      1.00000
     76     -21.4106      1.00000
     77     -21.3841      1.00000
     78     -21.3697      1.00000
     79     -21.3495      1.00000
     80     -21.3057      1.00000
     81     -21.2554      1.00000
     82     -21.2173      1.00000
     83     -21.1929      1.00000
     84     -21.1629      1.00000
     85     -21.1427      1.00000
     86     -21.1388      1.00000
     87     -21.1304      1.00000
     88     -21.1086      1.00000
     89     -21.1041      1.00000
     90     -21.0943      1.00000
     91     -21.0875      1.00000
     92     -21.0766      1.00000
     93     -21.0706      1.00000
     94     -21.0577      1.00000
     95     -21.0491      1.00000
     96     -21.0450      1.00000
     97     -21.0376      1.00000
     98     -21.0260      1.00000
     99     -21.0201      1.00000
    100     -21.0162      1.00000
    101     -21.0076      1.00000
    102     -20.9860      1.00000
    103     -20.9818      1.00000
    104     -20.9798      1.00000
    105     -20.9606      1.00000
    106     -20.9532      1.00000
    107     -20.9350      1.00000
    108     -20.9077      1.00000
    109     -20.8537      1.00000
    110     -20.8477      1.00000
    111     -20.8191      1.00000
    112     -20.8178      1.00000
    113     -20.8031      1.00000
    114     -20.7989      1.00000
    115     -20.7878      1.00000
    116     -20.7371      1.00000
    117     -20.6870      1.00000
    118     -20.6741      1.00000
    119     -20.6427      1.00000
    120     -20.6335      1.00000
    121     -20.6207      1.00000
    122     -20.6190      1.00000
    123     -20.6149      1.00000
    124     -20.5987      1.00000
    125     -19.9001      1.00000
    126     -19.7863      1.00000
    127     -19.6176      1.00000
    128     -19.4656      1.00000
    129     -13.6474      1.00000
    130     -13.6407      1.00000
    131     -13.6382      1.00000
    132     -13.6268      1.00000
    133     -13.6235      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.170  -0.004   0.006 -13.213  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.213  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.079
  0.182   2.592  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.079  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.054   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.894
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.041   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.698   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.731   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.264
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.305
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.749   0.000   5.306
  138        1.555   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.293
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001
   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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000   0.000   0.000  -0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.631   3.834

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    513.1768: real time    515.5621
    FORNL :  cpu time      0.8086: real time      0.8120
    STRESS:  cpu time      2.4430: real time      2.4533
    FORCOR:  cpu time      0.1948: real time      0.1955
    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  -14574.80570-13305.19285-14593.46623   298.67420  -194.45824   907.34056
  Hartree  8665.84529  9790.52405  8636.04588   186.73275  -162.88435   714.29281
  E(xc)   -3265.50690 -3261.20140 -3264.09523    -1.15361    -0.13425     0.29126
  Local   -9926.72709-12301.60492 -9852.66316  -484.34725   363.57283 -1618.25126
  n-local  -524.27341  -580.49704  -546.44678    14.99986     1.01196    -2.26379
  augment   648.52135   655.88300   648.77734    -3.30658     0.35180    -1.09299
  Kinetic 19640.42365 19656.61731 19643.69947    -6.93430     3.32490    -1.88123
  Fock    -3096.99459 -3093.44559 -3094.36558    -1.12964    -1.45045     1.21479
  -------------------------------------------------------------------------------------
  Total     -36.29701   -41.69706   -25.29392     3.53544     9.33421    -0.34985
  in kB     -19.18808   -22.04276   -13.37140     1.86898     4.93444    -0.18494
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.117E+01 -.446E+02 0.292E+02   -.145E+01 0.429E+02 -.289E+02   0.203E+00 0.123E+01 -.210E+00
   -.364E+01 -.748E+01 0.955E+01   0.327E+01 0.706E+01 -.950E+01   0.272E+00 0.312E+00 -.445E-01
   -.295E+02 0.479E+02 0.331E+02   0.282E+02 -.463E+02 -.324E+02   0.956E+00 -.117E+01 -.506E+00
   0.117E+01 -.113E+02 0.298E+02   -.146E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.797E+01 -.750E+01 0.341E+02   -.819E+01 0.721E+01 -.335E+02   0.159E+00 0.218E+00 -.432E+00
   0.966E+01 -.279E+01 0.210E+02   -.996E+01 0.248E+01 -.206E+02   0.222E+00 0.232E+00 -.292E+00
   0.187E+02 0.332E+01 0.225E+02   -.189E+02 -.336E+01 -.221E+02   0.144E+00 0.277E-01 -.302E+00
   0.833E+01 -.710E+01 0.298E+02   -.861E+01 0.682E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.684E+01 -.486E+01 -.216E+02   -.634E+01 0.487E+01 0.212E+02   -.364E+00 -.886E-02 0.306E+00
   0.788E+01 0.114E+02 -.311E+02   -.749E+01 -.111E+02 0.304E+02   -.286E+00 -.208E+00 0.527E+00
   -.838E+01 0.210E+02 -.187E+02   0.856E+01 -.204E+02 0.184E+02   -.133E+00 -.439E+00 0.249E+00
   -.429E+00 0.671E+01 -.274E+02   0.776E+00 -.640E+01 0.268E+02   -.257E+00 -.228E+00 0.430E+00
   -.187E+02 -.686E+01 -.169E+02   0.188E+02 0.696E+01 0.166E+02   -.755E-01 -.789E-01 0.176E+00
   -.249E+02 0.205E+02 -.788E+02   0.244E+02 -.197E+02 0.767E+02   0.371E+00 -.557E+00 0.151E+01
   -.265E+01 0.120E+02 -.280E+02   0.295E+01 -.116E+02 0.276E+02   -.216E+00 -.302E+00 0.316E+00
   -.811E+01 -.267E+01 -.252E+02   0.836E+01 0.282E+01 0.246E+02   -.180E+00 -.116E+00 0.421E+00
   -.181E+02 -.738E+00 -.588E+01   0.170E+02 0.107E+01 0.513E+01   0.124E+01 -.343E+00 0.781E+00
   -.135E+02 -.775E+01 -.589E+01   0.128E+02 0.707E+01 0.484E+01   0.720E+00 0.744E+00 0.110E+01
   -.127E+02 -.771E+01 -.675E+01   0.119E+02 0.695E+01 0.606E+01   0.854E+00 0.824E+00 0.717E+00
   -.764E+01 -.885E+01 -.387E+01   0.759E+01 0.798E+01 0.335E+01   0.351E-01 0.944E+00 0.536E+00
   -.982E+01 -.680E+01 -.849E+01   0.918E+01 0.626E+01 0.753E+01   0.674E+00 0.594E+00 0.997E+00
   -.102E+02 -.561E+01 -.411E+01   0.943E+01 0.488E+01 0.333E+01   0.767E+00 0.792E+00 0.808E+00
   -.120E+02 -.587E+01 -.431E+01   0.112E+02 0.521E+01 0.363E+01   0.863E+00 0.724E+00 0.705E+00
   0.128E+02 0.840E+01 0.575E+01   -.120E+02 -.767E+01 -.484E+01   -.786E+00 -.792E+00 -.953E+00
   0.128E+02 0.478E+01 0.637E+01   -.120E+02 -.418E+01 -.567E+01   -.821E+00 -.644E+00 -.727E+00
   0.121E+02 0.450E+01 0.621E+01   -.113E+02 -.402E+01 -.536E+01   -.864E+00 -.530E+00 -.873E+00
   0.128E+02 0.925E+01 0.546E+01   -.119E+02 -.840E+01 -.475E+01   -.871E+00 -.920E+00 -.741E+00
   0.121E+02 0.835E+01 0.358E+01   -.113E+02 -.768E+01 -.293E+01   -.913E+00 -.728E+00 -.665E+00
   0.105E+02 0.277E+01 0.435E+01   -.970E+01 -.220E+01 -.363E+01   -.859E+00 -.620E+00 -.747E+00
   0.141E+02 0.633E+01 0.655E+01   -.132E+02 -.569E+01 -.575E+01   -.991E+00 -.695E+00 -.833E+00
   0.130E+02 0.765E+01 0.337E+01   -.122E+02 -.711E+01 -.278E+01   -.869E+00 -.582E+00 -.608E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.143E+02 0.204E+02   -.200E+01 0.155E+00 0.139E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.201E+01 0.226E+00 0.306E+00
   -.223E+02 -.123E+02 -.143E+02   0.240E+02 0.127E+02 0.143E+02   -.170E+01 -.444E+00 0.437E-01
   -.218E+02 -.796E+01 -.231E+02   0.241E+02 0.815E+01 0.225E+02   -.227E+01 -.176E+00 0.612E+00
   -.189E+02 -.998E+01 -.184E+02   0.210E+02 0.102E+02 0.176E+02   -.207E+01 -.235E+00 0.733E+00
   -.151E+02 -.139E+02 -.161E+02   0.173E+02 0.141E+02 0.155E+02   -.213E+01 -.183E+00 0.619E+00
   -.171E+02 -.138E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.231E+01 -.439E+00 0.555E+00
   -.156E+02 -.109E+02 -.169E+02   0.178E+02 0.113E+02 0.163E+02   -.216E+01 -.377E+00 0.613E+00
   0.192E+02 0.905E+01 0.201E+02   -.214E+02 -.983E+01 -.196E+02   0.211E+01 0.775E+00 -.587E+00
   0.222E+02 0.125E+02 0.195E+02   -.242E+02 -.128E+02 -.184E+02   0.190E+01 0.258E+00 -.114E+01
   0.173E+02 0.153E+02 0.197E+02   -.194E+02 -.152E+02 -.192E+02   0.202E+01 -.525E-01 -.447E+00
   0.200E+02 0.132E+02 0.172E+02   -.219E+02 -.135E+02 -.168E+02   0.192E+01 0.267E+00 -.415E+00
   0.428E+00 0.389E+01 0.216E+02   -.640E+01 -.674E+01 -.200E+02   0.587E+01 0.283E+01 -.158E+01
   0.192E+02 0.103E+02 0.168E+02   -.212E+02 -.106E+02 -.163E+02   0.201E+01 0.285E+00 -.487E+00
   0.207E+02 0.120E+02 0.203E+02   -.229E+02 -.122E+02 -.196E+02   0.217E+01 0.268E+00 -.617E+00
   0.184E+02 0.120E+02 0.172E+02   -.205E+02 -.124E+02 -.166E+02   0.205E+01 0.340E+00 -.595E+00
   -.704E+01 0.221E+01 -.222E+02   0.972E+01 -.326E+01 0.207E+02   -.265E+01 0.105E+01 0.148E+01
   0.618E+01 0.330E+01 -.331E+02   0.501E+00 -.419E+01 0.290E+02   -.658E+01 0.889E+00 0.408E+01
   -.108E+02 0.122E+02 -.239E+02   0.130E+02 -.119E+02 0.217E+02   -.223E+01 -.281E+00 0.225E+01
   -.121E+02 0.668E+01 -.265E+02   0.143E+02 -.650E+01 0.238E+02   -.218E+01 -.174E+00 0.265E+01
   -.844E+01 0.747E+01 -.255E+02   0.106E+02 -.745E+01 0.228E+02   -.210E+01 -.269E-01 0.260E+01
   -.139E+02 0.736E+01 -.300E+02   0.148E+02 -.763E+01 0.264E+02   -.859E+00 0.260E+00 0.353E+01
   -.542E+01 0.116E+02 -.243E+02   0.779E+01 -.113E+02 0.215E+02   -.233E+01 -.242E+00 0.269E+01
   -.575E+01 0.110E+02 -.241E+02   0.796E+01 -.106E+02 0.215E+02   -.218E+01 -.367E+00 0.253E+01
   0.111E+02 -.132E+02 0.271E+02   -.133E+02 0.128E+02 -.247E+02   0.212E+01 0.407E+00 -.237E+01
   0.104E+02 -.849E+01 0.210E+02   -.127E+02 0.843E+01 -.186E+02   0.223E+01 0.528E-01 -.237E+01
   0.515E+01 -.439E+01 0.238E+02   -.755E+01 0.449E+01 -.216E+02   0.238E+01 -.878E-01 -.219E+01
   0.578E+01 -.113E+02 0.262E+02   -.849E+01 0.110E+02 -.235E+02   0.267E+01 0.306E+00 -.261E+01
   0.364E+01 -.154E+02 0.254E+02   -.616E+01 0.145E+02 -.229E+02   0.249E+01 0.901E+00 -.244E+01
   0.677E+01 -.643E+01 0.263E+02   -.914E+01 0.630E+01 -.237E+02   0.234E+01 0.136E+00 -.256E+01
   0.119E+02 -.688E+01 0.275E+02   -.141E+02 0.685E+01 -.246E+02   0.221E+01 0.351E-01 -.281E+01
   0.825E+01 -.106E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.213E+01 0.128E+00 -.269E+01
   0.331E+01 -.142E+02 0.854E+01   -.645E+01 0.138E+02 -.225E+01   0.309E+01 0.332E+00 -.620E+01
   -.554E+01 -.713E+01 -.123E+02   0.234E+01 0.583E+01 0.148E+02   0.315E+01 0.128E+01 -.243E+01
   -.437E+00 -.138E+02 -.158E+02   -.271E+01 0.120E+02 0.179E+02   0.309E+01 0.180E+01 -.203E+01
   0.131E+01 -.194E+02 -.135E+02   -.430E+01 0.172E+02 0.152E+02   0.294E+01 0.223E+01 -.166E+01
   0.172E+01 -.215E+02 -.114E+02   -.487E+01 0.194E+02 0.133E+02   0.309E+01 0.205E+01 -.186E+01
   0.548E+01 -.160E+02 -.129E+02   -.870E+01 0.141E+02 0.148E+02   0.317E+01 0.188E+01 -.183E+01
   0.246E+01 -.132E+02 -.107E+02   -.582E+01 0.112E+02 0.128E+02   0.330E+01 0.195E+01 -.205E+01
   0.108E+01 -.177E+02 -.108E+02   -.455E+01 0.157E+02 0.128E+02   0.342E+01 0.191E+01 -.193E+01
   -.117E+01 0.141E+02 0.159E+02   0.450E+01 -.123E+02 -.175E+02   -.328E+01 -.184E+01 0.162E+01
   -.458E+00 0.155E+02 0.993E+01   0.356E+01 -.135E+02 -.118E+02   -.305E+01 -.200E+01 0.187E+01
   0.145E+02 0.210E+02 0.202E+02   -.692E+01 -.185E+02 -.208E+02   -.743E+01 -.250E+01 0.603E+00
   -.145E+01 0.159E+02 0.102E+02   0.472E+01 -.143E+02 -.123E+02   -.322E+01 -.153E+01 0.205E+01
   0.431E+00 0.157E+02 0.137E+02   0.284E+01 -.139E+02 -.157E+02   -.322E+01 -.186E+01 0.193E+01
   -.265E+01 0.186E+02 0.815E+01   0.596E+01 -.167E+02 -.105E+02   -.327E+01 -.183E+01 0.236E+01
   -.266E+01 0.265E+02 0.147E+02   0.513E+01 -.237E+02 -.160E+02   -.241E+01 -.272E+01 0.126E+01
   -.533E-01 0.157E+02 0.147E+02   0.322E+01 -.136E+02 -.167E+02   -.312E+01 -.211E+01 0.195E+01
   0.675E+02 0.637E+02 -.161E+02   -.794E+02 -.767E+02 0.225E+02   0.963E+01 0.106E+02 -.518E+01
   0.673E+02 0.652E+02 -.234E+02   -.797E+02 -.783E+02 0.298E+02   0.100E+02 0.107E+02 -.519E+01
   0.658E+02 0.690E+02 -.168E+02   -.784E+02 -.819E+02 0.235E+02   0.101E+02 0.105E+02 -.542E+01
   0.653E+02 0.680E+02 -.202E+02   -.779E+02 -.806E+02 0.269E+02   0.102E+02 0.102E+02 -.548E+01
   0.478E+01 0.892E+02 -.282E+02   -.265E+02 -.105E+03 0.342E+02   0.177E+02 0.128E+02 -.483E+01
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 -----------------------------------------------------------------------------------------------
   0.384E+01 -.909E+00 0.101E+02   -.242E-12 0.327E-12 0.781E-12   -.380E+01 0.107E+01 -.923E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58286      2.55451      4.98845        -0.000359     -0.000948     -0.000147
      1.61252     -1.00622     11.85997        -0.000701      0.000314      0.000668
      1.73532     10.31054      4.94730         0.003451     -0.001928     -0.001661
     -0.18948      6.50407     11.88828        -0.001567      0.000286      0.000653
     10.92715      2.63247      4.98475        -0.000162     -0.000251     -0.000379
      8.94442     -1.00816     11.83931        -0.000755     -0.001062     -0.000471
      9.20568     10.17941      4.97517         0.000425     -0.001777      0.000190
      7.14916      6.51013     11.84888        -0.000545     -0.000407     -0.000560
     -0.00735      1.19869      1.91458        -0.000891      0.000395     -0.000358
     -1.96884     -2.42378      8.76381         0.003421      0.000961     -0.000993
     -1.87034      8.75782      1.90675        -0.000156      0.000519      0.000220
     -3.84798      5.09335      8.78212         0.000897      0.001066     -0.000795
      7.17913      1.16975      1.96800        -0.001467     -0.001370      0.001295
      5.27062     -2.36924      8.64982         0.000206     -0.000075     -0.001072
      5.45772      8.74580      1.91075        -0.000150     -0.000374     -0.000624
      3.45511      5.07098      8.77201        -0.000344      0.000114     -0.000038
      1.86712     -5.26429     12.33401         0.001548      0.000922      0.001211
      2.02811      5.95112      5.47548        -0.000106      0.000339     -0.000028
      0.05146      2.30320     12.33805        -0.000472      0.001277      0.000438
     11.23441     -1.60922      5.45973         0.000952     -0.001716     -0.001969
      9.16866     -5.24009     12.33142        -0.001136     -0.000779      0.000281
      9.35887      5.93347      5.45956        -0.000058      0.000365     -0.000650
      7.38198      2.27913     12.34605        -0.000164     -0.002039      0.000983
     -0.29608      5.45252      1.41838        -0.001054      0.000838     -0.000609
     -2.27662      1.82504      8.29031         0.000194      0.001096      0.000696
     -2.12407     12.94577      1.40322        -0.001349      0.000530      0.000159
     -4.09701      9.27217      8.30423        -0.000285     -0.000888      0.000637
      7.01366      5.44043      1.43031        -0.000816     -0.000065      0.001822
      5.03285      1.78093      8.31358         0.000797     -0.000230      0.000840
      5.23231     12.95861      1.42122        -0.000181     -0.001031     -0.000413
      3.21782      9.34844      8.27714        -0.000217     -0.000449     -0.001150
      3.82518      5.41366      1.15003        -0.000900     -0.001365      0.000921
      1.82396      1.75869      8.09137         0.002464      0.002683     -0.000293
      2.01784     12.91809      1.19283        -0.000411      0.000237     -0.000319
      0.00746      9.31359      8.00948         0.002000      0.001275      0.001286
     11.15748      5.38930      1.17272        -0.001142     -0.000486     -0.002478
      9.19604      1.74264      8.06428        -0.009766     -0.000221      0.003275
      9.34796     12.92155      1.15129        -0.001972     -0.000442     -0.001530
      7.36316      9.24180      8.06468        -0.000018     -0.001362      0.001331
     -0.23084     -1.52194      5.71426        -0.001144      0.001652      0.000580
     -2.28687     -5.15909     12.54351        -0.000498      0.000669     -0.001430
     -2.10249      5.97859      5.70595         0.003918      0.003379     -0.001472
     -4.07241      2.34229     12.58137        -0.006808     -0.001940     -0.002855
      7.13427     -1.56413      5.72880         0.004368      0.000331      0.000150
      5.04687     -5.19701     12.60486        -0.000902      0.000234     -0.000707
      5.22046      5.99057      5.71927        -0.001634     -0.000657      0.000750
      3.24675      2.34169     12.58316        -0.001950      0.003586      0.000320
      3.76766      2.44905      1.01819        -0.003116      0.005209      0.001765
      1.76274     -1.20548      8.07506        -0.000924      0.000163     -0.000787
      1.97727      9.93730      1.07732        -0.003865      0.000378      0.001968
     -0.03523      6.32153      7.95894         0.000101      0.001374     -0.001279
     11.10666      2.40090      1.08334         0.001429     -0.000449      0.001458
      9.23299     -1.24089      7.97306         0.001815     -0.003564     -0.001259
      9.29572      9.93233      1.07283         0.007055     -0.000131     -0.007548
      7.31369      6.26549      7.95699         0.000587     -0.002279      0.001218
     -0.22611      1.45874      5.81176         0.000405      0.001096      0.002302
     -2.22720     -2.18353     12.66430        -0.000186     -0.001144      0.001579
     -2.07958      8.95871      5.78036         0.004224      0.002061     -0.001408
     -4.02650      5.30858     12.69303        -0.000083      0.000091      0.000360
      7.08853      1.43379      5.82685        -0.000120     -0.001532      0.001205
      5.09778     -2.20924     12.69535         0.007121      0.002679      0.007699
      5.28678      8.97928      5.80373        -0.000134     -0.001030     -0.000197
      3.28646      5.32940     12.66583         0.002448      0.002577      0.002835
      3.60684     -0.16187      2.70841        -0.000820      0.000437      0.000331
      1.60257     -3.84274      9.63149        -0.002144     -0.000819      0.001221
      1.83234      7.32696      2.73981         0.000351     -0.000447      0.000099
     -0.15408      3.71505      9.62470         0.001546      0.007255     -0.003176
     10.96147     -0.20692      2.74734        -0.001096      0.000775     -0.000912
      8.98120     -3.85148      9.62173        -0.000852     -0.001182      0.000598
      9.15544      7.31616      2.74137        -0.003459      0.002146      0.002144
      7.16833      3.65054      9.62509        -0.000455     -0.004255      0.000231
     -0.09262      4.06662      4.14349         0.001054      0.002710     -0.000994
     -2.08009      0.43113     11.00583         0.000063     -0.000258      0.000306
     -1.90859     11.52811      4.09693         0.004029      0.002752     -0.000536
     -3.88250      7.91828     11.02186        -0.001304      0.000426     -0.000069
      7.21516      4.05686      4.15485        -0.001348     -0.001139      0.000955
      5.25312      0.40399     11.03521        -0.001032     -0.001269      0.001057
      5.53803     11.58072      4.12185         0.001908     -0.002556     -0.001181
      3.43677      7.93762     10.99834        -0.000809      0.000345     -0.001130
     -1.75435     -1.98312      5.83777         0.003381      0.000719     -0.002421
     -3.80705     -5.62079     12.68257         0.000091     -0.000934     -0.000467
     -3.62878      5.53282      5.84436        -0.000972     -0.001143     -0.001903
     -5.59895      1.90316     12.72453         0.002976     -0.001234     -0.000399
      5.70118     -2.16258      5.92306        -0.000253     -0.001618     -0.001276
      3.52655     -5.66199     12.74192        -0.001620     -0.000328     -0.000263
      3.69291      5.55982      5.86709         0.001464      0.000489      0.001708
      1.71875      1.90222     12.71192        -0.000356      0.002000     -0.000020
      5.35497      5.85122      1.02566        -0.000850      0.000339      0.000975
      3.36146      2.16269      7.95830        -0.001571      0.000968      0.000168
      3.55547     13.33514      1.05819         0.001205      0.000218      0.001647
      1.54591      9.71763      7.89828        -0.000062      0.000796     -0.001224
     12.68363      5.83330      1.03717         0.000006      0.000683      0.000166
     10.70750      2.23864      7.91524         0.003198      0.001056      0.000422
     10.86827     13.37190      0.99132         0.002102      0.001842     -0.000878
      8.89053      9.67335      7.92688        -0.000874      0.000474      0.000468
      3.90563      1.37730      2.20113        -0.001544     -0.001859     -0.000151
      1.71190     -2.23839      9.33668        -0.001729      0.001430      0.000273
      2.10025      8.88909      2.30929        -0.000300     -0.000982      0.000845
      0.08069      5.29314      9.21700        -0.001614     -0.001465      0.000032
     11.22758      1.36358      2.32876        -0.000914     -0.000628      0.000349
      9.31573     -2.29361      9.21204         0.001717     -0.002089      0.000370
      9.41139      8.88265      2.30834        -0.000178     -0.000486     -0.000066
      7.44898      5.21175      9.18715         0.000323     -0.000822      0.000164
     -0.33975      2.49859      4.56548        -0.001080      0.000104      0.001540
     -2.35103     -1.13292     11.43214         0.000708      0.001373     -0.002857
     -2.30581      9.97252      4.53482         0.000150      0.002528      0.001496
     -4.17326      6.36345     11.46567        -0.000901     -0.000651      0.001184
      6.97287      2.49175      4.59126         0.000922     -0.001143      0.000263
      4.96971     -1.15580     11.46697        -0.003613      0.002561     -0.000195
      5.21411     10.02546      4.56210         0.002198      0.000728     -0.000617
      3.17114      6.36596     11.41768        -0.001841      0.000665     -0.000302
      5.02807      2.39764      0.06185        -0.000393     -0.000837     -0.000966
      3.10758     -1.32849      7.29775        -0.001953     -0.001364     -0.000937
      3.23976      9.86640      0.11567         0.002017      0.002395     -0.000373
      1.22846      6.22636      7.00245        -0.000808      0.001377     -0.000802
     12.36089      2.31518      0.11362         0.000616     -0.002154      0.000937
     10.49830     -1.34305      7.01891         0.000907     -0.000893     -0.003011
     10.55251      9.84243      0.11045        -0.000868     -0.001804      0.001768
      8.56782      6.19664      6.98801         0.002360     -0.001907      0.000050
     -1.49998      1.55142      6.75734        -0.000440      0.002043     -0.000155
     -3.47520     -2.10997     13.64280        -0.000643      0.001744     -0.000749
     -3.31493      8.99376      6.77891        -0.000208     -0.000410      0.000634
     -5.29510      5.34202     13.63958        -0.000546     -0.001251      0.000072
      5.83585      1.54271      6.79188         0.000223     -0.001592      0.000317
      3.84929     -2.12845     13.66968        -0.003221     -0.001727      0.002674
      4.02406      9.06838      6.75778        -0.000045     -0.000194     -0.001200
      2.02556      5.41703     13.62572        -0.002112     -0.001005      0.000043
      4.85533     -1.05836      2.12151        -0.000720      0.000674      0.000801
      2.84393     -4.63958      8.92813        -0.000056      0.001073      0.000833
      3.05756      6.46441      2.09457         0.000634     -0.001314     -0.001206
      1.09228      2.88080      8.99379         0.000505      0.000951      0.001493
     12.18657     -1.07039      2.10732        -0.000799     -0.000230     -0.000088
     10.19751     -4.75814      9.02448         0.000374     -0.004605      0.002916
     10.38123      6.44133      2.11309        -0.000054     -0.000155      0.000546
      8.39375      2.76250      9.01794         0.002127     -0.005155      0.001511
     -1.33509      4.91971      4.76679         0.000653      0.003412     -0.001338
     -3.31556      1.29107     11.62899         0.000767      0.000072     -0.002251
     -3.06669     12.47311      4.76784         0.008681      0.005354      0.003036
     -5.10163      8.82617     11.61207         0.000541      0.001418     -0.000431
      5.99030      4.93457      4.77871        -0.000048     -0.001020      0.001408
      4.02854      1.29131     11.64921        -0.000541     -0.000661      0.000212
      7.99957     -2.49283      4.73207         0.002004     -0.001071     -0.002329
      2.21830      8.80159     11.64877         0.000101      0.000802     -0.001122
      3.63809     -0.05299      4.27527        -0.001407     -0.000985     -0.000213
      1.74891     -3.95064     11.21751        -0.000011      0.000118     -0.000048
      1.92156      7.26474      4.33405         0.000910      0.000643     -0.001417
     -0.07357      3.64489     11.22399        -0.000820      0.000125      0.002110
     11.05634     -0.27094      4.34438        -0.000504     -0.001179     -0.000446
      9.03373     -3.89970     11.22335        -0.002931     -0.000716      0.000953
      9.24878      7.26714      4.33855        -0.000792     -0.000929      0.000964
      7.25087      3.61008     11.22397        -0.000860     -0.000826      0.001217
     -0.17280      4.12307      2.54400        -0.001344      0.000441     -0.000368
     -2.15710      0.49113      9.40954         0.002179      0.000474     -0.000711
     -2.09732     11.59270      2.49727        -0.000767     -0.000549      0.001935
     -3.96042      7.93686      9.42285         0.000779     -0.000884     -0.000885
      7.11797      4.10852      2.55586        -0.001067     -0.000190      0.001341
      5.18714      0.46111      9.44088        -0.001348     -0.000265      0.000503
      5.43635     11.61356      2.51909         0.000706     -0.001834     -0.001002
      3.34208      8.00972      9.40316         0.000358     -0.000378     -0.000430
      3.65467      3.90945      1.72920        -0.000526     -0.000747     -0.000882
      1.57621      0.28903      8.73116         0.001183      0.001941     -0.000084
      1.86090     11.40439      1.76421        -0.002435     -0.000688      0.000064
     -0.16896      7.80602      8.61141         0.000427      0.003012      0.000751
     11.00266      3.87951      1.75825        -0.000157     -0.001185     -0.000409
      9.12934      0.23318      8.66265         0.004082     -0.002204     -0.001273
      9.19292     11.41251      1.73682        -0.001023      0.000538     -0.001244
      7.20596      7.73145      8.65139         0.001698     -0.001923     -0.000111
     -0.11176     -0.00783      5.12487        -0.000377      0.004106      0.001201
     -2.13821     -3.64820     11.95821        -0.001490      0.000654      0.001171
     -1.94282      7.47842      5.10825        -0.001342      0.001661     -0.001534
     -3.89679      3.84546     11.98819         0.000364     -0.000113      0.000918
      7.19230     -0.03215      5.14743         0.001816     -0.000816      0.000279
      5.19477     -3.68676     12.02436        -0.001542      0.000303      0.001580
      5.38643      7.49760      5.13051         0.000800     -0.000487      0.000973
      3.39972      3.85041     11.99528        -0.000021     -0.000210     -0.000592
      1.30456      4.54377      4.74337         0.000674      0.000617     -0.001964
     -0.67934      0.89953     11.60751        -0.000447      0.001192      0.000225
     -0.46039     11.84816      4.59773         0.005672     -0.001745     -0.005519
     -2.47052      8.35813     11.62138        -0.000948     -0.001232      0.000988
      8.62816      4.53066      4.72673         0.000466      0.000274      0.000535
      6.66395      0.85960     11.62963        -0.000780     -0.001345      0.000556
      6.96843     11.99660      4.70380         0.002443     -0.002388     -0.002500
      4.84848      8.38961     11.59067        -0.000265      0.001505      0.001130
      2.22311     -0.66850      2.07330        -0.001970     -0.001507     -0.002655
      0.20740     -4.36128      9.05344         0.002537      0.000174      0.001354
      0.42314      6.86280      2.14903        -0.000901      0.000784      0.000054
     -1.55167      3.23100      9.02696        -0.001528     -0.000106     -0.000007
      9.55354     -0.66560      2.15309        -0.000473     -0.001122     -0.000319
      7.57384     -4.29221      9.01304         0.000292     -0.000536     -0.000629
      7.74438      6.84672      2.16315        -0.000668      0.001091      0.000220
      5.75509      3.19948      9.04213         0.000538     -0.000556      0.000558
      1.15512      1.77917      6.60472        -0.003222      0.003545     -0.003429
     -0.82215     -1.87089     13.42386        -0.000007      0.000957     -0.000075
     -0.67768      9.30095      6.53084        -0.000466     -0.000168     -0.001337
     -2.63033      5.62998     13.46314        -0.000677      0.000668      0.000616
      8.49518      1.74298      6.59506         0.001098     -0.001013      0.002108
      6.50506     -1.89859     13.45281        -0.002689     -0.000454     -0.000455
      6.68158      9.26796      6.58867         0.000622     -0.000416      0.000939
      4.68137      5.64396     13.43636        -0.001589      0.000881     -0.000853
      2.36004      2.15113      0.26056        -0.001612      0.000384     -0.000693
      0.41347     -1.51306      7.20397        -0.000095      0.002289      0.002590
      0.58441      9.61981      0.29894         0.002184     -0.001651      0.000477
     -1.42344      5.96837      7.18646        -0.001193      0.002386     -0.002431
      9.70615      2.08486      0.32171        -0.000652     -0.000756      0.001290
      7.86014     -1.52142      7.18890         0.002051     -0.002982     -0.000712
      7.89348      9.62407      0.30619        -0.000460     -0.000360     -0.000334
      5.91037      5.96094      7.19589         0.000772     -0.001039      0.000837
      3.84910     -1.56479      5.49498         0.000579     -0.001460     -0.000755
 -----------------------------------------------------------------------------------
    total drift:                                0.053755      0.044062      0.081484


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49945594 eV

  energy  without entropy=    -2093.49945594  energy(sigma->0) =    -2093.49945594

 d Force = 0.2112593E-04[ 0.145E-04, 0.278E-04]  d Energy = 0.1904484E-04 0.208E-05
 d Force =-0.9294162E-02[-0.930E-02,-0.929E-02]  d Ewald  =-0.9294121E-02-0.410E-07


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


    POTLOK:  cpu time      2.8711: real time      2.8801


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.878E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1396
 eigenvalue spectrum of G is  6.3340  0.0424  0.0424


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


    WAVPRE:  cpu time      0.0202: real time      0.1055
    FEWALD:  cpu time      0.0125: real time      0.0126

 real space projection operators:
  total allocation   :      20738.79 KBytes
  max/ min on nodes  :       1243.71        469.23

    ORTHCH:  cpu time      0.5834: real time      0.5860
    POTLOK:  cpu time      2.8790: real time      2.8881
    EDDIAG:  cpu time    279.5065: real time    280.8816
    CHARGE:  cpu time      0.1727: real time      0.1735
 writing wavefunctions
     LOOP+:  cpu time   4588.0613: real time   4615.5702


--------------------------------------- Ionic step       16  -------------------------------------------




--------------------------------------- Iteration     16(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1788: real time      0.1797
    SETDIJ:  cpu time      2.6830: real time      2.6959
    TRIAL :  cpu time    280.8789: real time    282.2167
    CORREC:  cpu time    282.0845: real time    283.3963
    CHARGE:  cpu time      0.1689: real time      0.1698
    --------------------------------------------
      LOOP:  cpu time    566.0071: real time    568.6721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3043360E-04  (-0.3380820E-04)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298608 magnetization       2.8714943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.80536117
  -Hartree energ DENC   =    -27092.41388279
  -exchange      EXHF   =      4808.53031795
  -V(xc)+E(xc)   XCENC  =      1971.02040159
  PAW double counting   =    319221.75588854  -318344.14358881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22091909
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49942467 eV

  energy without entropy =    -2093.49942467  energy(sigma->0) =    -2093.49942467
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1825: real time      0.1832
    SETDIJ:  cpu time      2.6851: real time      2.6944
    TRIAL :  cpu time    311.8404: real time    313.4721
    CORREC:  cpu time    283.7383: real time    284.9902
    CHARGE:  cpu time      0.1702: real time      0.1710
    --------------------------------------------
      LOOP:  cpu time    598.6174: real time    601.5130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3381423E-04  (-0.6371849E-05)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298808 magnetization       2.8714944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.80536117
  -Hartree energ DENC   =    -27092.40776016
  -exchange      EXHF   =      4808.52975285
  -V(xc)+E(xc)   XCENC  =      1971.02015670
  PAW double counting   =    319221.29620221  -318343.68379008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22637794
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49945849 eV

  energy without entropy =    -2093.49945849  energy(sigma->0) =    -2093.49945849
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.6088: real time      4.7651
    SETDIJ:  cpu time      2.9049: real time      2.9448
    TRIAL :  cpu time    369.6771: real time    379.5569
    CORREC:  cpu time    327.5271: real time    339.7559
    CHARGE:  cpu time      0.1705: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time    704.9013: real time    727.2077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6371834E-05  (-0.1479510E-05)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298865 magnetization       2.8714954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.80536117
  -Hartree energ DENC   =    -27092.41195361
  -exchange      EXHF   =      4808.53014441
  -V(xc)+E(xc)   XCENC  =      1971.02033755
  PAW double counting   =    319221.60953428  -318343.99719128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22269414
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49946486 eV

  energy without entropy =    -2093.49946486  energy(sigma->0) =    -2093.49946486
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1818: real time      0.1826
    SETDIJ:  cpu time      2.6776: real time      2.6855
    TRIAL :  cpu time    283.4164: real time    284.5542
    CORREC:  cpu time    284.4381: real time    285.6080
    CHARGE:  cpu time      0.1715: real time      0.1723
    --------------------------------------------
      LOOP:  cpu time    570.8865: real time    573.2109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1478038E-05  (-0.3635952E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298853 magnetization       2.8714951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.80536117
  -Hartree energ DENC   =    -27092.41195632
  -exchange      EXHF   =      4808.53019096
  -V(xc)+E(xc)   XCENC  =      1971.02035704
  PAW double counting   =    319221.78649238  -318344.17417673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22273159
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49946633 eV

  energy without entropy =    -2093.49946633  energy(sigma->0) =    -2093.49946633
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1827: real time      0.1834
    SETDIJ:  cpu time      2.6800: real time      2.6880
    TRIAL :  cpu time    282.2144: real time    283.3702
    CORREC:  cpu time    283.7956: real time    284.9632
    EDDIAG:  cpu time    280.2446: real time    281.3594
    CHARGE:  cpu time      0.1743: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time    849.2925: real time    852.7476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3626865E-06  (-0.1224179E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298834 magnetization       2.8714950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.80536117
  -Hartree energ DENC   =    -27092.41157051
  -exchange      EXHF   =      4808.53016308
  -V(xc)+E(xc)   XCENC  =      1971.02033937
  PAW double counting   =    319221.76309078  -318344.15077646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22306211
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49946670 eV

  energy without entropy =    -2093.49946670  energy(sigma->0) =    -2093.49946670
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9754


 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  -5.0353       2  -5.2475       3  -4.6999       4  -5.3182       5  -5.3597
       6  -5.3619       7  -5.2082       8  -5.3656       9  -5.3321      10  -5.2383
      11  -5.2825      12  -5.3390      13  -5.3470      14  -4.7271      15  -5.3490
      16  -5.3457      17 -70.7502      18 -70.8658      19 -70.9339      20 -70.8034
      21 -70.9005      22 -70.9069      23 -70.9035      24 -70.9338      25 -70.9016
      26 -70.7005      27 -70.8039      28 -70.9161      29 -70.8035      30 -70.9158
      31 -70.8560      32 -82.1251      33 -82.0206      34 -82.0559      35 -82.0580
      36 -82.1777      37 -82.1284      38 -82.1185      39 -82.0801      40 -81.8727
      41 -82.1349      42 -82.1107      43 -82.1402      44 -81.3985      45 -82.1359
      46 -82.1307      47 -82.1697      48 -81.9127      49 -81.4324      50 -82.1041
      51 -82.1249      52 -82.1560      53 -81.9498      54 -82.1448      55 -82.1405
      56 -82.0492      57 -82.1684      58 -81.9820      59 -82.0957      60 -82.0046
      61 -82.1180      62 -82.0704      63 -82.1628      64 -81.1454      65 -81.6018
      66 -81.7560      67 -81.8027      68 -81.7870      69 -81.7444      70 -81.8291
      71 -81.8026      72 -81.7681      73 -81.7889      74 -81.0914      75 -81.8097
      76 -81.7898      77 -81.7666      78 -81.6449      79 -81.7986      80 -63.3478
      81 -63.5730      82 -63.5659      83 -63.5846      84 -62.2056      85 -63.5663
      86 -63.5314      87 -63.5936      88 -63.5809      89 -63.4622      90 -63.5321
      91 -63.4115      92 -63.5944      93 -63.5656      94 -63.4966      95 -63.4996
      96 -64.0252      97 -64.0629      98 -64.3407      99 -64.3940     100 -64.3949
     101 -64.3115     102 -64.4094     103 -64.4176     104 -64.3404     105 -64.3995
     106 -64.0837     107 -64.3975     108 -64.3278     109 -64.3541     110 -64.3130
     111 -64.4161     112 -63.3669     113 -62.2032     114 -63.4777     115 -63.4521
     116 -63.4989     117 -63.3856     118 -63.4749     119 -63.4991     120 -63.4370
     121 -63.5147     122 -63.3740     123 -63.3874     124 -63.3408     125 -63.4618
     126 -63.3622     127 -63.4971     128 -64.0165     129 -64.1513     130 -64.2687
     131 -64.2316     132 -64.2629     133 -64.2232     134 -64.3154     135 -64.2902
     136 -64.2713     137 -64.2845     138 -63.9280     139 -64.3079     140 -64.2648
     141 -64.2893     142 -63.9227     143 -64.2737     144 -62.0236     145 -63.0981
     146 -63.1734     147 -63.2918     148 -63.2297     149 -63.2199     150 -63.2664
     151 -63.2718     152 -63.2592     153 -63.2433     154 -62.9259     155 -63.2510
     156 -63.2473     157 -63.1581     158 -63.1971     159 -63.2186     160 -64.2100
     161 -64.0133     162 -64.2059     163 -64.2036     164 -64.3114     165 -64.2264
     166 -64.2648     167 -64.2692     168 -64.1225     169 -64.2961     170 -64.1966
     171 -64.2777     172 -63.9664     173 -64.2516     174 -64.2479     175 -64.3189
     176 -63.1974     177 -63.2537     178 -61.9106     179 -63.2646     180 -63.2449
     181 -63.2455     182 -63.1392     183 -63.2510     184 -62.9650     185 -63.1401
     186 -63.2341     187 -63.2661     188 -63.2246     189 -63.1558     190 -63.2622
     191 -63.2047     192 -64.2572     193 -64.3885     194 -64.1956     195 -64.3261
     196 -64.3081     197 -64.3666     198 -64.2930     199 -64.3725     200 -64.3093
     201 -64.0538     202 -64.3635     203 -64.3401     204 -64.3559     205 -63.9964
     206 -64.3786     207 -64.3639     208 -36.5492



 E-fermi :   2.3205     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2955892906

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7820      1.00000
      3     -23.7383      1.00000
      4     -23.6812      1.00000
      5     -23.6707      1.00000
      6     -23.6446      1.00000
      7     -23.5525      1.00000
      8     -23.5018      1.00000
      9     -23.4012      1.00000
     10     -23.3693      1.00000
     11     -23.3397      1.00000
     12     -23.3124      1.00000
     13     -23.2931      1.00000
     14     -23.2598      1.00000
     15     -23.2326      1.00000
     16     -23.2151      1.00000
     17     -23.1044      1.00000
     18     -23.0721      1.00000
     19     -23.0507      1.00000
     20     -23.0371      1.00000
     21     -23.0274      1.00000
     22     -23.0091      1.00000
     23     -23.0004      1.00000
     24     -22.9741      1.00000
     25     -22.9215      1.00000
     26     -22.8887      1.00000
     27     -22.8766      1.00000
     28     -22.8697      1.00000
     29     -22.6588      1.00000
     30     -22.6077      1.00000
     31     -22.5789      1.00000
     32     -22.5185      1.00000
     33     -22.4803      1.00000
     34     -22.4268      1.00000
     35     -22.4089      1.00000
     36     -22.3729      1.00000
     37     -22.3614      1.00000
     38     -22.3302      1.00000
     39     -22.3052      1.00000
     40     -22.2954      1.00000
     41     -22.2833      1.00000
     42     -22.2715      1.00000
     43     -22.2316      1.00000
     44     -22.1956      1.00000
     45     -21.9341      1.00000
     46     -21.9299      1.00000
     47     -21.9293      1.00000
     48     -21.9190      1.00000
     49     -21.9132      1.00000
     50     -21.9118      1.00000
     51     -21.8965      1.00000
     52     -21.8949      1.00000
     53     -21.8928      1.00000
     54     -21.8927      1.00000
     55     -21.8728      1.00000
     56     -21.8707      1.00000
     57     -21.8510      1.00000
     58     -21.8177      1.00000
     59     -21.7749      1.00000
     60     -21.7592      1.00000
     61     -21.7386      1.00000
     62     -21.7259      1.00000
     63     -21.7075      1.00000
     64     -21.6901      1.00000
     65     -21.6300      1.00000
     66     -21.5863      1.00000
     67     -21.5685      1.00000
     68     -21.5602      1.00000
     69     -21.5441      1.00000
     70     -21.4862      1.00000
     71     -21.4713      1.00000
     72     -21.4648      1.00000
     73     -21.4550      1.00000
     74     -21.4422      1.00000
     75     -21.4312      1.00000
     76     -21.4107      1.00000
     77     -21.3844      1.00000
     78     -21.3699      1.00000
     79     -21.3497      1.00000
     80     -21.3060      1.00000
     81     -21.2555      1.00000
     82     -21.2172      1.00000
     83     -21.1930      1.00000
     84     -21.1629      1.00000
     85     -21.1429      1.00000
     86     -21.1389      1.00000
     87     -21.1304      1.00000
     88     -21.1085      1.00000
     89     -21.1042      1.00000
     90     -21.0945      1.00000
     91     -21.0875      1.00000
     92     -21.0767      1.00000
     93     -21.0706      1.00000
     94     -21.0578      1.00000
     95     -21.0493      1.00000
     96     -21.0451      1.00000
     97     -21.0377      1.00000
     98     -21.0262      1.00000
     99     -21.0203      1.00000
    100     -21.0162      1.00000
    101     -21.0078      1.00000
    102     -20.9859      1.00000
    103     -20.9819      1.00000
    104     -20.9801      1.00000
    105     -20.9610      1.00000
    106     -20.9536      1.00000
    107     -20.9356      1.00000
    108     -20.9081      1.00000
    109     -20.8533      1.00000
    110     -20.8476      1.00000
    111     -20.8192      1.00000
    112     -20.8179      1.00000
    113     -20.8036      1.00000
    114     -20.7992      1.00000
    115     -20.7880      1.00000
    116     -20.7407      1.00000
    117     -20.6865      1.00000
    118     -20.6740      1.00000
    119     -20.6430      1.00000
    120     -20.6337      1.00000
    121     -20.6209      1.00000
    122     -20.6197      1.00000
    123     -20.6149      1.00000
    124     -20.6035      1.00000
    125     -20.0032      1.00000
    126     -19.8942      1.00000
    127     -19.7274      1.00000
    128     -19.5787      1.00000
    129     -13.6475      1.00000
    130     -13.6410      1.00000
    131     -13.6379      1.00000
    132     -13.6267      1.00000
    133     -13.6236      1.00000
    134     -13.6224      1.00000
    135     -13.6199      1.00000
    136     -13.6170      1.00000
    137     -13.6130      1.00000
    138     -13.6116      1.00000
    139     -13.6093      1.00000
    140     -13.6031      1.00000
    141     -13.5999      1.00000
    142     -13.5984      1.00000
    143     -13.5928      1.00000
    144     -13.5902      1.00000
    145     -13.5809      1.00000
    146     -13.5746      1.00000
    147     -13.5718      1.00000
    148     -13.5685      1.00000
    149     -13.5651      1.00000
    150     -13.5643      1.00000
    151     -13.5541      1.00000
    152     -13.5497      1.00000
    153     -13.5490      1.00000
    154     -13.5427      1.00000
    155     -13.5355      1.00000
    156     -13.5345      1.00000
    157     -13.5297      1.00000
    158     -13.5278      1.00000
    159     -13.5204      1.00000
    160     -13.4992      1.00000
    161     -13.4958      1.00000
    162     -13.4871      1.00000
    163     -13.4835      1.00000
    164     -13.4653      1.00000
    165     -13.4623      1.00000
    166     -13.4434      1.00000
    167     -13.4139      1.00000
    168     -13.3306      1.00000
    169     -13.3121      1.00000
    170     -13.2192      1.00000
    171     -13.0352      1.00000
    172     -13.0098      1.00000
    173     -12.9883      1.00000
    174     -12.9854      1.00000
    175     -12.9502      1.00000
    176     -12.9046      1.00000
    177     -11.5981      1.00000
    178     -11.4492      1.00000
    179     -11.4223      1.00000
    180     -11.3083      1.00000
    181     -11.0278      1.00000
    182     -10.9176      1.00000
    183     -10.8882      1.00000
    184     -10.8253      1.00000
    185     -10.7846      1.00000
    186     -10.7797      1.00000
    187     -10.7255      1.00000
    188     -10.6891      1.00000
    189     -10.6186      1.00000
    190     -10.5934      1.00000
    191     -10.5797      1.00000
    192     -10.4521      1.00000
    193     -10.2026      1.00000
    194     -10.1370      1.00000
    195     -10.0958      1.00000
    196     -10.0708      1.00000
    197     -10.0079      1.00000
    198      -9.9854      1.00000
    199      -9.9540      1.00000
    200      -9.8978      1.00000
    201      -9.8685      1.00000
    202      -9.8279      1.00000
    203      -9.7770      1.00000
    204      -9.7180      1.00000
    205      -9.2611      1.00000
    206      -9.0906      1.00000
    207      -8.9770      1.00000
    208      -8.9735      1.00000
    209      -8.9416      1.00000
    210      -8.9051      1.00000
    211      -8.8728      1.00000
    212      -8.8367      1.00000
    213      -8.8027      1.00000
    214      -8.7739      1.00000
    215      -8.7246      1.00000
    216      -8.6682      1.00000
    217      -8.5824      1.00000
    218      -8.4867      1.00000
    219      -8.4143      1.00000
    220      -8.3905      1.00000
    221      -8.2253      1.00000
    222      -8.1682      1.00000
    223      -8.1207      1.00000
    224      -8.0660      1.00000
    225      -8.0391      1.00000
    226      -8.0303      1.00000
    227      -8.0128      1.00000
    228      -8.0088      1.00000
    229      -7.9808      1.00000
    230      -7.9609      1.00000
    231      -7.9474      1.00000
    232      -7.9265      1.00000
    233      -7.8888      1.00000
    234      -7.8803      1.00000
    235      -7.8648      1.00000
    236      -7.8539      1.00000
    237      -7.8288      1.00000
    238      -7.8056      1.00000
    239      -7.7680      1.00000
    240      -7.7481      1.00000
    241      -7.7229      1.00000
    242      -7.7128      1.00000
    243      -7.6502      1.00000
    244      -7.6135      1.00000
    245      -7.6040      1.00000
    246      -7.5646      1.00000
    247      -7.5400      1.00000
    248      -7.5071      1.00000
    249      -7.4898      1.00000
    250      -7.4721      1.00000
    251      -7.4539      1.00000
    252      -7.3903      1.00000
    253      -7.3352      1.00000
    254      -7.3083      1.00000
    255      -7.2937      1.00000
    256      -6.9028      1.00000
    257      -6.8975      1.00000
    258      -6.8744      1.00000
    259      -6.8592      1.00000
    260      -6.8487      1.00000
    261      -6.8380      1.00000
    262      -6.8131      1.00000
    263      -6.8023      1.00000
    264      -6.7838      1.00000
    265      -6.7625      1.00000
    266      -6.7119      1.00000
    267      -6.7025      1.00000
    268      -6.6704      1.00000
    269      -6.6628      1.00000
    270      -6.6523      1.00000
    271      -6.6364      1.00000
    272      -6.6103      1.00000
    273      -6.5880      1.00000
    274      -6.5602      1.00000
    275      -6.5141      1.00000
    276      -6.4983      1.00000
    277      -6.4821      1.00000
    278      -6.4620      1.00000
    279      -6.4507      1.00000
    280      -6.4302      1.00000
    281      -6.4153      1.00000
    282      -6.4002      1.00000
    283      -6.3846      1.00000
    284      -6.3519      1.00000
    285      -6.3326      1.00000
    286      -6.3294      1.00000
    287      -6.3105      1.00000
    288      -6.3019      1.00000
    289      -6.2676      1.00000
    290      -6.2311      1.00000
    291      -6.2218      1.00000
    292      -6.2116      1.00000
    293      -6.1955      1.00000
    294      -6.1791      1.00000
    295      -6.1589      1.00000
    296      -6.1460      1.00000
    297      -6.1326      1.00000
    298      -6.0886      1.00000
    299      -6.0732      1.00000
    300      -6.0561      1.00000
    301      -6.0128      1.00000
    302      -5.9472      1.00000
    303      -5.9182      1.00000
    304      -5.9076      1.00000
    305      -5.8481      1.00000
    306      -5.8348      1.00000
    307      -5.7958      1.00000
    308      -5.7526      1.00000
    309      -5.7092      1.00000
    310      -5.6668      1.00000
    311      -5.6349      1.00000
    312      -5.5724      1.00000
    313      -5.5390      1.00000
    314      -5.5284      1.00000
    315      -5.4994      1.00000
    316      -5.4821      1.00000
    317      -5.4559      1.00000
    318      -5.4324      1.00000
    319      -5.4191      1.00000
    320      -5.4083      1.00000
    321      -5.3812      1.00000
    322      -5.3641      1.00000
    323      -5.3301      1.00000
    324      -5.3220      1.00000
    325      -5.2667      1.00000
    326      -5.2515      1.00000
    327      -5.2231      1.00000
    328      -5.1946      1.00000
    329      -5.1776      1.00000
    330      -5.1416      1.00000
    331      -5.1187      1.00000
    332      -5.0746      1.00000
    333      -5.0658      1.00000
    334      -5.0577      1.00000
    335      -5.0370      1.00000
    336      -5.0215      1.00000
    337      -5.0097      1.00000
    338      -4.9920      1.00000
    339      -4.9765      1.00000
    340      -4.9561      1.00000
    341      -4.9350      1.00000
    342      -4.9177      1.00000
    343      -4.9115      1.00000
    344      -4.8777      1.00000
    345      -4.8668      1.00000
    346      -4.8629      1.00000
    347      -4.8480      1.00000
    348      -4.8326      1.00000
    349      -4.8196      1.00000
    350      -4.8119      1.00000
    351      -4.7915      1.00000
    352      -4.7841      1.00000
    353      -4.7650      1.00000
    354      -4.7534      1.00000
    355      -4.7397      1.00000
    356      -4.7200      1.00000
    357      -4.7156      1.00000
    358      -4.6895      1.00000
    359      -4.6829      1.00000
    360      -4.6699      1.00000
    361      -4.6452      1.00000
    362      -4.6301      1.00000
    363      -4.6082      1.00000
    364      -4.6012      1.00000
    365      -4.5934      1.00000
    366      -4.5777      1.00000
    367      -4.5722      1.00000
    368      -4.5348      1.00000
    369      -4.5263      1.00000
    370      -4.5140      1.00000
    371      -4.5058      1.00000
    372      -4.5013      1.00000
    373      -4.4883      1.00000
    374      -4.4851      1.00000
    375      -4.4793      1.00000
    376      -4.4649      1.00000
    377      -4.4607      1.00000
    378      -4.4475      1.00000
    379      -4.4282      1.00000
    380      -4.4190      1.00000
    381      -4.4146      1.00000
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    383      -4.3686      1.00000
    384      -4.3448      1.00000
    385      -4.3380      1.00000
    386      -4.3275      1.00000
    387      -4.2970      1.00000
    388      -4.2800      1.00000
    389      -4.2703      1.00000
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    393      -4.2148      1.00000
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    400      -4.1044      1.00000
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    644       9.9725      0.00000
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    678      10.6295      0.00000
    679      10.6675      0.00000
    680      10.6859      0.00000
 Fermi energy:         2.3205221487

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7819      1.00000
      3     -23.7382      1.00000
      4     -23.6809      1.00000
      5     -23.6707      1.00000
      6     -23.6445      1.00000
      7     -23.5520      1.00000
      8     -23.5011      1.00000
      9     -23.4011      1.00000
     10     -23.3692      1.00000
     11     -23.3397      1.00000
     12     -23.3122      1.00000
     13     -23.2927      1.00000
     14     -23.2596      1.00000
     15     -23.2321      1.00000
     16     -23.2139      1.00000
     17     -23.1044      1.00000
     18     -23.0721      1.00000
     19     -23.0507      1.00000
     20     -23.0370      1.00000
     21     -23.0273      1.00000
     22     -23.0079      1.00000
     23     -23.0003      1.00000
     24     -22.9739      1.00000
     25     -22.9203      1.00000
     26     -22.8877      1.00000
     27     -22.8746      1.00000
     28     -22.8672      1.00000
     29     -22.6587      1.00000
     30     -22.6071      1.00000
     31     -22.5787      1.00000
     32     -22.5176      1.00000
     33     -22.4801      1.00000
     34     -22.4266      1.00000
     35     -22.4089      1.00000
     36     -22.3729      1.00000
     37     -22.3613      1.00000
     38     -22.3296      1.00000
     39     -22.3046      1.00000
     40     -22.2944      1.00000
     41     -22.2811      1.00000
     42     -22.2701      1.00000
     43     -22.2298      1.00000
     44     -22.1933      1.00000
     45     -21.9341      1.00000
     46     -21.9299      1.00000
     47     -21.9293      1.00000
     48     -21.9190      1.00000
     49     -21.9132      1.00000
     50     -21.9117      1.00000
     51     -21.8965      1.00000
     52     -21.8949      1.00000
     53     -21.8928      1.00000
     54     -21.8927      1.00000
     55     -21.8728      1.00000
     56     -21.8707      1.00000
     57     -21.8510      1.00000
     58     -21.8176      1.00000
     59     -21.7746      1.00000
     60     -21.7583      1.00000
     61     -21.7378      1.00000
     62     -21.7249      1.00000
     63     -21.7064      1.00000
     64     -21.6894      1.00000
     65     -21.6288      1.00000
     66     -21.5861      1.00000
     67     -21.5683      1.00000
     68     -21.5601      1.00000
     69     -21.5439      1.00000
     70     -21.4860      1.00000
     71     -21.4711      1.00000
     72     -21.4648      1.00000
     73     -21.4549      1.00000
     74     -21.4421      1.00000
     75     -21.4311      1.00000
     76     -21.4106      1.00000
     77     -21.3843      1.00000
     78     -21.3697      1.00000
     79     -21.3495      1.00000
     80     -21.3057      1.00000
     81     -21.2553      1.00000
     82     -21.2172      1.00000
     83     -21.1929      1.00000
     84     -21.1628      1.00000
     85     -21.1428      1.00000
     86     -21.1388      1.00000
     87     -21.1303      1.00000
     88     -21.1085      1.00000
     89     -21.1041      1.00000
     90     -21.0943      1.00000
     91     -21.0875      1.00000
     92     -21.0765      1.00000
     93     -21.0704      1.00000
     94     -21.0578      1.00000
     95     -21.0492      1.00000
     96     -21.0450      1.00000
     97     -21.0377      1.00000
     98     -21.0261      1.00000
     99     -21.0202      1.00000
    100     -21.0162      1.00000
    101     -21.0076      1.00000
    102     -20.9859      1.00000
    103     -20.9818      1.00000
    104     -20.9797      1.00000
    105     -20.9604      1.00000
    106     -20.9533      1.00000
    107     -20.9351      1.00000
    108     -20.9078      1.00000
    109     -20.8533      1.00000
    110     -20.8475      1.00000
    111     -20.8191      1.00000
    112     -20.8178      1.00000
    113     -20.8034      1.00000
    114     -20.7990      1.00000
    115     -20.7879      1.00000
    116     -20.7370      1.00000
    117     -20.6865      1.00000
    118     -20.6740      1.00000
    119     -20.6430      1.00000
    120     -20.6337      1.00000
    121     -20.6208      1.00000
    122     -20.6190      1.00000
    123     -20.6148      1.00000
    124     -20.5986      1.00000
    125     -19.8999      1.00000
    126     -19.7861      1.00000
    127     -19.6176      1.00000
    128     -19.4656      1.00000
    129     -13.6475      1.00000
    130     -13.6410      1.00000
    131     -13.6379      1.00000
    132     -13.6267      1.00000
    133     -13.6236      1.00000
    134     -13.6224      1.00000
    135     -13.6199      1.00000
    136     -13.6170      1.00000
    137     -13.6130      1.00000
    138     -13.6116      1.00000
    139     -13.6093      1.00000
    140     -13.6031      1.00000
    141     -13.5999      1.00000
    142     -13.5984      1.00000
    143     -13.5928      1.00000
    144     -13.5902      1.00000
    145     -13.5809      1.00000
    146     -13.5746      1.00000
    147     -13.5718      1.00000
    148     -13.5685      1.00000
    149     -13.5651      1.00000
    150     -13.5643      1.00000
    151     -13.5541      1.00000
    152     -13.5497      1.00000
    153     -13.5490      1.00000
    154     -13.5427      1.00000
    155     -13.5355      1.00000
    156     -13.5345      1.00000
    157     -13.5297      1.00000
    158     -13.5278      1.00000
    159     -13.5204      1.00000
    160     -13.4992      1.00000
    161     -13.4958      1.00000
    162     -13.4871      1.00000
    163     -13.4835      1.00000
    164     -13.4653      1.00000
    165     -13.4623      1.00000
    166     -13.4434      1.00000
    167     -13.4138      1.00000
    168     -13.3303      1.00000
    169     -13.3118      1.00000
    170     -13.2180      1.00000
    171     -13.0353      1.00000
    172     -13.0098      1.00000
    173     -12.9881      1.00000
    174     -12.9854      1.00000
    175     -12.9501      1.00000
    176     -12.9046      1.00000
    177     -11.5978      1.00000
    178     -11.4484      1.00000
    179     -11.4218      1.00000
    180     -11.3070      1.00000
    181     -11.0277      1.00000
    182     -10.9165      1.00000
    183     -10.8881      1.00000
    184     -10.8250      1.00000
    185     -10.7845      1.00000
    186     -10.7784      1.00000
    187     -10.7241      1.00000
    188     -10.6884      1.00000
    189     -10.6169      1.00000
    190     -10.5915      1.00000
    191     -10.5781      1.00000
    192     -10.4496      1.00000
    193     -10.2023      1.00000
    194     -10.1351      1.00000
    195     -10.0953      1.00000
    196     -10.0678      1.00000
    197     -10.0078      1.00000
    198      -9.9831      1.00000
    199      -9.9516      1.00000
    200      -9.8977      1.00000
    201      -9.8644      1.00000
    202      -9.8275      1.00000
    203      -9.7734      1.00000
    204      -9.7147      1.00000
    205      -9.2600      1.00000
    206      -9.0896      1.00000
    207      -8.9768      1.00000
    208      -8.9731      1.00000
    209      -8.9412      1.00000
    210      -8.9050      1.00000
    211      -8.8720      1.00000
    212      -8.8329      1.00000
    213      -8.8013      1.00000
    214      -8.7714      1.00000
    215      -8.7204      1.00000
    216      -8.6658      1.00000
    217      -8.5787      1.00000
    218      -8.4857      1.00000
    219      -8.4121      1.00000
    220      -8.3887      1.00000
    221      -8.2236      1.00000
    222      -8.1658      1.00000
    223      -8.1200      1.00000
    224      -8.0659      1.00000
    225      -8.0390      1.00000
    226      -8.0301      1.00000
    227      -8.0124      1.00000
    228      -8.0087      1.00000
    229      -7.9802      1.00000
    230      -7.9593      1.00000
    231      -7.9471      1.00000
    232      -7.9258      1.00000
    233      -7.8884      1.00000
    234      -7.8800      1.00000
    235      -7.8646      1.00000
    236      -7.8532      1.00000
    237      -7.8268      1.00000
    238      -7.8047      1.00000
    239      -7.7666      1.00000
    240      -7.7479      1.00000
    241      -7.7211      1.00000
    242      -7.7109      1.00000
    243      -7.6494      1.00000
    244      -7.6122      1.00000
    245      -7.6036      1.00000
    246      -7.5637      1.00000
    247      -7.5392      1.00000
    248      -7.5062      1.00000
    249      -7.4895      1.00000
    250      -7.4716      1.00000
    251      -7.4529      1.00000
    252      -7.3846      1.00000
    253      -7.3320      1.00000
    254      -7.3054      1.00000
    255      -7.2910      1.00000
    256      -6.9027      1.00000
    257      -6.8974      1.00000
    258      -6.8743      1.00000
    259      -6.8590      1.00000
    260      -6.8482      1.00000
    261      -6.8379      1.00000
    262      -6.8129      1.00000
    263      -6.8018      1.00000
    264      -6.7834      1.00000
    265      -6.7621      1.00000
    266      -6.7114      1.00000
    267      -6.7017      1.00000
    268      -6.6698      1.00000
    269      -6.6621      1.00000
    270      -6.6519      1.00000
    271      -6.6357      1.00000
    272      -6.6099      1.00000
    273      -6.5850      1.00000
    274      -6.5592      1.00000
    275      -6.5128      1.00000
    276      -6.4981      1.00000
    277      -6.4818      1.00000
    278      -6.4599      1.00000
    279      -6.4487      1.00000
    280      -6.4245      1.00000
    281      -6.4131      1.00000
    282      -6.3993      1.00000
    283      -6.3817      1.00000
    284      -6.3478      1.00000
    285      -6.3305      1.00000
    286      -6.3283      1.00000
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    547      -2.0099      1.00000
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    569       7.2964      0.00000
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    574       7.5756      0.00000
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    578       8.3162      0.00000
    579       8.3299      0.00000
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    581       8.3794      0.00000
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    668      10.4802      0.00000
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    670      10.5170      0.00000
    671      10.5413      0.00000
    672      10.5459      0.00000
    673      10.5683      0.00000
    674      10.5815      0.00000
    675      10.6021      0.00000
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    677      10.6260      0.00000
    678      10.6570      0.00000
    679      10.6865      0.00000
    680      10.7035      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.079
  0.182   2.592  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.079  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.055   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.894
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.558   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.698   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.264
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.701   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.749   0.000   5.306
  138        1.555   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.293
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001
   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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000  -0.000   0.000  -0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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  -0.000   0.000  -0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000   0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.631   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    521.2989: real time    523.3997
    FORNL :  cpu time      0.8341: real time      0.8386
    STRESS:  cpu time      2.4880: real time      2.4998
    FORCOR:  cpu time      0.1947: real time      0.1954
    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  -14574.78277-13305.17994-14593.50455   298.68747  -194.43169   907.37745
  Hartree  8665.84614  9790.51491  8636.05083   186.72985  -162.87842   714.28746
  E(xc)   -3265.50691 -3261.20139 -3264.09489    -1.15377    -0.13435     0.29111
  Local   -9926.74890-12301.60697 -9852.63392  -484.35538   363.54261 -1618.27698
  n-local  -524.27892  -580.50190  -546.44721    15.00609     1.01468    -2.25565
  augment   648.52125   655.88260   648.77784    -3.30647     0.35148    -1.09337
  Kinetic 19640.41981 19656.61523 19643.70264    -6.93539     3.32473    -1.88504
  Fock    -3096.99428 -3093.44479 -3094.36468    -1.12990    -1.45007     1.21431
  -------------------------------------------------------------------------------------
  Total     -36.30421   -41.70187   -25.29356     3.54250     9.33897    -0.34071
  in kB     -19.19188   -22.04531   -13.37121     1.87271     4.93696    -0.18012
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.117E+01 -.446E+02 0.292E+02   -.145E+01 0.429E+02 -.289E+02   0.204E+00 0.123E+01 -.210E+00
   -.364E+01 -.748E+01 0.955E+01   0.327E+01 0.706E+01 -.950E+01   0.272E+00 0.312E+00 -.445E-01
   -.295E+02 0.479E+02 0.330E+02   0.282E+02 -.463E+02 -.324E+02   0.956E+00 -.117E+01 -.506E+00
   0.117E+01 -.113E+02 0.298E+02   -.146E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.797E+01 -.750E+01 0.341E+02   -.819E+01 0.721E+01 -.335E+02   0.159E+00 0.218E+00 -.433E+00
   0.966E+01 -.279E+01 0.210E+02   -.996E+01 0.248E+01 -.206E+02   0.222E+00 0.232E+00 -.292E+00
   0.187E+02 0.332E+01 0.225E+02   -.189E+02 -.336E+01 -.221E+02   0.144E+00 0.279E-01 -.302E+00
   0.833E+01 -.710E+01 0.298E+02   -.861E+01 0.682E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.684E+01 -.486E+01 -.216E+02   -.634E+01 0.487E+01 0.212E+02   -.364E+00 -.877E-02 0.306E+00
   0.789E+01 0.114E+02 -.311E+02   -.750E+01 -.111E+02 0.304E+02   -.286E+00 -.208E+00 0.527E+00
   -.837E+01 0.210E+02 -.187E+02   0.856E+01 -.204E+02 0.184E+02   -.134E+00 -.439E+00 0.249E+00
   -.427E+00 0.671E+01 -.274E+02   0.775E+00 -.641E+01 0.268E+02   -.257E+00 -.228E+00 0.430E+00
   -.187E+02 -.686E+01 -.169E+02   0.188E+02 0.697E+01 0.166E+02   -.756E-01 -.788E-01 0.177E+00
   -.249E+02 0.205E+02 -.788E+02   0.244E+02 -.197E+02 0.767E+02   0.371E+00 -.557E+00 0.151E+01
   -.265E+01 0.120E+02 -.280E+02   0.295E+01 -.116E+02 0.276E+02   -.216E+00 -.302E+00 0.316E+00
   -.811E+01 -.267E+01 -.252E+02   0.836E+01 0.282E+01 0.246E+02   -.180E+00 -.116E+00 0.421E+00
   -.181E+02 -.737E+00 -.588E+01   0.170E+02 0.107E+01 0.513E+01   0.124E+01 -.344E+00 0.780E+00
   -.135E+02 -.775E+01 -.589E+01   0.128E+02 0.707E+01 0.484E+01   0.721E+00 0.744E+00 0.110E+01
   -.127E+02 -.771E+01 -.675E+01   0.119E+02 0.695E+01 0.606E+01   0.855E+00 0.824E+00 0.716E+00
   -.764E+01 -.885E+01 -.387E+01   0.760E+01 0.797E+01 0.335E+01   0.359E-01 0.943E+00 0.536E+00
   -.983E+01 -.681E+01 -.849E+01   0.919E+01 0.626E+01 0.753E+01   0.675E+00 0.595E+00 0.997E+00
   -.102E+02 -.561E+01 -.411E+01   0.943E+01 0.488E+01 0.333E+01   0.767E+00 0.792E+00 0.808E+00
   -.120E+02 -.587E+01 -.431E+01   0.112E+02 0.521E+01 0.363E+01   0.864E+00 0.724E+00 0.706E+00
   0.128E+02 0.840E+01 0.575E+01   -.120E+02 -.767E+01 -.484E+01   -.786E+00 -.792E+00 -.953E+00
   0.128E+02 0.478E+01 0.637E+01   -.120E+02 -.419E+01 -.567E+01   -.821E+00 -.645E+00 -.727E+00
   0.121E+02 0.451E+01 0.621E+01   -.113E+02 -.403E+01 -.536E+01   -.864E+00 -.532E+00 -.873E+00
   0.128E+02 0.924E+01 0.546E+01   -.119E+02 -.839E+01 -.475E+01   -.871E+00 -.919E+00 -.741E+00
   0.121E+02 0.835E+01 0.358E+01   -.113E+02 -.768E+01 -.293E+01   -.914E+00 -.727E+00 -.664E+00
   0.105E+02 0.277E+01 0.436E+01   -.970E+01 -.220E+01 -.364E+01   -.860E+00 -.620E+00 -.748E+00
   0.141E+02 0.633E+01 0.655E+01   -.132E+02 -.569E+01 -.575E+01   -.991E+00 -.695E+00 -.833E+00
   0.130E+02 0.765E+01 0.337E+01   -.122E+02 -.711E+01 -.278E+01   -.869E+00 -.582E+00 -.608E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.143E+02 0.204E+02   -.200E+01 0.154E+00 0.138E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.201E+01 0.226E+00 0.304E+00
   -.223E+02 -.123E+02 -.143E+02   0.241E+02 0.127E+02 0.143E+02   -.170E+01 -.444E+00 0.442E-01
   -.218E+02 -.797E+01 -.231E+02   0.241E+02 0.815E+01 0.225E+02   -.227E+01 -.175E+00 0.610E+00
   -.189E+02 -.998E+01 -.184E+02   0.210E+02 0.102E+02 0.176E+02   -.206E+01 -.235E+00 0.733E+00
   -.151E+02 -.139E+02 -.161E+02   0.173E+02 0.141E+02 0.155E+02   -.213E+01 -.183E+00 0.617E+00
   -.171E+02 -.138E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.438E+00 0.554E+00
   -.156E+02 -.109E+02 -.169E+02   0.178E+02 0.113E+02 0.163E+02   -.216E+01 -.377E+00 0.611E+00
   0.192E+02 0.905E+01 0.201E+02   -.214E+02 -.983E+01 -.196E+02   0.211E+01 0.774E+00 -.588E+00
   0.222E+02 0.125E+02 0.195E+02   -.242E+02 -.128E+02 -.184E+02   0.190E+01 0.258E+00 -.114E+01
   0.173E+02 0.153E+02 0.197E+02   -.194E+02 -.152E+02 -.192E+02   0.202E+01 -.531E-01 -.447E+00
   0.200E+02 0.132E+02 0.172E+02   -.219E+02 -.135E+02 -.168E+02   0.192E+01 0.267E+00 -.413E+00
   0.433E+00 0.389E+01 0.216E+02   -.640E+01 -.675E+01 -.200E+02   0.587E+01 0.283E+01 -.158E+01
   0.192E+02 0.103E+02 0.168E+02   -.212E+02 -.106E+02 -.163E+02   0.201E+01 0.284E+00 -.486E+00
   0.207E+02 0.120E+02 0.203E+02   -.229E+02 -.122E+02 -.196E+02   0.217E+01 0.268E+00 -.617E+00
   0.184E+02 0.120E+02 0.172E+02   -.205E+02 -.124E+02 -.166E+02   0.205E+01 0.336E+00 -.593E+00
   -.705E+01 0.222E+01 -.222E+02   0.973E+01 -.327E+01 0.207E+02   -.265E+01 0.105E+01 0.148E+01
   0.617E+01 0.329E+01 -.331E+02   0.505E+00 -.419E+01 0.290E+02   -.658E+01 0.890E+00 0.408E+01
   -.108E+02 0.122E+02 -.239E+02   0.130E+02 -.119E+02 0.217E+02   -.223E+01 -.287E+00 0.224E+01
   -.121E+02 0.668E+01 -.265E+02   0.143E+02 -.650E+01 0.238E+02   -.218E+01 -.174E+00 0.265E+01
   -.844E+01 0.747E+01 -.255E+02   0.106E+02 -.745E+01 0.228E+02   -.210E+01 -.273E-01 0.260E+01
   -.139E+02 0.736E+01 -.300E+02   0.148E+02 -.763E+01 0.264E+02   -.859E+00 0.260E+00 0.353E+01
   -.541E+01 0.116E+02 -.243E+02   0.779E+01 -.113E+02 0.215E+02   -.234E+01 -.243E+00 0.270E+01
   -.575E+01 0.110E+02 -.241E+02   0.796E+01 -.106E+02 0.215E+02   -.218E+01 -.367E+00 0.253E+01
   0.111E+02 -.132E+02 0.271E+02   -.133E+02 0.128E+02 -.247E+02   0.212E+01 0.408E+00 -.237E+01
   0.104E+02 -.849E+01 0.210E+02   -.127E+02 0.844E+01 -.186E+02   0.223E+01 0.544E-01 -.237E+01
   0.516E+01 -.439E+01 0.238E+02   -.756E+01 0.449E+01 -.216E+02   0.237E+01 -.895E-01 -.219E+01
   0.578E+01 -.113E+02 0.262E+02   -.849E+01 0.110E+02 -.235E+02   0.267E+01 0.306E+00 -.261E+01
   0.364E+01 -.154E+02 0.254E+02   -.616E+01 0.145E+02 -.229E+02   0.249E+01 0.901E+00 -.244E+01
   0.678E+01 -.643E+01 0.263E+02   -.915E+01 0.630E+01 -.237E+02   0.232E+01 0.127E+00 -.257E+01
   0.119E+02 -.688E+01 0.275E+02   -.141E+02 0.685E+01 -.246E+02   0.221E+01 0.358E-01 -.281E+01
   0.825E+01 -.106E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.213E+01 0.125E+00 -.269E+01
   0.332E+01 -.142E+02 0.855E+01   -.646E+01 0.138E+02 -.225E+01   0.309E+01 0.332E+00 -.620E+01
   -.554E+01 -.714E+01 -.123E+02   0.235E+01 0.584E+01 0.148E+02   0.315E+01 0.128E+01 -.244E+01
   -.439E+00 -.138E+02 -.158E+02   -.270E+01 0.120E+02 0.179E+02   0.309E+01 0.180E+01 -.203E+01
   0.131E+01 -.194E+02 -.135E+02   -.430E+01 0.172E+02 0.152E+02   0.294E+01 0.223E+01 -.166E+01
   0.172E+01 -.215E+02 -.114E+02   -.487E+01 0.194E+02 0.133E+02   0.309E+01 0.205E+01 -.186E+01
   0.547E+01 -.160E+02 -.129E+02   -.870E+01 0.141E+02 0.148E+02   0.317E+01 0.188E+01 -.183E+01
   0.246E+01 -.132E+02 -.107E+02   -.581E+01 0.112E+02 0.128E+02   0.330E+01 0.195E+01 -.206E+01
   0.107E+01 -.177E+02 -.108E+02   -.454E+01 0.157E+02 0.128E+02   0.342E+01 0.191E+01 -.193E+01
   -.117E+01 0.141E+02 0.159E+02   0.450E+01 -.123E+02 -.175E+02   -.328E+01 -.184E+01 0.163E+01
   -.459E+00 0.155E+02 0.993E+01   0.356E+01 -.135E+02 -.118E+02   -.305E+01 -.199E+01 0.187E+01
   0.145E+02 0.210E+02 0.202E+02   -.692E+01 -.185E+02 -.208E+02   -.743E+01 -.250E+01 0.604E+00
   -.144E+01 0.159E+02 0.102E+02   0.472E+01 -.143E+02 -.123E+02   -.322E+01 -.153E+01 0.205E+01
   0.430E+00 0.157E+02 0.137E+02   0.284E+01 -.139E+02 -.157E+02   -.322E+01 -.186E+01 0.193E+01
   -.265E+01 0.186E+02 0.815E+01   0.596E+01 -.167E+02 -.105E+02   -.327E+01 -.183E+01 0.236E+01
   -.267E+01 0.265E+02 0.147E+02   0.513E+01 -.237E+02 -.160E+02   -.241E+01 -.272E+01 0.126E+01
   -.561E-01 0.157E+02 0.147E+02   0.323E+01 -.136E+02 -.167E+02   -.312E+01 -.211E+01 0.195E+01
   0.675E+02 0.637E+02 -.161E+02   -.794E+02 -.767E+02 0.224E+02   0.963E+01 0.106E+02 -.518E+01
   0.673E+02 0.652E+02 -.234E+02   -.797E+02 -.783E+02 0.298E+02   0.100E+02 0.107E+02 -.519E+01
   0.658E+02 0.690E+02 -.168E+02   -.784E+02 -.819E+02 0.235E+02   0.101E+02 0.105E+02 -.542E+01
   0.654E+02 0.680E+02 -.202E+02   -.779E+02 -.806E+02 0.269E+02   0.102E+02 0.102E+02 -.548E+01
   0.477E+01 0.892E+02 -.282E+02   -.265E+02 -.105E+03 0.342E+02   0.177E+02 0.128E+02 -.483E+01
   0.596E+02 0.639E+02 -.238E+02   -.721E+02 -.771E+02 0.308E+02   0.101E+02 0.107E+02 -.569E+01
   0.640E+02 0.646E+02 -.174E+02   -.768E+02 -.774E+02 0.243E+02   0.104E+02 0.104E+02 -.553E+01
   0.629E+02 0.653E+02 -.230E+02   -.757E+02 -.782E+02 0.293E+02   0.103E+02 0.105E+02 -.516E+01
   -.668E+02 -.650E+02 0.147E+02   0.796E+02 0.778E+02 -.213E+02   -.104E+02 -.104E+02 0.533E+01
   -.678E+02 -.715E+02 0.174E+02   0.804E+02 0.833E+02 -.237E+02   -.102E+02 -.962E+01 0.515E+01
   -.684E+02 -.625E+02 0.200E+02   0.809E+02 0.745E+02 -.262E+02   -.101E+02 -.971E+01 0.509E+01
   -.719E+02 -.483E+02 0.826E+01   0.848E+02 0.603E+02 -.145E+02   -.104E+02 -.975E+01 0.509E+01
   -.635E+02 -.617E+02 0.209E+02   0.762E+02 0.744E+02 -.274E+02   -.102E+02 -.104E+02 0.533E+01
   -.591E+02 -.722E+02 0.242E+02   0.713E+02 0.862E+02 -.308E+02   -.992E+01 -.113E+02 0.542E+01
   -.602E+02 -.714E+02 0.268E+02   0.735E+02 0.846E+02 -.341E+02   -.107E+02 -.107E+02 0.587E+01
   -.586E+02 -.628E+02 0.216E+02   0.714E+02 0.757E+02 -.283E+02   -.103E+02 -.105E+02 0.542E+01
   -.356E+02 -.513E+02 -.741E+02   0.438E+02 0.563E+02 0.899E+02   -.661E+01 -.407E+01 -.128E+02
   -.651E+01 -.462E+02 -.104E+03   0.788E+01 0.561E+02 0.121E+03   -.112E+01 -.804E+01 -.143E+02
   -.359E+02 -.407E+02 -.908E+02   0.432E+02 0.488E+02 0.107E+03   -.592E+01 -.649E+01 -.132E+02
   -.300E+02 -.541E+02 -.899E+02   0.365E+02 0.627E+02 0.106E+03   -.527E+01 -.698E+01 -.133E+02
   -.301E+02 -.525E+02 -.867E+02   0.373E+02 0.605E+02 0.103E+03   -.585E+01 -.649E+01 -.132E+02
   -.294E+02 -.427E+02 -.904E+02   0.370E+02 0.505E+02 0.107E+03   -.619E+01 -.629E+01 -.130E+02
   -.237E+02 -.405E+02 -.838E+02   0.307E+02 0.485E+02 0.997E+02   -.564E+01 -.642E+01 -.129E+02
   -.304E+02 -.459E+02 -.845E+02   0.381E+02 0.536E+02 0.100E+03   -.627E+01 -.624E+01 -.127E+02
   0.313E+02 0.429E+02 0.936E+02   -.380E+02 -.514E+02 -.110E+03   0.545E+01 0.691E+01 0.130E+02
   0.350E+02 0.470E+02 0.819E+02   -.424E+02 -.549E+02 -.979E+02   0.602E+01 0.644E+01 0.130E+02
   0.494E+02 0.533E+02 0.866E+02   -.603E+02 -.596E+02 -.103E+03   0.883E+01 0.508E+01 0.133E+02
   0.358E+02 0.450E+02 0.849E+02   -.440E+02 -.528E+02 -.100E+03   0.665E+01 0.633E+01 0.126E+02
   0.250E+02 0.386E+02 0.888E+02   -.317E+02 -.470E+02 -.104E+03   0.545E+01 0.674E+01 0.124E+02
   0.290E+02 0.532E+02 0.854E+02   -.367E+02 -.611E+02 -.102E+03   0.625E+01 0.643E+01 0.131E+02
   0.357E+02 0.522E+02 0.857E+02   -.431E+02 -.595E+02 -.102E+03   0.602E+01 0.596E+01 0.129E+02
   0.289E+02 0.448E+02 0.915E+02   -.360E+02 -.529E+02 -.108E+03   0.570E+01 0.650E+01 0.132E+02
   -.107E+03 -.909E+01 0.895E+01   0.124E+03 0.128E+02 -.114E+02   -.139E+02 -.301E+01 0.194E+01
   -.828E+02 -.476E+01 -.525E+02   0.109E+03 0.388E+01 0.454E+02   -.211E+02 0.714E+00 0.582E+01
   -.104E+03 -.900E+00 0.736E+01   0.121E+03 0.273E+01 -.962E+01   -.141E+02 -.149E+01 0.181E+01
   -.106E+03 -.385E+01 0.110E+02   0.123E+03 0.535E+01 -.135E+02   -.141E+02 -.122E+01 0.202E+01
   -.102E+03 -.215E+01 0.768E+01   0.119E+03 0.354E+01 -.102E+02   -.141E+02 -.113E+01 0.200E+01
   -.982E+02 -.112E+01 0.861E+01   0.116E+03 0.238E+01 -.108E+02   -.147E+02 -.102E+01 0.171E+01
   -.981E+02 0.227E+01 0.136E+02   0.115E+03 -.786E+00 -.161E+02   -.140E+02 -.121E+01 0.196E+01
   -.971E+02 -.393E+00 0.124E+02   0.114E+03 0.229E+01 -.151E+02   -.140E+02 -.155E+01 0.211E+01
   0.105E+03 -.223E+01 -.392E+01   -.123E+03 0.590E+00 0.577E+01   0.142E+02 0.134E+01 -.147E+01
   0.105E+03 0.342E+01 -.146E+02   -.122E+03 -.516E+01 0.174E+02   0.139E+02 0.142E+01 -.229E+01
   0.101E+03 0.943E+01 -.169E+02   -.118E+03 -.123E+02 0.198E+02   0.134E+02 0.233E+01 -.230E+01
   0.102E+03 0.476E+01 -.549E+01   -.120E+03 -.786E+01 0.824E+01   0.145E+02 0.253E+01 -.219E+01
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   0.101E+02 0.670E+02 0.943E+02   -.135E+02 -.809E+02 -.112E+03   0.270E+01 0.113E+02 0.144E+02
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   -.876E+01 -.638E+01 0.148E+03   0.139E+02 0.717E+01 -.173E+03   -.419E+01 -.637E+00 0.199E+02
   -.139E+02 -.101E+02 0.146E+03   0.191E+02 0.107E+02 -.171E+03   -.422E+01 -.494E+00 0.200E+02
   -.112E+03 0.376E+02 -.511E+01   0.132E+03 -.440E+02 0.885E+01   -.163E+02 0.519E+01 -.302E+01
   -.105E+03 0.385E+02 -.131E+02   0.125E+03 -.450E+02 0.168E+02   -.161E+02 0.533E+01 -.297E+01
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 -----------------------------------------------------------------------------------------------
   0.382E+01 -.902E+00 0.101E+02   -.338E-12 0.426E-13 -.764E-13   -.378E+01 0.104E+01 -.925E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58286      2.55450      4.98845        -0.000408     -0.000922     -0.000103
      1.61251     -1.00621     11.85998        -0.000752      0.000491      0.000705
      1.73534     10.31053      4.94729         0.003525     -0.001777     -0.001642
     -0.18949      6.50407     11.88829        -0.001652      0.000397      0.000776
     10.92715      2.63247      4.98475        -0.000099     -0.000053     -0.000129
      8.94442     -1.00817     11.83931        -0.000579     -0.001006     -0.000586
      9.20569     10.17940      4.97518         0.000659     -0.001621      0.000307
      7.14916      6.51012     11.84887        -0.000390     -0.000211     -0.000454
     -0.00736      1.19869      1.91457        -0.000865      0.000432     -0.000219
     -1.96881     -2.42377      8.76380         0.003486      0.001205     -0.000928
     -1.87034      8.75782      1.90675        -0.000088      0.000697      0.000495
     -3.84797      5.09336      8.78211         0.000949      0.001016     -0.000916
      7.17912      1.16974      1.96801        -0.001502     -0.001222      0.001349
      5.27062     -2.36924      8.64981         0.000193      0.000223     -0.000998
      5.45772      8.74579      1.91074        -0.000233     -0.000244     -0.000709
      3.45511      5.07098      8.77201        -0.000320      0.000241      0.000103
      1.86713     -5.26428     12.33402         0.000902      0.000732      0.001045
      2.02810      5.95112      5.47548         0.000149      0.000424     -0.000193
      0.05146      2.30321     12.33806        -0.000643      0.001342      0.000340
     11.23442     -1.60923      5.45971         0.001198     -0.001664     -0.002085
      9.16865     -5.24010     12.33142        -0.000762     -0.000558      0.000497
      9.35887      5.93348      5.45955         0.000237      0.000208     -0.000398
      7.38197      2.27912     12.34605         0.000028     -0.001953      0.000812
     -0.29609      5.45253      1.41838        -0.000819      0.000874     -0.000433
     -2.27661      1.82504      8.29032        -0.000161      0.000504      0.000128
     -2.12408     12.94577      1.40323        -0.001089      0.000163      0.000137
     -4.09701      9.27216      8.30423        -0.000174     -0.000462      0.000437
      7.01366      5.44043      1.43032        -0.000981      0.000113      0.001976
      5.03286      1.78092      8.31359         0.000301     -0.000295      0.000730
      5.23231     12.95861      1.42122        -0.000208     -0.001081     -0.000077
      3.21782      9.34843      8.27713        -0.000058     -0.000243     -0.001041
      3.82518      5.41365      1.15003        -0.000281     -0.000714      0.000199
      1.82399      1.75870      8.09138         0.000086      0.002328     -0.001100
      2.01784     12.91809      1.19283        -0.000219      0.000412      0.000199
      0.00747      9.31360      8.00949         0.000784      0.001975      0.000816
     11.15747      5.38930      1.17270        -0.000862     -0.000033     -0.000614
      9.19595      1.74264      8.06430        -0.003829     -0.000843      0.001920
      9.34795     12.92155      1.15127        -0.000606      0.000359     -0.000800
      7.36315      9.24179      8.06469         0.001125     -0.000753     -0.001213
     -0.23085     -1.52193      5.71426        -0.000084     -0.000035     -0.000453
     -2.28687     -5.15909     12.54350        -0.000526      0.000531     -0.001052
     -2.10245      5.97862      5.70594         0.001267      0.002733     -0.001676
     -4.07247      2.34228     12.58134        -0.002669     -0.001179     -0.002206
      7.13430     -1.56413      5.72881         0.002954     -0.000764     -0.000350
      5.04686     -5.19700     12.60485        -0.000894      0.000146     -0.000027
      5.22045      5.99056      5.71927        -0.000217     -0.000423      0.000971
      3.24673      2.34173     12.58316         0.000396      0.000551      0.001772
      3.76763      2.44910      1.01820        -0.000504      0.000469      0.000057
      1.76273     -1.20548      8.07505        -0.000971      0.000700      0.000058
      1.97723      9.93730      1.07734         0.001392     -0.004236     -0.004626
     -0.03522      6.32154      7.95893        -0.000613      0.001706     -0.000737
     11.10667      2.40090      1.08335         0.000851     -0.000741      0.001076
      9.23300     -1.24092      7.97305         0.002438     -0.003004     -0.001118
      9.29578      9.93233      1.07277        -0.004630     -0.001117      0.003113
      7.31369      6.26547      7.95700         0.001259     -0.001928      0.000406
     -0.22611      1.45875      5.81177        -0.000641      0.001791      0.001883
     -2.22720     -2.18354     12.66431        -0.000076      0.000175      0.000462
     -2.07953      8.95873      5.78035        -0.004128      0.001131      0.001557
     -4.02650      5.30858     12.69303        -0.000266      0.000049      0.000586
      7.08853      1.43378      5.82686         0.000312     -0.001236      0.000822
      5.09784     -2.20923     12.69540        -0.004579     -0.006299     -0.002101
      5.28678      8.97927      5.80373         0.000606     -0.000466     -0.000243
      3.28648      5.32942     12.66585        -0.001347     -0.000763      0.000307
      3.60683     -0.16187      2.70841        -0.001461      0.000097     -0.000236
      1.60255     -3.84275      9.63150         0.000766      0.001909     -0.000575
      1.83234      7.32696      2.73981         0.000313     -0.000411     -0.000661
     -0.15407      3.71511      9.62468         0.000195      0.004461     -0.001421
     10.96146     -0.20691      2.74733        -0.001156      0.000395     -0.000425
      8.98119     -3.85149      9.62174        -0.000299     -0.001477      0.000707
      9.15541      7.31618      2.74139         0.002703     -0.003418     -0.001686
      7.16833      3.65050      9.62509         0.001746     -0.000388      0.002654
     -0.09261      4.06664      4.14348         0.000264      0.001614     -0.000648
     -2.08009      0.43113     11.00583         0.000620      0.000261     -0.000385
     -1.90856     11.52813      4.09693         0.003666      0.002568      0.000029
     -3.88251      7.91829     11.02186        -0.001341      0.000234     -0.000247
      7.21515      4.05685      4.15486        -0.000537     -0.000774      0.001237
      5.25311      0.40398     11.03522        -0.001739     -0.000638      0.000920
      5.53805     11.58070      4.12184         0.002135     -0.001852     -0.001470
      3.43677      7.93762     10.99833        -0.000429      0.000516     -0.000598
     -1.75432     -1.98312      5.83775         0.002031      0.000454     -0.002495
     -3.80705     -5.62080     12.68257        -0.000071     -0.000735     -0.000437
     -3.62879      5.53281      5.84435         0.000724     -0.000820     -0.002042
     -5.59892      1.90315     12.72452         0.000037     -0.001653     -0.000239
      5.70118     -2.16259      5.92305         0.001127     -0.000794     -0.001220
      3.52653     -5.66199     12.74192        -0.000985     -0.000208     -0.000207
      3.69293      5.55983      5.86710         0.000236      0.000361      0.001743
      1.71875      1.90223     12.71192        -0.000432      0.001987      0.000003
      5.35496      5.85123      1.02566        -0.000992      0.000080      0.001223
      3.36145      2.16270      7.95830         0.000223      0.001410      0.000008
      3.55548     13.33514      1.05820         0.000453      0.000387      0.001763
      1.54591      9.71764      7.89827         0.000445      0.001085     -0.001075
     12.68363      5.83331      1.03717        -0.000611      0.000605     -0.000111
     10.70752      2.23865      7.91524        -0.000463      0.000415      0.000611
     10.86829     13.37192      0.99131         0.000265      0.001622     -0.000967
      8.89052      9.67335      7.92688        -0.000689      0.000712      0.000562
      3.90562      1.37728      2.20113        -0.001638     -0.000596     -0.000881
      1.71188     -2.23837      9.33668        -0.001668      0.000999      0.000507
      2.10025      8.88908      2.30930        -0.000286     -0.000856      0.000963
      0.08068      5.29312      9.21700        -0.001383      0.000885     -0.001096
     11.22757      1.36357      2.32876        -0.000848     -0.000267      0.000474
      9.31575     -2.29362      9.21205         0.001752     -0.001932      0.000261
      9.41139      8.88265      2.30834        -0.000054      0.000541     -0.000749
      7.44898      5.21175      9.18715         0.000343     -0.002058      0.000708
     -0.33975      2.49859      4.56549        -0.001107      0.001173      0.001103
     -2.35102     -1.13291     11.43211         0.000603      0.000724     -0.000265
     -2.30581      9.97254      4.53483         0.000135      0.003158      0.001214
     -4.17326      6.36345     11.46568        -0.001047     -0.000132      0.000942
      6.97288      2.49174      4.59126         0.000900     -0.001309      0.000688
      4.96968     -1.15578     11.46696        -0.003242      0.000732      0.001352
      5.21413     10.02547      4.56209         0.002207     -0.000130      0.000079
      3.17112      6.36596     11.41768        -0.001650      0.000649     -0.000012
      5.02807      2.39764      0.06184        -0.001499     -0.000440      0.000112
      3.10756     -1.32850      7.29774        -0.001413     -0.001226     -0.001056
      3.23978      9.86642      0.11567         0.000372      0.002603      0.001229
      1.22846      6.22637      7.00244        -0.000685      0.001374     -0.000745
     12.36089      2.31517      0.11362         0.000627     -0.001852      0.001094
     10.49831     -1.34306      7.01889         0.000759     -0.000855     -0.002747
     10.55250      9.84242      0.11046         0.001734     -0.001859     -0.000335
      8.56783      6.19662      6.98801         0.001693     -0.001877      0.000676
     -1.49999      1.55143      6.75734        -0.000592      0.002157      0.000022
     -3.47520     -2.10996     13.64279        -0.000930      0.001790     -0.000503
     -3.31494      8.99376      6.77891         0.001035     -0.000174     -0.000339
     -5.29511      5.34201     13.63958        -0.000709     -0.001264      0.000088
      5.83586      1.54269      6.79189         0.000090     -0.001476      0.000711
      3.84926     -2.12846     13.66970        -0.000483     -0.001070      0.002606
      4.02406      9.06838      6.75777        -0.000210     -0.000041     -0.000937
      2.02554      5.41702     13.62572        -0.000563      0.000610     -0.001355
      4.85532     -1.05836      2.12152        -0.000467      0.000672      0.000657
      2.84393     -4.63958      8.92813         0.000154      0.001048      0.000753
      3.05757      6.46440      2.09456        -0.000123     -0.000700     -0.000454
      1.09228      2.88081      8.99380         0.000554      0.001288      0.001315
     12.18656     -1.07039      2.10732         0.000065      0.001072      0.001160
     10.19751     -4.75817      9.02450        -0.000251     -0.003764      0.003444
     10.38123      6.44133      2.11310        -0.000294     -0.000209      0.000339
      8.39376      2.76246      9.01795         0.000125     -0.003414      0.003145
     -1.33508      4.91973      4.76678         0.001107      0.003215     -0.001512
     -3.31555      1.29107     11.62898        -0.000106      0.000636     -0.001641
     -3.06663     12.47315      4.76786         0.008482      0.005572      0.003153
     -5.10163      8.82618     11.61206         0.000533      0.001484     -0.000482
      5.99030      4.93456      4.77873        -0.000225     -0.000857      0.001693
      4.02854      1.29130     11.64921        -0.000772      0.000070      0.000622
      7.99959     -2.49284      4.73205         0.001778     -0.000605     -0.001997
      2.21830      8.80160     11.64876        -0.000134      0.001125     -0.001031
      3.63808     -0.05300      4.27527        -0.001394     -0.000704      0.000091
      1.74891     -3.95064     11.21751         0.000018      0.000122      0.000419
      1.92157      7.26474      4.33403         0.001037      0.000332     -0.000748
     -0.07358      3.64489     11.22401        -0.000826      0.000767      0.000530
     11.05634     -0.27095      4.34437        -0.000506     -0.001001     -0.000591
      9.03371     -3.89971     11.22336        -0.002911     -0.000354      0.000950
      9.24878      7.26713      4.33856        -0.000920     -0.000625      0.001029
      7.25086      3.61008     11.22398        -0.000766     -0.001027      0.001175
     -0.17281      4.12307      2.54400        -0.001279      0.000608     -0.000681
     -2.15709      0.49113      9.40954         0.002191      0.000315     -0.000429
     -2.09733     11.59269      2.49729        -0.001119     -0.000341      0.001180
     -3.96042      7.93686      9.42284         0.000745     -0.000802     -0.000296
      7.11796      4.10852      2.55587        -0.001127     -0.000112      0.001423
      5.18713      0.46111      9.44088        -0.001068     -0.000026      0.000425
      5.43636     11.61355      2.51908         0.000722     -0.001685     -0.000986
      3.34208      8.00972      9.40315         0.000286     -0.000216     -0.000674
      3.65466      3.90945      1.72919        -0.000694      0.000274     -0.000159
      1.57622      0.28905      8.73115         0.001362      0.001995     -0.000355
      1.86088     11.40439      1.76421        -0.002441      0.000119      0.000274
     -0.16896      7.80605      8.61142         0.000598      0.002159      0.000885
     11.00266      3.87950      1.75825        -0.000104     -0.000422     -0.000558
      9.12937      0.23316      8.66264         0.003618     -0.002502     -0.001199
      9.19291     11.41251      1.73682        -0.000642      0.000105     -0.001688
      7.20597      7.73144      8.65138         0.001670     -0.001953     -0.000034
     -0.11176     -0.00780      5.12488        -0.000462      0.003129      0.001163
     -2.13823     -3.64820     11.95822        -0.000067      0.001049      0.000722
     -1.94283      7.47843      5.10824        -0.001196      0.002165     -0.001767
     -3.89678      3.84546     11.98820         0.000040     -0.000303      0.001025
      7.19232     -0.03215      5.14743         0.001931     -0.000532      0.000460
      5.19476     -3.68675     12.02438        -0.001014      0.001033      0.000215
      5.38644      7.49759      5.13052         0.000802     -0.000653      0.000989
      3.39972      3.85040     11.99527         0.000239      0.001432     -0.000459
      1.30456      4.54377      4.74336         0.001168      0.001032     -0.001672
     -0.67934      0.89954     11.60752         0.000295     -0.000098     -0.000719
     -0.46034     11.84815      4.59769         0.006052     -0.001554     -0.005268
     -2.47053      8.35812     11.62139         0.000463     -0.000917      0.000023
      8.62817      4.53067      4.72673        -0.000195     -0.000057      0.000306
      6.66394      0.85959     11.62963        -0.000324     -0.001031      0.000778
      6.96845     11.99658      4.70378         0.002735     -0.002193     -0.002282
      4.84848      8.38963     11.59068        -0.001139     -0.000890     -0.000249
      2.22309     -0.66851      2.07328         0.000390      0.001244     -0.001533
      0.20742     -4.36128      9.05345         0.001378     -0.000482      0.000867
      0.42314      6.86280      2.14903        -0.000710      0.000854      0.000109
     -1.55168      3.23099      9.02695        -0.000289      0.000909      0.000434
      9.55354     -0.66561      2.15309        -0.000462     -0.000852     -0.000215
      7.57384     -4.29221      9.01304         0.000061     -0.000435     -0.000666
      7.74438      6.84673      2.16316        -0.000982      0.000894      0.000264
      5.75509      3.19948      9.04213         0.000449     -0.000720      0.000348
      1.15509      1.77920      6.60469        -0.000314      0.003198      0.000367
     -0.82215     -1.87088     13.42386        -0.000033      0.000830      0.000152
     -0.67768      9.30095      6.53083         0.000902      0.000343     -0.000089
     -2.63033      5.62999     13.46315        -0.000691      0.000881      0.000660
      8.49518      1.74297      6.59507         0.000208     -0.000935      0.001635
      6.50504     -1.89860     13.45281        -0.000783      0.000073      0.000564
      6.68158      9.26795      6.58868         0.000270     -0.000342      0.000809
      4.68136      5.64397     13.43635        -0.000558      0.001237     -0.000376
      2.36002      2.15113      0.26055        -0.001520      0.000714     -0.000487
      0.41348     -1.51304      7.20399        -0.001035      0.002375      0.001666
      0.58443      9.61980      0.29895         0.000472     -0.001844     -0.001109
     -1.42345      5.96839      7.18644        -0.000293      0.002609     -0.001415
      9.70614      2.08485      0.32172        -0.000611     -0.000529      0.001122
      7.86015     -1.52144      7.18890         0.002082     -0.002801     -0.000308
      7.89348      9.62406      0.30619         0.000317     -0.000005     -0.000171
      5.91038      5.96093      7.19590         0.000602     -0.001173      0.000731
      3.84910     -1.56480      5.49497         0.000587     -0.001576     -0.000710
 -----------------------------------------------------------------------------------
    total drift:                                0.054037      0.019798      0.070342


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49946670 eV

  energy  without entropy=    -2093.49946670  energy(sigma->0) =    -2093.49946670

 d Force = 0.1027094E-04[ 0.617E-05, 0.144E-04]  d Energy = 0.1075902E-04-0.488E-06
 d Force = 0.2482834E-02[ 0.248E-02, 0.249E-02]  d Ewald  = 0.2482833E-02 0.353E-09


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


    POTLOK:  cpu time      2.8805: real time      2.8914


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.567E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.1610
 eigenvalue spectrum of G is  3.2221  0.1304  0.1304


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


    WAVPRE:  cpu time      0.0203: real time      0.1148
    FEWALD:  cpu time      0.0121: real time      0.0124

 real space projection operators:
  total allocation   :      20739.52 KBytes
  max/ min on nodes  :       1243.90        469.39

    ORTHCH:  cpu time      0.5783: real time      0.5809
    POTLOK:  cpu time      2.8743: real time      2.8853
    EDDIAG:  cpu time    281.1734: real time    282.3777
    CHARGE:  cpu time      0.1746: real time      0.1754
 writing wavefunctions
     LOOP+:  cpu time   4111.7487: real time   4155.4444


--------------------------------------- Ionic step       17  -------------------------------------------




--------------------------------------- Iteration     17(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1771: real time      0.1780
    SETDIJ:  cpu time      2.6959: real time      2.7062
    TRIAL :  cpu time    288.4067: real time    289.9780
    CORREC:  cpu time    283.4317: real time    284.9210
    CHARGE:  cpu time      0.1716: real time      0.1724
    --------------------------------------------
      LOOP:  cpu time    574.8958: real time    577.9685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2794044E-03  (-0.2386470E-03)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298032 magnetization       2.8714912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81299438
  -Hartree energ DENC   =    -27092.40932436
  -exchange      EXHF   =      4808.52997233
  -V(xc)+E(xc)   XCENC  =      1971.02025656
  PAW double counting   =    319221.45731158  -318343.84491104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21721672
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49918693 eV

  energy without entropy =    -2093.49918693  energy(sigma->0) =    -2093.49918693
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1826: real time      0.1834
    SETDIJ:  cpu time      2.6821: real time      2.6915
    TRIAL :  cpu time    282.3035: real time    283.5565
    CORREC:  cpu time    282.4857: real time    283.7356
    CHARGE:  cpu time      0.1711: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time    567.8365: real time    570.3516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2386577E-03  (-0.4473718E-04)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298514 magnetization       2.8714924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81299438
  -Hartree energ DENC   =    -27092.39859045
  -exchange      EXHF   =      4808.52900990
  -V(xc)+E(xc)   XCENC  =      1971.01984670
  PAW double counting   =    319221.32975061  -318343.71711904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22704802
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49942559 eV

  energy without entropy =    -2093.49942559  energy(sigma->0) =    -2093.49942559
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1824: real time      0.1831
    SETDIJ:  cpu time      2.6845: real time      2.6928
    TRIAL :  cpu time    282.5177: real time    283.8306
    CORREC:  cpu time    289.0025: real time    291.3733
    CHARGE:  cpu time      0.1701: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time    574.5582: real time    578.2632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4473674E-04  (-0.9492717E-05)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298675 magnetization       2.8714947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81299438
  -Hartree energ DENC   =    -27092.40675197
  -exchange      EXHF   =      4808.52983771
  -V(xc)+E(xc)   XCENC  =      1971.02022564
  PAW double counting   =    319221.45307623  -318343.84055023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22003242
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49947032 eV

  energy without entropy =    -2093.49947032  energy(sigma->0) =    -2093.49947032
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1823: real time      0.1832
    SETDIJ:  cpu time      2.6765: real time      2.6850
    TRIAL :  cpu time    281.2976: real time    282.6227
    CORREC:  cpu time    281.7832: real time    283.0989
    CHARGE:  cpu time      0.1696: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time    566.1102: real time    568.7723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9489518E-05  (-0.2334938E-05)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298641 magnetization       2.8714955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81299438
  -Hartree energ DENC   =    -27092.40447599
  -exchange      EXHF   =      4808.52979850
  -V(xc)+E(xc)   XCENC  =      1971.02020711
  PAW double counting   =    319221.44386536  -318343.83145815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22214136
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49947981 eV

  energy without entropy =    -2093.49947981  energy(sigma->0) =    -2093.49947981
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1845: real time      0.1853
    SETDIJ:  cpu time      2.6857: real time      2.6939
    TRIAL :  cpu time    375.6375: real time    377.2404
    CORREC:  cpu time    320.7140: real time    323.3189
    CHARGE:  cpu time      0.1711: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time    699.3939: real time    703.6222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2334631E-05  (-0.6824244E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298609 magnetization       2.8714955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81299438
  -Hartree energ DENC   =    -27092.40372514
  -exchange      EXHF   =      4808.52973288
  -V(xc)+E(xc)   XCENC  =      1971.02017691
  PAW double counting   =    319221.34624077  -318343.73382748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22280480
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49948215 eV

  energy without entropy =    -2093.49948215  energy(sigma->0) =    -2093.49948215
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1824: real time      0.1832
    SETDIJ:  cpu time      2.6874: real time      2.6959
    TRIAL :  cpu time    283.4611: real time    284.6937
    CORREC:  cpu time    285.1554: real time    286.3937
    EDDIAG:  cpu time    339.1147: real time    348.7964
    CHARGE:  cpu time      1.2480: real time      1.2537
    --------------------------------------------
      LOOP:  cpu time    911.8501: real time    924.0194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6836262E-06  (-0.2283710E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298610 magnetization       2.8714954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81299438
  -Hartree energ DENC   =    -27092.40463955
  -exchange      EXHF   =      4808.52976496
  -V(xc)+E(xc)   XCENC  =      1971.02019094
  PAW double counting   =    319221.27551734  -318343.66310460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22193274
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49948283 eV

  energy without entropy =    -2093.49948283  energy(sigma->0) =    -2093.49948283
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9746


 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  -5.0354       2  -5.2475       3  -4.6994       4  -5.3181       5  -5.3596
       6  -5.3618       7  -5.2086       8  -5.3657       9  -5.3321      10  -5.2384
      11  -5.2823      12  -5.3390      13  -5.3471      14  -4.7269      15  -5.3491
      16  -5.3457      17 -70.7498      18 -70.8658      19 -70.9339      20 -70.8036
      21 -70.9006      22 -70.9067      23 -70.9036      24 -70.9338      25 -70.9012
      26 -70.7005      27 -70.8047      28 -70.9163      29 -70.8034      30 -70.9160
      31 -70.8558      32 -82.1253      33 -82.0206      34 -82.0557      35 -82.0576
      36 -82.1777      37 -82.1280      38 -82.1185      39 -82.0804      40 -81.8729
      41 -82.1352      42 -82.1106      43 -82.1400      44 -81.3986      45 -82.1358
      46 -82.1309      47 -82.1699      48 -81.9129      49 -81.4323      50 -82.1038
      51 -82.1252      52 -82.1560      53 -81.9498      54 -82.1450      55 -82.1407
      56 -82.0490      57 -82.1686      58 -81.9819      59 -82.0956      60 -82.0049
      61 -82.1180      62 -82.0706      63 -82.1628      64 -81.1451      65 -81.6017
      66 -81.7555      67 -81.8027      68 -81.7870      69 -81.7444      70 -81.8296
      71 -81.8028      72 -81.7683      73 -81.7885      74 -81.0911      75 -81.8098
      76 -81.7900      77 -81.7665      78 -81.6452      79 -81.7985      80 -63.3481
      81 -63.5732      82 -63.5656      83 -63.5848      84 -62.2052      85 -63.5662
      86 -63.5316      87 -63.5935      88 -63.5812      89 -63.4620      90 -63.5321
      91 -63.4112      92 -63.5943      93 -63.5647      94 -63.4966      95 -63.5002
      96 -64.0253      97 -64.0630      98 -64.3402      99 -64.3946     100 -64.3950
     101 -64.3115     102 -64.4096     103 -64.4179     104 -64.3402     105 -64.3994
     106 -64.0834     107 -64.3975     108 -64.3281     109 -64.3540     110 -64.3133
     111 -64.4159     112 -63.3671     113 -62.2030     114 -63.4781     115 -63.4522
     116 -63.4990     117 -63.3856     118 -63.4750     119 -63.4992     120 -63.4369
     121 -63.5148     122 -63.3750     123 -63.3873     124 -63.3410     125 -63.4620
     126 -63.3622     127 -63.4972     128 -64.0162     129 -64.1512     130 -64.2686
     131 -64.2315     132 -64.2628     133 -64.2231     134 -64.3159     135 -64.2904
     136 -64.2713     137 -64.2842     138 -63.9281     139 -64.3084     140 -64.2650
     141 -64.2894     142 -63.9228     143 -64.2736     144 -62.0234     145 -63.0976
     146 -63.1730     147 -63.2915     148 -63.2297     149 -63.2199     150 -63.2666
     151 -63.2719     152 -63.2594     153 -63.2430     154 -62.9257     155 -63.2514
     156 -63.2475     157 -63.1580     158 -63.1974     159 -63.2186     160 -64.2103
     161 -64.0129     162 -64.2053     163 -64.2035     164 -64.3115     165 -64.2262
     166 -64.2648     167 -64.2694     168 -64.1223     169 -64.2964     170 -64.1964
     171 -64.2775     172 -63.9667     173 -64.2512     174 -64.2481     175 -64.3190
     176 -63.1976     177 -63.2535     178 -61.9103     179 -63.2638     180 -63.2449
     181 -63.2454     182 -63.1395     183 -63.2510     184 -62.9648     185 -63.1402
     186 -63.2339     187 -63.2658     188 -63.2247     189 -63.1558     190 -63.2625
     191 -63.2047     192 -64.2580     193 -64.3887     194 -64.1948     195 -64.3258
     196 -64.3082     197 -64.3668     198 -64.2933     199 -64.3724     200 -64.3094
     201 -64.0538     202 -64.3629     203 -64.3402     204 -64.3557     205 -63.9965
     206 -64.3791     207 -64.3641     208 -36.5489



 E-fermi :   2.3205     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2955401728

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7819      1.00000
      3     -23.7385      1.00000
      4     -23.6812      1.00000
      5     -23.6707      1.00000
      6     -23.6444      1.00000
      7     -23.5526      1.00000
      8     -23.5019      1.00000
      9     -23.4013      1.00000
     10     -23.3693      1.00000
     11     -23.3398      1.00000
     12     -23.3125      1.00000
     13     -23.2930      1.00000
     14     -23.2600      1.00000
     15     -23.2326      1.00000
     16     -23.2151      1.00000
     17     -23.1045      1.00000
     18     -23.0722      1.00000
     19     -23.0507      1.00000
     20     -23.0370      1.00000
     21     -23.0275      1.00000
     22     -23.0090      1.00000
     23     -23.0003      1.00000
     24     -22.9742      1.00000
     25     -22.9213      1.00000
     26     -22.8888      1.00000
     27     -22.8767      1.00000
     28     -22.8697      1.00000
     29     -22.6588      1.00000
     30     -22.6076      1.00000
     31     -22.5790      1.00000
     32     -22.5186      1.00000
     33     -22.4802      1.00000
     34     -22.4267      1.00000
     35     -22.4090      1.00000
     36     -22.3730      1.00000
     37     -22.3615      1.00000
     38     -22.3302      1.00000
     39     -22.3053      1.00000
     40     -22.2953      1.00000
     41     -22.2833      1.00000
     42     -22.2716      1.00000
     43     -22.2314      1.00000
     44     -22.1956      1.00000
     45     -21.9342      1.00000
     46     -21.9300      1.00000
     47     -21.9294      1.00000
     48     -21.9189      1.00000
     49     -21.9132      1.00000
     50     -21.9116      1.00000
     51     -21.8967      1.00000
     52     -21.8946      1.00000
     53     -21.8929      1.00000
     54     -21.8928      1.00000
     55     -21.8725      1.00000
     56     -21.8709      1.00000
     57     -21.8511      1.00000
     58     -21.8173      1.00000
     59     -21.7750      1.00000
     60     -21.7591      1.00000
     61     -21.7387      1.00000
     62     -21.7259      1.00000
     63     -21.7074      1.00000
     64     -21.6903      1.00000
     65     -21.6299      1.00000
     66     -21.5862      1.00000
     67     -21.5685      1.00000
     68     -21.5602      1.00000
     69     -21.5442      1.00000
     70     -21.4863      1.00000
     71     -21.4711      1.00000
     72     -21.4649      1.00000
     73     -21.4552      1.00000
     74     -21.4422      1.00000
     75     -21.4313      1.00000
     76     -21.4107      1.00000
     77     -21.3843      1.00000
     78     -21.3700      1.00000
     79     -21.3498      1.00000
     80     -21.3061      1.00000
     81     -21.2554      1.00000
     82     -21.2171      1.00000
     83     -21.1930      1.00000
     84     -21.1629      1.00000
     85     -21.1429      1.00000
     86     -21.1389      1.00000
     87     -21.1305      1.00000
     88     -21.1085      1.00000
     89     -21.1042      1.00000
     90     -21.0947      1.00000
     91     -21.0876      1.00000
     92     -21.0768      1.00000
     93     -21.0706      1.00000
     94     -21.0578      1.00000
     95     -21.0493      1.00000
     96     -21.0451      1.00000
     97     -21.0376      1.00000
     98     -21.0262      1.00000
     99     -21.0204      1.00000
    100     -21.0163      1.00000
    101     -21.0079      1.00000
    102     -20.9860      1.00000
    103     -20.9818      1.00000
    104     -20.9804      1.00000
    105     -20.9613      1.00000
    106     -20.9536      1.00000
    107     -20.9357      1.00000
    108     -20.9080      1.00000
    109     -20.8531      1.00000
    110     -20.8476      1.00000
    111     -20.8192      1.00000
    112     -20.8179      1.00000
    113     -20.8035      1.00000
    114     -20.7992      1.00000
    115     -20.7880      1.00000
    116     -20.7406      1.00000
    117     -20.6862      1.00000
    118     -20.6742      1.00000
    119     -20.6429      1.00000
    120     -20.6336      1.00000
    121     -20.6208      1.00000
    122     -20.6194      1.00000
    123     -20.6151      1.00000
    124     -20.6033      1.00000
    125     -20.0026      1.00000
    126     -19.8937      1.00000
    127     -19.7271      1.00000
    128     -19.5785      1.00000
    129     -13.6476      1.00000
    130     -13.6409      1.00000
    131     -13.6378      1.00000
    132     -13.6268      1.00000
    133     -13.6236      1.00000
    134     -13.6223      1.00000
    135     -13.6200      1.00000
    136     -13.6171      1.00000
    137     -13.6130      1.00000
    138     -13.6116      1.00000
    139     -13.6093      1.00000
    140     -13.6032      1.00000
    141     -13.5998      1.00000
    142     -13.5984      1.00000
    143     -13.5928      1.00000
    144     -13.5902      1.00000
    145     -13.5809      1.00000
    146     -13.5745      1.00000
    147     -13.5717      1.00000
    148     -13.5686      1.00000
    149     -13.5650      1.00000
    150     -13.5642      1.00000
    151     -13.5542      1.00000
    152     -13.5498      1.00000
    153     -13.5490      1.00000
    154     -13.5426      1.00000
    155     -13.5354      1.00000
    156     -13.5345      1.00000
    157     -13.5297      1.00000
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    159     -13.5205      1.00000
    160     -13.4992      1.00000
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    163     -13.4833      1.00000
    164     -13.4657      1.00000
    165     -13.4623      1.00000
    166     -13.4436      1.00000
    167     -13.4142      1.00000
    168     -13.3307      1.00000
    169     -13.3123      1.00000
    170     -13.2193      1.00000
    171     -13.0351      1.00000
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    173     -12.9880      1.00000
    174     -12.9849      1.00000
    175     -12.9500      1.00000
    176     -12.9041      1.00000
    177     -11.5982      1.00000
    178     -11.4493      1.00000
    179     -11.4223      1.00000
    180     -11.3083      1.00000
    181     -11.0278      1.00000
    182     -10.9176      1.00000
    183     -10.8882      1.00000
    184     -10.8254      1.00000
    185     -10.7846      1.00000
    186     -10.7797      1.00000
    187     -10.7255      1.00000
    188     -10.6892      1.00000
    189     -10.6185      1.00000
    190     -10.5935      1.00000
    191     -10.5797      1.00000
    192     -10.4521      1.00000
    193     -10.2026      1.00000
    194     -10.1371      1.00000
    195     -10.0958      1.00000
    196     -10.0708      1.00000
    197     -10.0079      1.00000
    198      -9.9855      1.00000
    199      -9.9541      1.00000
    200      -9.8978      1.00000
    201      -9.8685      1.00000
    202      -9.8278      1.00000
    203      -9.7771      1.00000
    204      -9.7180      1.00000
    205      -9.2611      1.00000
    206      -9.0906      1.00000
    207      -8.9771      1.00000
    208      -8.9735      1.00000
    209      -8.9417      1.00000
    210      -8.9053      1.00000
    211      -8.8728      1.00000
    212      -8.8368      1.00000
    213      -8.8028      1.00000
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    216      -8.6682      1.00000
    217      -8.5825      1.00000
    218      -8.4867      1.00000
    219      -8.4143      1.00000
    220      -8.3905      1.00000
    221      -8.2252      1.00000
    222      -8.1683      1.00000
    223      -8.1207      1.00000
    224      -8.0661      1.00000
    225      -8.0391      1.00000
    226      -8.0303      1.00000
    227      -8.0129      1.00000
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    229      -7.9808      1.00000
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    231      -7.9474      1.00000
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    235      -7.8648      1.00000
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    239      -7.7679      1.00000
    240      -7.7481      1.00000
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    256      -6.9028      1.00000
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    261      -6.8380      1.00000
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    263      -6.8023      1.00000
    264      -6.7838      1.00000
    265      -6.7626      1.00000
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    679      10.6675      0.00000
    680      10.6859      0.00000
 Fermi energy:         2.3204746052

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7818      1.00000
      3     -23.7384      1.00000
      4     -23.6809      1.00000
      5     -23.6707      1.00000
      6     -23.6444      1.00000
      7     -23.5520      1.00000
      8     -23.5011      1.00000
      9     -23.4012      1.00000
     10     -23.3692      1.00000
     11     -23.3397      1.00000
     12     -23.3123      1.00000
     13     -23.2926      1.00000
     14     -23.2597      1.00000
     15     -23.2321      1.00000
     16     -23.2138      1.00000
     17     -23.1045      1.00000
     18     -23.0722      1.00000
     19     -23.0507      1.00000
     20     -23.0370      1.00000
     21     -23.0274      1.00000
     22     -23.0079      1.00000
     23     -23.0001      1.00000
     24     -22.9740      1.00000
     25     -22.9201      1.00000
     26     -22.8877      1.00000
     27     -22.8746      1.00000
     28     -22.8672      1.00000
     29     -22.6587      1.00000
     30     -22.6071      1.00000
     31     -22.5788      1.00000
     32     -22.5177      1.00000
     33     -22.4801      1.00000
     34     -22.4265      1.00000
     35     -22.4090      1.00000
     36     -22.3730      1.00000
     37     -22.3614      1.00000
     38     -22.3295      1.00000
     39     -22.3047      1.00000
     40     -22.2944      1.00000
     41     -22.2811      1.00000
     42     -22.2701      1.00000
     43     -22.2297      1.00000
     44     -22.1933      1.00000
     45     -21.9342      1.00000
     46     -21.9300      1.00000
     47     -21.9294      1.00000
     48     -21.9189      1.00000
     49     -21.9131      1.00000
     50     -21.9116      1.00000
     51     -21.8967      1.00000
     52     -21.8946      1.00000
     53     -21.8929      1.00000
     54     -21.8928      1.00000
     55     -21.8725      1.00000
     56     -21.8709      1.00000
     57     -21.8510      1.00000
     58     -21.8173      1.00000
     59     -21.7746      1.00000
     60     -21.7582      1.00000
     61     -21.7379      1.00000
     62     -21.7249      1.00000
     63     -21.7063      1.00000
     64     -21.6896      1.00000
     65     -21.6286      1.00000
     66     -21.5860      1.00000
     67     -21.5684      1.00000
     68     -21.5601      1.00000
     69     -21.5440      1.00000
     70     -21.4860      1.00000
     71     -21.4710      1.00000
     72     -21.4648      1.00000
     73     -21.4551      1.00000
     74     -21.4421      1.00000
     75     -21.4312      1.00000
     76     -21.4106      1.00000
     77     -21.3842      1.00000
     78     -21.3698      1.00000
     79     -21.3495      1.00000
     80     -21.3058      1.00000
     81     -21.2552      1.00000
     82     -21.2171      1.00000
     83     -21.1929      1.00000
     84     -21.1629      1.00000
     85     -21.1429      1.00000
     86     -21.1389      1.00000
     87     -21.1303      1.00000
     88     -21.1085      1.00000
     89     -21.1041      1.00000
     90     -21.0944      1.00000
     91     -21.0876      1.00000
     92     -21.0766      1.00000
     93     -21.0704      1.00000
     94     -21.0578      1.00000
     95     -21.0492      1.00000
     96     -21.0450      1.00000
     97     -21.0376      1.00000
     98     -21.0262      1.00000
     99     -21.0203      1.00000
    100     -21.0162      1.00000
    101     -21.0077      1.00000
    102     -20.9860      1.00000
    103     -20.9818      1.00000
    104     -20.9800      1.00000
    105     -20.9607      1.00000
    106     -20.9533      1.00000
    107     -20.9352      1.00000
    108     -20.9077      1.00000
    109     -20.8531      1.00000
    110     -20.8476      1.00000
    111     -20.8190      1.00000
    112     -20.8178      1.00000
    113     -20.8034      1.00000
    114     -20.7991      1.00000
    115     -20.7880      1.00000
    116     -20.7369      1.00000
    117     -20.6862      1.00000
    118     -20.6742      1.00000
    119     -20.6429      1.00000
    120     -20.6335      1.00000
    121     -20.6208      1.00000
    122     -20.6187      1.00000
    123     -20.6150      1.00000
    124     -20.5985      1.00000
    125     -19.8993      1.00000
    126     -19.7856      1.00000
    127     -19.6174      1.00000
    128     -19.4653      1.00000
    129     -13.6476      1.00000
    130     -13.6409      1.00000
    131     -13.6378      1.00000
    132     -13.6268      1.00000
    133     -13.6236      1.00000
    134     -13.6223      1.00000
    135     -13.6200      1.00000
    136     -13.6171      1.00000
    137     -13.6130      1.00000
    138     -13.6116      1.00000
    139     -13.6093      1.00000
    140     -13.6032      1.00000
    141     -13.5998      1.00000
    142     -13.5984      1.00000
    143     -13.5928      1.00000
    144     -13.5902      1.00000
    145     -13.5809      1.00000
    146     -13.5745      1.00000
    147     -13.5717      1.00000
    148     -13.5686      1.00000
    149     -13.5650      1.00000
    150     -13.5642      1.00000
    151     -13.5542      1.00000
    152     -13.5498      1.00000
    153     -13.5490      1.00000
    154     -13.5426      1.00000
    155     -13.5353      1.00000
    156     -13.5345      1.00000
    157     -13.5297      1.00000
    158     -13.5277      1.00000
    159     -13.5205      1.00000
    160     -13.4992      1.00000
    161     -13.4961      1.00000
    162     -13.4874      1.00000
    163     -13.4833      1.00000
    164     -13.4657      1.00000
    165     -13.4623      1.00000
    166     -13.4436      1.00000
    167     -13.4142      1.00000
    168     -13.3304      1.00000
    169     -13.3119      1.00000
    170     -13.2181      1.00000
    171     -13.0351      1.00000
    172     -13.0094      1.00000
    173     -12.9879      1.00000
    174     -12.9849      1.00000
    175     -12.9499      1.00000
    176     -12.9041      1.00000
    177     -11.5978      1.00000
    178     -11.4485      1.00000
    179     -11.4217      1.00000
    180     -11.3070      1.00000
    181     -11.0278      1.00000
    182     -10.9165      1.00000
    183     -10.8881      1.00000
    184     -10.8250      1.00000
    185     -10.7845      1.00000
    186     -10.7784      1.00000
    187     -10.7241      1.00000
    188     -10.6885      1.00000
    189     -10.6168      1.00000
    190     -10.5916      1.00000
    191     -10.5781      1.00000
    192     -10.4495      1.00000
    193     -10.2024      1.00000
    194     -10.1352      1.00000
    195     -10.0953      1.00000
    196     -10.0679      1.00000
    197     -10.0079      1.00000
    198      -9.9832      1.00000
    199      -9.9516      1.00000
    200      -9.8977      1.00000
    201      -9.8645      1.00000
    202      -9.8275      1.00000
    203      -9.7735      1.00000
    204      -9.7147      1.00000
    205      -9.2600      1.00000
    206      -9.0896      1.00000
    207      -8.9769      1.00000
    208      -8.9731      1.00000
    209      -8.9412      1.00000
    210      -8.9052      1.00000
    211      -8.8720      1.00000
    212      -8.8329      1.00000
    213      -8.8014      1.00000
    214      -8.7713      1.00000
    215      -8.7202      1.00000
    216      -8.6658      1.00000
    217      -8.5788      1.00000
    218      -8.4856      1.00000
    219      -8.4120      1.00000
    220      -8.3887      1.00000
    221      -8.2236      1.00000
    222      -8.1658      1.00000
    223      -8.1200      1.00000
    224      -8.0660      1.00000
    225      -8.0391      1.00000
    226      -8.0301      1.00000
    227      -8.0125      1.00000
    228      -8.0088      1.00000
    229      -7.9803      1.00000
    230      -7.9594      1.00000
    231      -7.9472      1.00000
    232      -7.9258      1.00000
    233      -7.8885      1.00000
    234      -7.8800      1.00000
    235      -7.8646      1.00000
    236      -7.8532      1.00000
    237      -7.8268      1.00000
    238      -7.8047      1.00000
    239      -7.7665      1.00000
    240      -7.7479      1.00000
    241      -7.7210      1.00000
    242      -7.7109      1.00000
    243      -7.6494      1.00000
    244      -7.6123      1.00000
    245      -7.6036      1.00000
    246      -7.5637      1.00000
    247      -7.5393      1.00000
    248      -7.5062      1.00000
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    250      -7.4716      1.00000
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    252      -7.3845      1.00000
    253      -7.3322      1.00000
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    255      -7.2909      1.00000
    256      -6.9027      1.00000
    257      -6.8975      1.00000
    258      -6.8743      1.00000
    259      -6.8591      1.00000
    260      -6.8482      1.00000
    261      -6.8379      1.00000
    262      -6.8130      1.00000
    263      -6.8018      1.00000
    264      -6.7833      1.00000
    265      -6.7622      1.00000
    266      -6.7114      1.00000
    267      -6.7018      1.00000
    268      -6.6699      1.00000
    269      -6.6620      1.00000
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    272      -6.6100      1.00000
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    407      -3.9604      1.00000
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    409      -3.9186      1.00000
    410      -3.9115      1.00000
    411      -3.8864      1.00000
    412      -3.8630      1.00000
    413      -3.8517      1.00000
    414      -3.8409      1.00000
    415      -3.8114      1.00000
    416      -3.7841      1.00000
    417      -3.7745      1.00000
    418      -3.7570      1.00000
    419      -3.7347      1.00000
    420      -3.7220      1.00000
    421      -3.7167      1.00000
    422      -3.6889      1.00000
    423      -3.6850      1.00000
    424      -3.6775      1.00000
    425      -3.6667      1.00000
    426      -3.6543      1.00000
    427      -3.6424      1.00000
    428      -3.6214      1.00000
    429      -3.6168      1.00000
    430      -3.6115      1.00000
    431      -3.5915      1.00000
    432      -3.5696      1.00000
    433      -3.5629      1.00000
    434      -3.5479      1.00000
    435      -3.5346      1.00000
    436      -3.5305      1.00000
    437      -3.5286      1.00000
    438      -3.5146      1.00000
    439      -3.5021      1.00000
    440      -3.4968      1.00000
    441      -3.4730      1.00000
    442      -3.4705      1.00000
    443      -3.4419      1.00000
    444      -3.4394      1.00000
    445      -3.4288      1.00000
    446      -3.4164      1.00000
    447      -3.4077      1.00000
    448      -3.4013      1.00000
    449      -3.3839      1.00000
    450      -3.3717      1.00000
    451      -3.3567      1.00000
    452      -3.3462      1.00000
    453      -3.3235      1.00000
    454      -3.3211      1.00000
    455      -3.3090      1.00000
    456      -3.3020      1.00000
    457      -3.2924      1.00000
    458      -3.2833      1.00000
    459      -3.2598      1.00000
    460      -3.2399      1.00000
    461      -3.2363      1.00000
    462      -3.2219      1.00000
    463      -3.2179      1.00000
    464      -3.1967      1.00000
    465      -3.1820      1.00000
    466      -3.1670      1.00000
    467      -3.1524      1.00000
    468      -3.1307      1.00000
    469      -3.1246      1.00000
    470      -3.1196      1.00000
    471      -3.1113      1.00000
    472      -3.1070      1.00000
    473      -3.0964      1.00000
    474      -3.0942      1.00000
    475      -3.0803      1.00000
    476      -3.0725      1.00000
    477      -3.0571      1.00000
    478      -3.0332      1.00000
    479      -3.0249      1.00000
    480      -3.0196      1.00000
    481      -3.0085      1.00000
    482      -2.9870      1.00000
    483      -2.9725      1.00000
    484      -2.9650      1.00000
    485      -2.9530      1.00000
    486      -2.9394      1.00000
    487      -2.9346      1.00000
    488      -2.9284      1.00000
    489      -2.9085      1.00000
    490      -2.8869      1.00000
    491      -2.8826      1.00000
    492      -2.8710      1.00000
    493      -2.8549      1.00000
    494      -2.8479      1.00000
    495      -2.8319      1.00000
    496      -2.8120      1.00000
    497      -2.8049      1.00000
    498      -2.8043      1.00000
    499      -2.7983      1.00000
    500      -2.7804      1.00000
    501      -2.7603      1.00000
    502      -2.7563      1.00000
    503      -2.7444      1.00000
    504      -2.7308      1.00000
    505      -2.7174      1.00000
    506      -2.7108      1.00000
    507      -2.7066      1.00000
    508      -2.6826      1.00000
    509      -2.6546      1.00000
    510      -2.6373      1.00000
    511      -2.6277      1.00000
    512      -2.6220      1.00000
    513      -2.6043      1.00000
    514      -2.6026      1.00000
    515      -2.5907      1.00000
    516      -2.5739      1.00000
    517      -2.5587      1.00000
    518      -2.5498      1.00000
    519      -2.5457      1.00000
    520      -2.5342      1.00000
    521      -2.5239      1.00000
    522      -2.5141      1.00000
    523      -2.4914      1.00000
    524      -2.4849      1.00000
    525      -2.4671      1.00000
    526      -2.4556      1.00000
    527      -2.4259      1.00000
    528      -2.4218      1.00000
    529      -2.4093      1.00000
    530      -2.3856      1.00000
    531      -2.3535      1.00000
    532      -2.3273      1.00000
    533      -2.3124      1.00000
    534      -2.2749      1.00000
    535      -2.2454      1.00000
    536      -2.2354      1.00000
    537      -2.2063      1.00000
    538      -2.1772      1.00000
    539      -2.1297      1.00000
    540      -2.1223      1.00000
    541      -2.1149      1.00000
    542      -2.0754      1.00000
    543      -2.0667      1.00000
    544      -2.0462      1.00000
    545      -2.0329      1.00000
    546      -2.0165      1.00000
    547      -2.0099      1.00000
    548      -1.9964      1.00000
    549      -1.9913      1.00000
    550      -1.9703      1.00000
    551      -1.9505      1.00000
    552      -1.9360      1.00000
    553      -1.9086      1.00000
    554      -1.8797      1.00000
    555      -1.8677      1.00000
    556      -1.7829      1.00000
    557      -1.7364      1.00000
    558      -1.5320      1.00000
    559      -1.3737      1.00000
    560      -1.1568      1.00000
    561       2.0604      1.00000
    562       5.7992      0.00000
    563       7.0544      0.00000
    564       7.0847      0.00000
    565       7.1104      0.00000
    566       7.1551      0.00000
    567       7.1663      0.00000
    568       7.2370      0.00000
    569       7.2964      0.00000
    570       7.3579      0.00000
    571       7.3927      0.00000
    572       7.4705      0.00000
    573       7.5342      0.00000
    574       7.5757      0.00000
    575       7.9027      0.00000
    576       8.2545      0.00000
    577       8.2665      0.00000
    578       8.3162      0.00000
    579       8.3299      0.00000
    580       8.3460      0.00000
    581       8.3794      0.00000
    582       8.4287      0.00000
    583       8.4463      0.00000
    584       8.5012      0.00000
    585       8.5136      0.00000
    586       8.5401      0.00000
    587       8.6090      0.00000
    588       8.6544      0.00000
    589       8.7306      0.00000
    590       8.7412      0.00000
    591       8.7564      0.00000
    592       8.7804      0.00000
    593       8.8476      0.00000
    594       8.8898      0.00000
    595       8.9271      0.00000
    596       8.9633      0.00000
    597       8.9930      0.00000
    598       9.0566      0.00000
    599       9.0672      0.00000
    600       9.1301      0.00000
    601       9.1592      0.00000
    602       9.1701      0.00000
    603       9.2011      0.00000
    604       9.2304      0.00000
    605       9.2419      0.00000
    606       9.2531      0.00000
    607       9.2710      0.00000
    608       9.2888      0.00000
    609       9.2973      0.00000
    610       9.3306      0.00000
    611       9.3422      0.00000
    612       9.3584      0.00000
    613       9.3915      0.00000
    614       9.4142      0.00000
    615       9.4230      0.00000
    616       9.4373      0.00000
    617       9.4653      0.00000
    618       9.4790      0.00000
    619       9.4962      0.00000
    620       9.5133      0.00000
    621       9.5609      0.00000
    622       9.5879      0.00000
    623       9.6155      0.00000
    624       9.6294      0.00000
    625       9.6511      0.00000
    626       9.6684      0.00000
    627       9.6757      0.00000
    628       9.6993      0.00000
    629       9.7142      0.00000
    630       9.7369      0.00000
    631       9.7408      0.00000
    632       9.7516      0.00000
    633       9.7642      0.00000
    634       9.7787      0.00000
    635       9.7869      0.00000
    636       9.8036      0.00000
    637       9.8437      0.00000
    638       9.8681      0.00000
    639       9.8808      0.00000
    640       9.9043      0.00000
    641       9.9105      0.00000
    642       9.9482      0.00000
    643       9.9585      0.00000
    644       9.9879      0.00000
    645      10.0193      0.00000
    646      10.0365      0.00000
    647      10.0746      0.00000
    648      10.0811      0.00000
    649      10.1171      0.00000
    650      10.1543      0.00000
    651      10.1774      0.00000
    652      10.1867      0.00000
    653      10.1954      0.00000
    654      10.2072      0.00000
    655      10.2297      0.00000
    656      10.2571      0.00000
    657      10.2924      0.00000
    658      10.2996      0.00000
    659      10.3090      0.00000
    660      10.3165      0.00000
    661      10.3315      0.00000
    662      10.3556      0.00000
    663      10.3757      0.00000
    664      10.3859      0.00000
    665      10.4224      0.00000
    666      10.4535      0.00000
    667      10.4622      0.00000
    668      10.4802      0.00000
    669      10.5124      0.00000
    670      10.5170      0.00000
    671      10.5413      0.00000
    672      10.5459      0.00000
    673      10.5683      0.00000
    674      10.5815      0.00000
    675      10.6021      0.00000
    676      10.6202      0.00000
    677      10.6260      0.00000
    678      10.6570      0.00000
    679      10.6865      0.00000
    680      10.7035      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.080
  0.182   2.592  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.080  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.055   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.894
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.689
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.558   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.260
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.706   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.264
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.749   0.000   5.306
  138        1.555   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.293
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.796   6.621 874.165



 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  -0.001  -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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000  -0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.631   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    520.9238: real time    523.0628
    FORNL :  cpu time      0.8146: real time      0.8182
    STRESS:  cpu time      2.4629: real time      2.4736
    FORCOR:  cpu time      0.1943: real time      0.1950
    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  -14574.75653-13305.28970-14593.42866   298.54321  -194.44939   907.25003
  Hartree  8665.84852  9790.46138  8636.09490   186.69298  -162.88501   714.24693
  E(xc)   -3265.50678 -3261.20098 -3264.09481    -1.15345    -0.13423     0.29148
  Local   -9926.77508-12301.45129 -9852.74895  -484.18589   363.56694 -1618.12043
  n-local  -524.27498  -580.49192  -546.43501    14.99156     1.00742    -2.25865
  augment   648.52084   655.88278   648.77766    -3.30532     0.35138    -1.09250
  Kinetic 19640.41461 19656.61759 19643.70100    -6.92488     3.32652    -1.87578
  Fock    -3096.99565 -3093.44679 -3094.36659    -1.13039    -1.44875     1.21442
  -------------------------------------------------------------------------------------
  Total     -36.30467   -41.69856   -25.28007     3.52782     9.33488    -0.34450
  in kB     -19.19213   -22.04356   -13.36407     1.86495     4.93480    -0.18211
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.117E+01 -.446E+02 0.292E+02   -.144E+01 0.429E+02 -.289E+02   0.203E+00 0.123E+01 -.210E+00
   -.364E+01 -.748E+01 0.955E+01   0.327E+01 0.706E+01 -.950E+01   0.272E+00 0.312E+00 -.443E-01
   -.295E+02 0.479E+02 0.330E+02   0.282E+02 -.463E+02 -.324E+02   0.956E+00 -.117E+01 -.506E+00
   0.117E+01 -.113E+02 0.298E+02   -.146E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.798E+01 -.750E+01 0.341E+02   -.819E+01 0.721E+01 -.335E+02   0.159E+00 0.218E+00 -.433E+00
   0.966E+01 -.279E+01 0.210E+02   -.996E+01 0.248E+01 -.206E+02   0.222E+00 0.232E+00 -.292E+00
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   0.195E+00 0.678E+02 0.866E+02   -.367E+00 -.817E+02 -.106E+03   0.137E+00 0.113E+02 0.156E+02
   0.101E+02 0.670E+02 0.943E+02   -.135E+02 -.809E+02 -.112E+03   0.270E+01 0.113E+02 0.144E+02
   -.314E+01 0.757E+02 0.872E+02   0.320E+01 -.900E+02 -.106E+03   -.546E-01 0.116E+02 0.155E+02
   -.142E+01 0.725E+02 0.898E+02   0.682E+00 -.864E+02 -.109E+03   0.592E+00 0.113E+02 0.153E+02
   -.119E+02 0.682E+02 0.791E+02   0.122E+02 -.821E+02 -.985E+02   -.265E+00 0.113E+02 0.157E+02
   0.117E+01 0.770E+02 0.911E+02   -.754E+00 -.912E+02 -.110E+03   -.344E+00 0.115E+02 0.153E+02
   0.126E+01 0.706E+02 0.889E+02   -.180E+01 -.838E+02 -.108E+03   0.436E+00 0.107E+02 0.158E+02
   0.126E+02 0.694E+01 -.156E+03   -.181E+02 -.850E+01 0.182E+03   0.450E+01 0.126E+01 -.207E+02
   0.236E+02 0.140E+00 -.152E+03   -.319E+02 -.152E+01 0.177E+03   0.673E+01 0.112E+01 -.199E+02
   0.483E+01 0.125E+02 -.140E+03   -.104E+02 -.132E+02 0.165E+03   0.447E+01 0.532E+00 -.202E+02
   0.862E+01 0.824E+01 -.151E+03   -.146E+02 -.807E+01 0.175E+03   0.482E+01 -.144E+00 -.197E+02
   0.125E+02 0.980E+01 -.146E+03   -.175E+02 -.105E+02 0.171E+03   0.409E+01 0.577E+00 -.200E+02
   0.104E+02 0.742E+01 -.147E+03   -.138E+02 -.858E+01 0.172E+03   0.269E+01 0.930E+00 -.202E+02
   0.144E+02 0.845E+01 -.141E+03   -.194E+02 -.882E+01 0.166E+03   0.408E+01 0.300E+00 -.200E+02
   0.169E+02 0.113E+02 -.147E+03   -.221E+02 -.118E+02 0.172E+03   0.422E+01 0.404E+00 -.203E+02
   -.259E+01 -.136E+02 0.152E+03   0.730E+01 0.138E+02 -.177E+03   -.381E+01 -.193E+00 0.203E+02
   -.606E+01 -.848E+01 0.144E+03   0.107E+02 0.945E+01 -.170E+03   -.372E+01 -.785E+00 0.204E+02
   -.189E+02 -.112E+01 0.149E+03   0.247E+02 0.233E+01 -.174E+03   -.467E+01 -.970E+00 0.201E+02
   -.150E+02 -.997E+01 0.151E+03   0.209E+02 0.110E+02 -.176E+03   -.482E+01 -.808E+00 0.205E+02
   -.135E+02 -.177E+02 0.147E+03   0.164E+02 0.167E+02 -.172E+03   -.240E+01 0.779E+00 0.198E+02
   -.114E+02 -.849E+01 0.148E+03   0.162E+02 0.916E+01 -.173E+03   -.389E+01 -.531E+00 0.202E+02
   -.876E+01 -.637E+01 0.148E+03   0.139E+02 0.716E+01 -.173E+03   -.419E+01 -.636E+00 0.199E+02
   -.139E+02 -.101E+02 0.146E+03   0.191E+02 0.107E+02 -.171E+03   -.422E+01 -.493E+00 0.200E+02
   -.112E+03 0.376E+02 -.511E+01   0.132E+03 -.440E+02 0.885E+01   -.163E+02 0.519E+01 -.302E+01
   -.105E+03 0.385E+02 -.131E+02   0.125E+03 -.450E+02 0.168E+02   -.161E+02 0.533E+01 -.297E+01
   -.870E+02 0.871E+02 0.329E+02   0.115E+03 -.885E+02 -.271E+02   -.225E+02 0.114E+01 -.474E+01
   -.111E+03 0.432E+02 -.762E+01   0.131E+03 -.502E+02 0.115E+02   -.161E+02 0.568E+01 -.315E+01
   -.106E+03 0.430E+02 -.167E+01   0.126E+03 -.495E+02 0.470E+01   -.162E+02 0.524E+01 -.244E+01
   -.108E+03 0.460E+02 -.749E+01   0.128E+03 -.529E+02 0.112E+02   -.161E+02 0.561E+01 -.297E+01
   -.107E+03 0.497E+02 -.568E+01   0.128E+03 -.572E+02 0.867E+01   -.169E+02 0.611E+01 -.242E+01
   -.105E+03 0.423E+02 -.593E+01   0.125E+03 -.491E+02 0.928E+01   -.163E+02 0.553E+01 -.271E+01
   0.108E+03 -.408E+02 0.200E+02   -.126E+03 0.471E+02 -.244E+02   0.146E+02 -.515E+01 0.354E+01
   0.105E+03 -.313E+02 0.504E+01   -.125E+03 0.371E+02 -.783E+01   0.160E+02 -.470E+01 0.224E+01
   0.107E+03 -.385E+02 0.490E+01   -.127E+03 0.452E+02 -.829E+01   0.162E+02 -.547E+01 0.273E+01
   0.106E+03 -.424E+02 0.656E+01   -.126E+03 0.485E+02 -.102E+02   0.161E+02 -.496E+01 0.293E+01
   0.108E+03 -.499E+02 0.104E+02   -.128E+03 0.567E+02 -.140E+02   0.163E+02 -.548E+01 0.289E+01
   0.110E+03 -.416E+02 0.107E+01   -.129E+03 0.485E+02 -.504E+01   0.161E+02 -.558E+01 0.320E+01
   0.109E+03 -.386E+02 0.482E+01   -.129E+03 0.450E+02 -.808E+01   0.163E+02 -.518E+01 0.263E+01
   0.107E+03 -.481E+02 0.617E+01   -.127E+03 0.546E+02 -.981E+01   0.166E+02 -.531E+01 0.293E+01
   -.698E+02 -.582E+02 0.734E+02   0.839E+02 0.649E+02 -.865E+02   -.114E+02 -.547E+01 0.105E+02
   -.736E+02 -.486E+02 0.700E+02   0.876E+02 0.552E+02 -.836E+02   -.113E+02 -.535E+01 0.110E+02
   -.767E+02 -.335E+02 0.717E+02   0.907E+02 0.403E+02 -.857E+02   -.113E+02 -.551E+01 0.113E+02
   -.752E+02 -.495E+02 0.767E+02   0.892E+02 0.562E+02 -.898E+02   -.113E+02 -.543E+01 0.106E+02
   -.728E+02 -.502E+02 0.761E+02   0.858E+02 0.563E+02 -.899E+02   -.106E+02 -.488E+01 0.111E+02
   -.746E+02 -.437E+02 0.759E+02   0.884E+02 0.502E+02 -.898E+02   -.112E+02 -.527E+01 0.113E+02
   -.713E+02 -.438E+02 0.743E+02   0.852E+02 0.502E+02 -.879E+02   -.112E+02 -.520E+01 0.110E+02
   -.717E+02 -.504E+02 0.771E+02   0.855E+02 0.573E+02 -.904E+02   -.111E+02 -.557E+01 0.107E+02
   0.777E+02 0.438E+02 -.762E+02   -.915E+02 -.497E+02 0.905E+02   0.112E+02 0.479E+01 -.115E+02
   0.756E+02 0.464E+02 -.647E+02   -.880E+02 -.522E+02 0.773E+02   0.100E+02 0.474E+01 -.102E+02
   0.717E+02 0.533E+02 -.729E+02   -.852E+02 -.602E+02 0.864E+02   0.110E+02 0.555E+01 -.109E+02
   0.692E+02 0.503E+02 -.726E+02   -.827E+02 -.575E+02 0.861E+02   0.110E+02 0.585E+01 -.110E+02
   0.767E+02 0.460E+02 -.771E+02   -.907E+02 -.528E+02 0.908E+02   0.113E+02 0.555E+01 -.111E+02
   0.611E+02 0.403E+02 -.770E+02   -.760E+02 -.458E+02 0.886E+02   0.121E+02 0.445E+01 -.937E+01
   0.755E+02 0.502E+02 -.744E+02   -.894E+02 -.568E+02 0.881E+02   0.112E+02 0.530E+01 -.111E+02
   0.767E+02 0.475E+02 -.738E+02   -.907E+02 -.542E+02 0.873E+02   0.113E+02 0.543E+01 -.109E+02
   -.189E+02 -.276E+02 -.567E+01   0.187E+02 0.269E+02 0.519E+01   0.212E+00 0.576E+00 0.470E+00
 -----------------------------------------------------------------------------------------------
   0.381E+01 -.887E+00 0.101E+02   0.277E-12 0.959E-13 0.133E-11   -.376E+01 0.103E+01 -.922E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58285      2.55448      4.98845        -0.000431     -0.000951     -0.000059
      1.61249     -1.00620     11.85999        -0.000709      0.000438      0.000549
      1.73543     10.31048      4.94725         0.003241     -0.001729     -0.001605
     -0.18953      6.50408     11.88830        -0.001725      0.000474      0.000780
     10.92715      2.63247      4.98475        -0.000096     -0.000061      0.000052
      8.94440     -1.00820     11.83930        -0.000633     -0.000983     -0.000591
      9.20570     10.17936      4.97518         0.000448     -0.001608      0.000166
      7.14915      6.51012     11.84886        -0.000521     -0.000274     -0.000379
     -0.00738      1.19870      1.91457        -0.000879      0.000383     -0.000202
     -1.96873     -2.42375      8.76378         0.003425      0.001316     -0.000781
     -1.87034      8.75784      1.90676         0.000010      0.000682      0.000549
     -3.84795      5.09338      8.78209         0.000974      0.000827     -0.000908
      7.17909      1.16971      1.96805        -0.001412     -0.001269      0.001287
      5.27063     -2.36924      8.64979         0.000065      0.000060     -0.001021
      5.45771      8.74578      1.91072        -0.000279     -0.000284     -0.000586
      3.45510      5.07099      8.77201        -0.000325      0.000182      0.000146
      1.86716     -5.26428     12.33406        -0.002121      0.001014     -0.002411
      2.02811      5.95113      5.47547         0.000095      0.000935     -0.000559
      0.05144      2.30324     12.33807        -0.000629      0.000788     -0.000060
     11.23445     -1.60927      5.45966         0.000989     -0.001371     -0.002082
      9.16863     -5.24011     12.33143        -0.000911     -0.000698      0.000448
      9.35887      5.93348      5.45955         0.000470     -0.000609     -0.000061
      7.38198      2.27908     12.34607        -0.000321     -0.002065      0.000657
     -0.29610      5.45255      1.41837        -0.001043      0.001415     -0.000344
     -2.27661      1.82506      8.29033        -0.000871      0.000679      0.000241
     -2.12410     12.94578      1.40322        -0.000850      0.000303      0.000632
     -4.09702      9.27215      8.30424         0.000254     -0.000103      0.000685
      7.01363      5.44043      1.43037        -0.000883      0.000063      0.002010
      5.03287      1.78092      8.31360        -0.000292     -0.000513      0.001037
      5.23230     12.95858      1.42121        -0.000179     -0.000955     -0.000214
      3.21782      9.34842      8.27710        -0.000455     -0.000074     -0.000959
      3.82517      5.41363      1.15003        -0.001219      0.000564      0.000914
      1.82395      1.75877      8.09129         0.006616      0.000676      0.009852
      2.01783     12.91810      1.19284        -0.001068     -0.000108      0.000518
      0.00748      9.31363      8.00950         0.000507      0.002279     -0.000220
     11.15745      5.38930      1.17270         0.000211     -0.000918     -0.001291
      9.19589      1.74260      8.06434         0.009785     -0.002125     -0.003639
      9.34793     12.92156      1.15126        -0.000588      0.000797     -0.000827
      7.36318      9.24176      8.06469        -0.000591     -0.000758      0.000048
     -0.23084     -1.52189      5.71426         0.000983      0.001648     -0.000467
     -2.28688     -5.15908     12.54347        -0.001146      0.000731     -0.000629
     -2.10243      5.97867      5.70590        -0.000219      0.002424     -0.002194
     -4.07252      2.34225     12.58130         0.006216      0.000107      0.001616
      7.13438     -1.56415      5.72879        -0.006541     -0.007480      0.000935
      5.04684     -5.19701     12.60485        -0.001215      0.000747     -0.000119
      5.22045      5.99055      5.71930        -0.000354     -0.000416      0.000894
      3.24674      2.34174     12.58320        -0.000778     -0.000606     -0.004773
      3.76762      2.44908      1.01819        -0.001501      0.000386      0.000287
      1.76271     -1.20547      8.07506         0.000218      0.001394     -0.000198
      1.97729      9.93728      1.07727        -0.005706      0.001010      0.004529
     -0.03523      6.32158      7.95892        -0.000915      0.003113     -0.000808
     11.10669      2.40088      1.08337        -0.000405     -0.000699      0.000488
      9.23306     -1.24099      7.97302        -0.000717     -0.001206     -0.000357
      9.29576      9.93231      1.07277         0.003022      0.000301     -0.003614
      7.31372      6.26542      7.95701         0.001820     -0.002165      0.000059
     -0.22611      1.45881      5.81181        -0.001612      0.001555      0.001278
     -2.22720     -2.18354     12.66432        -0.000344      0.001281     -0.000116
     -2.07966      8.95876      5.78040         0.009102      0.002730     -0.004050
     -4.02652      5.30858     12.69304        -0.000019     -0.000371      0.000957
      7.08853      1.43375      5.82687         0.001163     -0.001002      0.001688
      5.09780     -2.20920     12.69546        -0.004285     -0.008222     -0.003667
      5.28680      8.97925      5.80372        -0.000022     -0.000508      0.000053
      3.28645      5.32942     12.66585        -0.000508      0.000186     -0.000093
      3.60681     -0.16186      2.70841        -0.001486     -0.000580      0.000350
      1.60257     -3.84271      9.63148        -0.000991     -0.000530      0.003338
      1.83235      7.32695      2.73979        -0.000731      0.000231      0.000588
     -0.15406      3.71519      9.62465        -0.001653     -0.002831      0.004021
     10.96144     -0.20691      2.74732        -0.000740      0.000231     -0.000277
      8.98118     -3.85153      9.62176        -0.000367     -0.001362      0.000838
      9.15543      7.31613      2.74137        -0.003264      0.002809      0.003030
      7.16835      3.65048      9.62514         0.001098     -0.001310      0.002203
     -0.09260      4.06668      4.14345        -0.000458      0.000510      0.000036
     -2.08007      0.43113     11.00583         0.000137      0.001038     -0.000887
     -1.90848     11.52818      4.09693         0.004543      0.001892      0.000046
     -3.88258      7.91830     11.02183         0.007948     -0.001179      0.003543
      7.21514      4.05683      4.15489         0.000160     -0.000553      0.001653
      5.25307      0.40397     11.03524        -0.000749     -0.000762      0.000617
      5.53809     11.58066      4.12181         0.001713     -0.001479     -0.001327
      3.43675      7.93763     10.99832        -0.000848      0.000389     -0.000542
     -1.75429     -1.98311      5.83769         0.002085      0.000047     -0.002579
     -3.80706     -5.62082     12.68256         0.000165     -0.000597     -0.000712
     -3.62878      5.53280      5.84431         0.001741      0.001461     -0.001755
     -5.59891      1.90311     12.72452        -0.001621     -0.002048     -0.000240
      5.70119     -2.16262      5.92303         0.004156      0.000091     -0.001536
      3.52650     -5.66199     12.74190         0.001386     -0.001587      0.001470
      3.69292      5.55983      5.86715         0.000278      0.000413      0.001840
      1.71874      1.90228     12.71192        -0.000078      0.002031      0.000379
      5.35495      5.85124      1.02568        -0.001114      0.001179     -0.000083
      3.36147      2.16273      7.95830        -0.000873      0.001428     -0.000244
      3.55548     13.33514      1.05823         0.000463      0.000312      0.001701
      1.54592      9.71766      7.89825         0.000966      0.001057     -0.000922
     12.68361      5.83332      1.03717        -0.000682      0.000543     -0.000012
     10.70752      2.23867      7.91525        -0.002617     -0.000232      0.001064
     10.86827     13.37194      0.99130         0.000319      0.001621     -0.001002
      8.89051      9.67337      7.92689         0.000487      0.000604      0.000539
      3.90557      1.37726      2.20113        -0.001488      0.000495     -0.001241
      1.71185     -2.23835      9.33670        -0.000056      0.001753     -0.000202
      2.10024      8.88906      2.30932         0.000682      0.002302     -0.002321
      0.08064      5.29314      9.21698        -0.001144      0.002681     -0.001570
     11.22755      1.36357      2.32877        -0.000892     -0.000563      0.000797
      9.31579     -2.29366      9.21206         0.001826     -0.002164     -0.000042
      9.41139      8.88265      2.30834        -0.000198     -0.000346     -0.000495
      7.44898      5.21170      9.18717         0.000636     -0.001797      0.000656
     -0.33979      2.49860      4.56552        -0.000697      0.003641     -0.000003
     -2.35100     -1.13288     11.43210         0.000514     -0.000596      0.000814
     -2.30580      9.97262      4.53486        -0.000156      0.002541      0.002199
     -4.17328      6.36345     11.46570        -0.001386      0.000533      0.000493
      6.97290      2.49171      4.59129         0.000800     -0.001422      0.000794
      4.96960     -1.15577     11.46700        -0.003319      0.000676      0.001720
      5.21416     10.02544      4.56208         0.002128     -0.000118     -0.000026
      3.17108      6.36598     11.41768        -0.001662      0.000522      0.000026
      5.02804      2.39762      0.06184        -0.001571     -0.000308      0.000611
      3.10753     -1.32853      7.29772        -0.002224     -0.001330     -0.000774
      3.23978      9.86648      0.11570         0.003215      0.002197     -0.000955
      1.22844      6.22640      7.00242        -0.000796      0.001286     -0.000570
     12.36090      2.31512      0.11366         0.000942     -0.001970      0.000872
     10.49833     -1.34309      7.01882         0.002600     -0.001510     -0.001912
     10.55253      9.84237      0.11047         0.000644     -0.001880      0.000542
      8.56788      6.19658      6.98802         0.001065     -0.001825      0.001403
     -1.50000      1.55148      6.75734        -0.000670      0.002282      0.000570
     -3.47522     -2.10992     13.64278        -0.000751      0.001698     -0.000538
     -3.31491      8.99375      6.77890        -0.003668      0.000037      0.003667
     -5.29512      5.34198     13.63959        -0.000773     -0.001216      0.000057
      5.83586      1.54266      6.79191         0.000427     -0.001492      0.000387
      3.84925     -2.12850     13.66977        -0.001009     -0.000791      0.003378
      4.02406      9.06838      6.75775         0.000129     -0.000150     -0.001319
      2.02552      5.41703     13.62569        -0.002099     -0.000941      0.000368
      4.85531     -1.05834      2.12153        -0.000016      0.000324      0.000332
      2.84394     -4.63954      8.92814         0.000418      0.001116      0.000520
      3.05752      6.46441      2.09457         0.001761     -0.002663     -0.001997
      1.09229      2.88084      8.99383         0.000550      0.001449      0.000724
     12.18656     -1.07039      2.10733        -0.000849     -0.000176     -0.000334
     10.19749     -4.75827      9.02458        -0.001532     -0.004611      0.002319
     10.38123      6.44131      2.11309        -0.001035      0.000402      0.000987
      8.39378      2.76237      9.01802        -0.001556     -0.001479      0.003025
     -1.33506      4.91981      4.76674         0.001662      0.003017     -0.001876
     -3.31555      1.29109     11.62893        -0.000265      0.000511     -0.001823
     -3.06642     12.47327      4.76794         0.008037      0.006042      0.003370
     -5.10161      8.82621     11.61204        -0.000639      0.002104     -0.000288
      5.99028      4.93453      4.77875        -0.000541     -0.000743      0.001917
      4.02853      1.29129     11.64923        -0.002052      0.001701      0.000138
      7.99963     -2.49283      4.73201         0.002895     -0.001426     -0.002535
      2.21830      8.80163     11.64873        -0.000146      0.000894     -0.001211
      3.63805     -0.05302      4.27527        -0.001589     -0.000630      0.000129
      1.74892     -3.95064     11.21752        -0.000030      0.000147     -0.000264
      1.92159      7.26476      4.33403         0.000968      0.000033     -0.000675
     -0.07360      3.64490     11.22404        -0.000961      0.001755     -0.001496
     11.05633     -0.27098      4.34436        -0.000659     -0.001025     -0.000717
      9.03364     -3.89972     11.22338        -0.002916     -0.000509      0.000984
      9.24875      7.26712      4.33858        -0.001304      0.001561     -0.004420
      7.25084      3.61005     11.22402         0.000892     -0.000306      0.001391
     -0.17283      4.12308      2.54398        -0.001181      0.000524     -0.000787
     -2.15703      0.49114      9.40953         0.002172      0.000239     -0.000479
     -2.09736     11.59270      2.49731        -0.001096      0.000302      0.000649
     -3.96040      7.93683      9.42285         0.000154     -0.000555     -0.001878
      7.11793      4.10851      2.55591        -0.001272     -0.000069      0.001138
      5.18710      0.46110      9.44090        -0.001099     -0.000025      0.000575
      5.43637     11.61350      2.51906         0.000833     -0.001739     -0.001147
      3.34209      8.00971      9.40314         0.000201     -0.000207     -0.000711
      3.65465      3.90944      1.72920        -0.000703      0.000003     -0.000152
      1.57626      0.28908      8.73115         0.001254      0.003025     -0.001212
      1.86082     11.40439      1.76422        -0.002072     -0.000765     -0.000412
     -0.16895      7.80610      8.61143        -0.000367     -0.000351     -0.000653
     11.00266      3.87950      1.75823        -0.000169     -0.000268     -0.000445
      9.12946      0.23311      8.66261         0.004785      0.000913      0.001807
      9.19289     11.41253      1.73677        -0.000908     -0.000896     -0.001768
      7.20601      7.73139      8.65138         0.001896     -0.001476      0.000023
     -0.11177     -0.00771      5.12491        -0.000331      0.001333      0.001464
     -2.13823     -3.64817     11.95822         0.000346     -0.000498     -0.001446
     -1.94285      7.47847      5.10819        -0.001572      0.002956     -0.001479
     -3.89678      3.84545     11.98822        -0.000310     -0.000169      0.000916
      7.19235     -0.03218      5.14745         0.000651     -0.000906      0.000466
      5.19472     -3.68676     12.02437        -0.001263      0.002262      0.001027
      5.38646      7.49758      5.13054         0.000799     -0.000934      0.000921
      3.39972      3.85043     11.99526         0.000229      0.000323     -0.000122
      1.30459      4.54379      4.74331         0.001218      0.001024     -0.001622
     -0.67935      0.89955     11.60750         0.001063      0.000491      0.000184
     -0.46020     11.84811      4.59756         0.006099     -0.001550     -0.005463
     -2.47050      8.35812     11.62138        -0.004699     -0.000472     -0.000208
      8.62817      4.53067      4.72674        -0.000836     -0.000269      0.000081
      6.66393      0.85956     11.62965        -0.000747     -0.001183      0.000722
      6.96851     11.99652      4.70372         0.002481     -0.002278     -0.002377
      4.84846      8.38961     11.59068        -0.000813     -0.000803     -0.000166
      2.22309     -0.66848      2.07324        -0.002051     -0.001362     -0.002397
      0.20745     -4.36128      9.05347        -0.001807     -0.000774     -0.000494
      0.42313      6.86282      2.14903        -0.001085      0.000351      0.000027
     -1.55169      3.23101      9.02697         0.000416      0.001472      0.000624
      9.55352     -0.66563      2.15308        -0.000686     -0.001075     -0.000351
      7.57384     -4.29222      9.01302         0.000031     -0.000542     -0.000695
      7.74435      6.84676      2.16316        -0.000639      0.000808      0.000303
      5.75511      3.19946      9.04214         0.001057     -0.000453      0.000652
      1.15508      1.77928      6.60470        -0.001440      0.002008     -0.000329
     -0.82215     -1.87086     13.42386        -0.000264     -0.000991      0.000202
     -0.67766      9.30095      6.53082        -0.001354     -0.000102     -0.000645
     -2.63034      5.63001     13.46316        -0.000706      0.000956      0.000725
      8.49521      1.74295      6.59513        -0.002066     -0.001180     -0.000456
      6.50502     -1.89860     13.45281        -0.000735      0.000375      0.000710
      6.68159      9.26794      6.58870         0.000319     -0.000370      0.000740
      4.68135      5.64399     13.43634        -0.001237      0.001164     -0.000843
      2.35998      2.15115      0.26054        -0.000961      0.000760     -0.000212
      0.41345     -1.51300      7.20402        -0.001796      0.002234      0.001450
      0.58445      9.61975      0.29893         0.000520     -0.001900     -0.001938
     -1.42346      5.96845      7.18639         0.000282      0.002815     -0.000473
      9.70613      2.08483      0.32172         0.000087     -0.000433      0.001416
      7.86020     -1.52151      7.18889         0.002081     -0.002914     -0.000404
      7.89347      9.62406      0.30618         0.000451     -0.000121      0.000690
      5.91040      5.96093      7.19591         0.000506     -0.001260      0.000680
      3.84912     -1.56484      5.49496         0.000530     -0.001351     -0.000623
 -----------------------------------------------------------------------------------
    total drift:                                0.061035      0.021319      0.066751


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49948283 eV

  energy  without entropy=    -2093.49948283  energy(sigma->0) =    -2093.49948283

 d Force = 0.1761119E-04[ 0.109E-04, 0.243E-04]  d Energy = 0.1613507E-04 0.148E-05
 d Force = 0.7633335E-02[ 0.763E-02, 0.763E-02]  d Ewald  = 0.7633213E-02 0.122E-06


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


    POTLOK:  cpu time      2.8776: real time      2.8869


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.957E-04   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0271
 eigenvalue spectrum of G is  3.7401  0.1842  0.1842  0.0000


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


    WAVPRE:  cpu time      0.0201: real time      0.0882
    FEWALD:  cpu time      0.0124: real time      0.0124

 real space projection operators:
  total allocation   :      20738.73 KBytes
  max/ min on nodes  :       1243.77        469.33

    ORTHCH:  cpu time      0.5824: real time      0.5850
    POTLOK:  cpu time      2.8768: real time      2.8863
    EDDIAG:  cpu time    279.1199: real time    280.3376
    CHARGE:  cpu time      0.1729: real time      0.1737
 writing wavefunctions
     LOOP+:  cpu time   4714.2830: real time   4752.3549


--------------------------------------- Ionic step       18  -------------------------------------------




--------------------------------------- Iteration     18(   1)  ---------------------------------------


    POTLOK:  cpu time      2.0304: real time      2.0388
    SETDIJ:  cpu time      2.6904: real time      2.6998
    TRIAL :  cpu time    278.6474: real time    279.8922
    CORREC:  cpu time    279.9685: real time    281.2558
    CHARGE:  cpu time      0.1678: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time    563.5169: real time    566.0676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3929826E-04  (-0.4037835E-04)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298717 magnetization       2.8715002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81297930
  -Hartree energ DENC   =    -27092.40594737
  -exchange      EXHF   =      4808.52992126
  -V(xc)+E(xc)   XCENC  =      1971.02023697
  PAW double counting   =    319220.99149119  -318343.37912513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22075956
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49944285 eV

  energy without entropy =    -2093.49944285  energy(sigma->0) =    -2093.49944285
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1825: real time      0.1833
    SETDIJ:  cpu time      2.6805: real time      2.6897
    TRIAL :  cpu time    297.1401: real time    303.4334
    CORREC:  cpu time    281.4331: real time    282.6580
    CHARGE:  cpu time      0.1733: real time      0.1740
    --------------------------------------------
      LOOP:  cpu time    581.6207: real time    589.1511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4038266E-04  (-0.7972649E-05)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298816 magnetization       2.8715054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81297930
  -Hartree energ DENC   =    -27092.40310259
  -exchange      EXHF   =      4808.52993303
  -V(xc)+E(xc)   XCENC  =      1971.02025296
  PAW double counting   =    319221.16865675  -318343.55619995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22376322
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49948323 eV

  energy without entropy =    -2093.49948323  energy(sigma->0) =    -2093.49948323
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1829: real time      0.1838
    SETDIJ:  cpu time      2.6887: real time      2.6974
    TRIAL :  cpu time    324.1258: real time    327.8114
    CORREC:  cpu time    344.8521: real time    350.4551
    CHARGE:  cpu time      1.1745: real time      1.2312
    --------------------------------------------
      LOOP:  cpu time    673.0252: real time    682.3914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7973270E-05  (-0.1737267E-05)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298780 magnetization       2.8715031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81297930
  -Hartree energ DENC   =    -27092.40557989
  -exchange      EXHF   =      4808.53012547
  -V(xc)+E(xc)   XCENC  =      1971.02033056
  PAW double counting   =    319221.51727039  -318343.90496562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22141191
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49949121 eV

  energy without entropy =    -2093.49949121  energy(sigma->0) =    -2093.49949121
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2056: real time      0.2064
    SETDIJ:  cpu time      2.6893: real time      2.6982
    TRIAL :  cpu time    282.3630: real time    283.7336
    CORREC:  cpu time    283.0005: real time    284.5015
    CHARGE:  cpu time      0.1690: real time      0.1698
    --------------------------------------------
      LOOP:  cpu time    568.4660: real time    571.3754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1736814E-05  (-0.4233437E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298764 magnetization       2.8715019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81297930
  -Hartree energ DENC   =    -27092.40540034
  -exchange      EXHF   =      4808.53009981
  -V(xc)+E(xc)   XCENC  =      1971.02031137
  PAW double counting   =    319221.62910815  -318344.01674313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22160859
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49949294 eV

  energy without entropy =    -2093.49949294  energy(sigma->0) =    -2093.49949294
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1830: real time      0.1839
    SETDIJ:  cpu time      2.6859: real time      2.6937
    TRIAL :  cpu time    281.7356: real time    283.0849
    CORREC:  cpu time    281.8175: real time    283.1043
    EDDIAG:  cpu time    286.2706: real time    287.6870
    CHARGE:  cpu time      0.1758: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time    852.8694: real time    856.9423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4230960E-06  (-0.1283198E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298782 magnetization       2.8715016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81297930
  -Hartree energ DENC   =    -27092.40549560
  -exchange      EXHF   =      4808.53014262
  -V(xc)+E(xc)   XCENC  =      1971.02031344
  PAW double counting   =    319221.63613540  -318344.02372877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22157278
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49949337 eV

  energy without entropy =    -2093.49949337  energy(sigma->0) =    -2093.49949337
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9563


 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  -5.0354       2  -5.2476       3  -4.6999       4  -5.3182       5  -5.3597
       6  -5.3617       7  -5.2083       8  -5.3656       9  -5.3320      10  -5.2383
      11  -5.2824      12  -5.3390      13  -5.3471      14  -4.7273      15  -5.3489
      16  -5.3456      17 -70.7503      18 -70.8659      19 -70.9339      20 -70.8034
      21 -70.9005      22 -70.9069      23 -70.9034      24 -70.9338      25 -70.9015
      26 -70.7005      27 -70.8042      28 -70.9161      29 -70.8034      30 -70.9158
      31 -70.8560      32 -82.1251      33 -82.0206      34 -82.0559      35 -82.0580
      36 -82.1775      37 -82.1281      38 -82.1184      39 -82.0801      40 -81.8728
      41 -82.1349      42 -82.1107      43 -82.1401      44 -81.3986      45 -82.1361
      46 -82.1307      47 -82.1697      48 -81.9127      49 -81.4325      50 -82.1041
      51 -82.1250      52 -82.1560      53 -81.9499      54 -82.1447      55 -82.1405
      56 -82.0488      57 -82.1685      58 -81.9820      59 -82.0957      60 -82.0046
      61 -82.1181      62 -82.0706      63 -82.1627      64 -81.1453      65 -81.6020
      66 -81.7559      67 -81.8027      68 -81.7870      69 -81.7444      70 -81.8291
      71 -81.8024      72 -81.7682      73 -81.7888      74 -81.0914      75 -81.8098
      76 -81.7898      77 -81.7666      78 -81.6450      79 -81.7985      80 -63.3480
      81 -63.5730      82 -63.5658      83 -63.5846      84 -62.2060      85 -63.5665
      86 -63.5315      87 -63.5935      88 -63.5810      89 -63.4622      90 -63.5321
      91 -63.4116      92 -63.5942      93 -63.5653      94 -63.4966      95 -63.4998
      96 -64.0254      97 -64.0631      98 -64.3406      99 -64.3942     100 -64.3950
     101 -64.3115     102 -64.4091     103 -64.4176     104 -64.3402     105 -64.3995
     106 -64.0837     107 -64.3975     108 -64.3279     109 -64.3541     110 -64.3132
     111 -64.4158     112 -63.3671     113 -62.2033     114 -63.4779     115 -63.4521
     116 -63.4989     117 -63.3855     118 -63.4750     119 -63.4992     120 -63.4370
     121 -63.5147     122 -63.3744     123 -63.3873     124 -63.3408     125 -63.4619
     126 -63.3623     127 -63.4971     128 -64.0164     129 -64.1515     130 -64.2687
     131 -64.2315     132 -64.2628     133 -64.2230     134 -64.3154     135 -64.2899
     136 -64.2713     137 -64.2844     138 -63.9282     139 -64.3080     140 -64.2649
     141 -64.2895     142 -63.9227     143 -64.2737     144 -62.0237     145 -63.0981
     146 -63.1734     147 -63.2917     148 -63.2296     149 -63.2199     150 -63.2665
     151 -63.2717     152 -63.2592     153 -63.2432     154 -62.9258     155 -63.2510
     156 -63.2474     157 -63.1582     158 -63.1972     159 -63.2186     160 -64.2100
     161 -64.0131     162 -64.2057     163 -64.2036     164 -64.3114     165 -64.2263
     166 -64.2646     167 -64.2691     168 -64.1223     169 -64.2962     170 -64.1966
     171 -64.2776     172 -63.9663     173 -64.2518     174 -64.2480     175 -64.3189
     176 -63.1975     177 -63.2536     178 -61.9107     179 -63.2645     180 -63.2449
     181 -63.2454     182 -63.1393     183 -63.2510     184 -62.9649     185 -63.1401
     186 -63.2341     187 -63.2660     188 -63.2246     189 -63.1558     190 -63.2622
     191 -63.2045     192 -64.2573     193 -64.3885     194 -64.1954     195 -64.3261
     196 -64.3081     197 -64.3664     198 -64.2932     199 -64.3724     200 -64.3092
     201 -64.0537     202 -64.3634     203 -64.3401     204 -64.3559     205 -63.9966
     206 -64.3786     207 -64.3639     208 -36.5494



 E-fermi :   2.3204     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2955113942

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7819      1.00000
      3     -23.7383      1.00000
      4     -23.6812      1.00000
      5     -23.6706      1.00000
      6     -23.6445      1.00000
      7     -23.5524      1.00000
      8     -23.5018      1.00000
      9     -23.4011      1.00000
     10     -23.3693      1.00000
     11     -23.3397      1.00000
     12     -23.3124      1.00000
     13     -23.2931      1.00000
     14     -23.2598      1.00000
     15     -23.2326      1.00000
     16     -23.2151      1.00000
     17     -23.1044      1.00000
     18     -23.0720      1.00000
     19     -23.0507      1.00000
     20     -23.0371      1.00000
     21     -23.0274      1.00000
     22     -23.0091      1.00000
     23     -23.0004      1.00000
     24     -22.9741      1.00000
     25     -22.9214      1.00000
     26     -22.8887      1.00000
     27     -22.8766      1.00000
     28     -22.8697      1.00000
     29     -22.6587      1.00000
     30     -22.6077      1.00000
     31     -22.5789      1.00000
     32     -22.5185      1.00000
     33     -22.4803      1.00000
     34     -22.4267      1.00000
     35     -22.4089      1.00000
     36     -22.3729      1.00000
     37     -22.3614      1.00000
     38     -22.3303      1.00000
     39     -22.3052      1.00000
     40     -22.2954      1.00000
     41     -22.2832      1.00000
     42     -22.2714      1.00000
     43     -22.2315      1.00000
     44     -22.1957      1.00000
     45     -21.9340      1.00000
     46     -21.9299      1.00000
     47     -21.9292      1.00000
     48     -21.9189      1.00000
     49     -21.9132      1.00000
     50     -21.9117      1.00000
     51     -21.8964      1.00000
     52     -21.8948      1.00000
     53     -21.8928      1.00000
     54     -21.8926      1.00000
     55     -21.8727      1.00000
     56     -21.8707      1.00000
     57     -21.8510      1.00000
     58     -21.8176      1.00000
     59     -21.7750      1.00000
     60     -21.7592      1.00000
     61     -21.7386      1.00000
     62     -21.7259      1.00000
     63     -21.7074      1.00000
     64     -21.6901      1.00000
     65     -21.6300      1.00000
     66     -21.5863      1.00000
     67     -21.5685      1.00000
     68     -21.5602      1.00000
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    660      10.3096      0.00000
    661      10.3163      0.00000
    662      10.3449      0.00000
    663      10.3512      0.00000
    664      10.3693      0.00000
    665      10.3802      0.00000
    666      10.4285      0.00000
    667      10.4553      0.00000
    668      10.4718      0.00000
    669      10.4987      0.00000
    670      10.5123      0.00000
    671      10.5193      0.00000
    672      10.5357      0.00000
    673      10.5441      0.00000
    674      10.5715      0.00000
    675      10.5900      0.00000
    676      10.6078      0.00000
    677      10.6233      0.00000
    678      10.6295      0.00000
    679      10.6674      0.00000
    680      10.6859      0.00000
 Fermi energy:         2.3204394537

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7818      1.00000
      3     -23.7382      1.00000
      4     -23.6809      1.00000
      5     -23.6706      1.00000
      6     -23.6445      1.00000
      7     -23.5519      1.00000
      8     -23.5010      1.00000
      9     -23.4011      1.00000
     10     -23.3692      1.00000
     11     -23.3397      1.00000
     12     -23.3122      1.00000
     13     -23.2927      1.00000
     14     -23.2596      1.00000
     15     -23.2321      1.00000
     16     -23.2139      1.00000
     17     -23.1044      1.00000
     18     -23.0720      1.00000
     19     -23.0507      1.00000
     20     -23.0370      1.00000
     21     -23.0272      1.00000
     22     -23.0080      1.00000
     23     -23.0002      1.00000
     24     -22.9739      1.00000
     25     -22.9202      1.00000
     26     -22.8877      1.00000
     27     -22.8746      1.00000
     28     -22.8672      1.00000
     29     -22.6587      1.00000
     30     -22.6071      1.00000
     31     -22.5787      1.00000
     32     -22.5176      1.00000
     33     -22.4801      1.00000
     34     -22.4266      1.00000
     35     -22.4088      1.00000
     36     -22.3729      1.00000
     37     -22.3612      1.00000
     38     -22.3296      1.00000
     39     -22.3046      1.00000
     40     -22.2944      1.00000
     41     -22.2811      1.00000
     42     -22.2700      1.00000
     43     -22.2298      1.00000
     44     -22.1933      1.00000
     45     -21.9340      1.00000
     46     -21.9299      1.00000
     47     -21.9292      1.00000
     48     -21.9189      1.00000
     49     -21.9132      1.00000
     50     -21.9117      1.00000
     51     -21.8964      1.00000
     52     -21.8948      1.00000
     53     -21.8928      1.00000
     54     -21.8926      1.00000
     55     -21.8727      1.00000
     56     -21.8706      1.00000
     57     -21.8509      1.00000
     58     -21.8175      1.00000
     59     -21.7746      1.00000
     60     -21.7583      1.00000
     61     -21.7378      1.00000
     62     -21.7249      1.00000
     63     -21.7063      1.00000
     64     -21.6894      1.00000
     65     -21.6288      1.00000
     66     -21.5861      1.00000
     67     -21.5683      1.00000
     68     -21.5601      1.00000
     69     -21.5439      1.00000
     70     -21.4860      1.00000
     71     -21.4711      1.00000
     72     -21.4648      1.00000
     73     -21.4550      1.00000
     74     -21.4421      1.00000
     75     -21.4311      1.00000
     76     -21.4106      1.00000
     77     -21.3843      1.00000
     78     -21.3697      1.00000
     79     -21.3495      1.00000
     80     -21.3057      1.00000
     81     -21.2553      1.00000
     82     -21.2171      1.00000
     83     -21.1930      1.00000
     84     -21.1628      1.00000
     85     -21.1429      1.00000
     86     -21.1388      1.00000
     87     -21.1303      1.00000
     88     -21.1085      1.00000
     89     -21.1041      1.00000
     90     -21.0943      1.00000
     91     -21.0875      1.00000
     92     -21.0765      1.00000
     93     -21.0704      1.00000
     94     -21.0577      1.00000
     95     -21.0492      1.00000
     96     -21.0450      1.00000
     97     -21.0377      1.00000
     98     -21.0262      1.00000
     99     -21.0202      1.00000
    100     -21.0162      1.00000
    101     -21.0077      1.00000
    102     -20.9859      1.00000
    103     -20.9818      1.00000
    104     -20.9798      1.00000
    105     -20.9606      1.00000
    106     -20.9534      1.00000
    107     -20.9352      1.00000
    108     -20.9079      1.00000
    109     -20.8532      1.00000
    110     -20.8476      1.00000
    111     -20.8191      1.00000
    112     -20.8179      1.00000
    113     -20.8033      1.00000
    114     -20.7990      1.00000
    115     -20.7880      1.00000
    116     -20.7371      1.00000
    117     -20.6864      1.00000
    118     -20.6741      1.00000
    119     -20.6429      1.00000
    120     -20.6336      1.00000
    121     -20.6208      1.00000
    122     -20.6190      1.00000
    123     -20.6149      1.00000
    124     -20.5987      1.00000
    125     -19.9002      1.00000
    126     -19.7863      1.00000
    127     -19.6177      1.00000
    128     -19.4658      1.00000
    129     -13.6475      1.00000
    130     -13.6409      1.00000
    131     -13.6379      1.00000
    132     -13.6266      1.00000
    133     -13.6236      1.00000
    134     -13.6223      1.00000
    135     -13.6200      1.00000
    136     -13.6170      1.00000
    137     -13.6130      1.00000
    138     -13.6115      1.00000
    139     -13.6092      1.00000
    140     -13.6030      1.00000
    141     -13.5999      1.00000
    142     -13.5983      1.00000
    143     -13.5928      1.00000
    144     -13.5902      1.00000
    145     -13.5808      1.00000
    146     -13.5746      1.00000
    147     -13.5717      1.00000
    148     -13.5684      1.00000
    149     -13.5651      1.00000
    150     -13.5642      1.00000
    151     -13.5540      1.00000
    152     -13.5498      1.00000
    153     -13.5489      1.00000
    154     -13.5426      1.00000
    155     -13.5354      1.00000
    156     -13.5345      1.00000
    157     -13.5296      1.00000
    158     -13.5279      1.00000
    159     -13.5204      1.00000
    160     -13.4992      1.00000
    161     -13.4959      1.00000
    162     -13.4872      1.00000
    163     -13.4834      1.00000
    164     -13.4655      1.00000
    165     -13.4624      1.00000
    166     -13.4435      1.00000
    167     -13.4140      1.00000
    168     -13.3303      1.00000
    169     -13.3119      1.00000
    170     -13.2181      1.00000
    171     -13.0355      1.00000
    172     -13.0099      1.00000
    173     -12.9882      1.00000
    174     -12.9854      1.00000
    175     -12.9503      1.00000
    176     -12.9045      1.00000
    177     -11.5977      1.00000
    178     -11.4484      1.00000
    179     -11.4217      1.00000
    180     -11.3070      1.00000
    181     -11.0277      1.00000
    182     -10.9165      1.00000
    183     -10.8881      1.00000
    184     -10.8249      1.00000
    185     -10.7845      1.00000
    186     -10.7784      1.00000
    187     -10.7241      1.00000
    188     -10.6884      1.00000
    189     -10.6169      1.00000
    190     -10.5915      1.00000
    191     -10.5781      1.00000
    192     -10.4496      1.00000
    193     -10.2023      1.00000
    194     -10.1351      1.00000
    195     -10.0952      1.00000
    196     -10.0678      1.00000
    197     -10.0078      1.00000
    198      -9.9832      1.00000
    199      -9.9516      1.00000
    200      -9.8977      1.00000
    201      -9.8644      1.00000
    202      -9.8275      1.00000
    203      -9.7734      1.00000
    204      -9.7147      1.00000
    205      -9.2600      1.00000
    206      -9.0896      1.00000
    207      -8.9768      1.00000
    208      -8.9730      1.00000
    209      -8.9412      1.00000
    210      -8.9050      1.00000
    211      -8.8720      1.00000
    212      -8.8329      1.00000
    213      -8.8013      1.00000
    214      -8.7714      1.00000
    215      -8.7203      1.00000
    216      -8.6659      1.00000
    217      -8.5787      1.00000
    218      -8.4856      1.00000
    219      -8.4120      1.00000
    220      -8.3887      1.00000
    221      -8.2235      1.00000
    222      -8.1658      1.00000
    223      -8.1200      1.00000
    224      -8.0659      1.00000
    225      -8.0390      1.00000
    226      -8.0300      1.00000
    227      -8.0124      1.00000
    228      -8.0087      1.00000
    229      -7.9802      1.00000
    230      -7.9593      1.00000
    231      -7.9471      1.00000
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    235      -7.8646      1.00000
    236      -7.8532      1.00000
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    238      -7.8047      1.00000
    239      -7.7666      1.00000
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    256      -6.9027      1.00000
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    259      -6.8590      1.00000
    260      -6.8482      1.00000
    261      -6.8379      1.00000
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    263      -6.8018      1.00000
    264      -6.7833      1.00000
    265      -6.7621      1.00000
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    559      -1.3740      1.00000
    560      -1.1571      1.00000
    561       2.0598      1.00000
    562       5.7993      0.00000
    563       7.0545      0.00000
    564       7.0847      0.00000
    565       7.1104      0.00000
    566       7.1551      0.00000
    567       7.1663      0.00000
    568       7.2370      0.00000
    569       7.2964      0.00000
    570       7.3580      0.00000
    571       7.3927      0.00000
    572       7.4705      0.00000
    573       7.5342      0.00000
    574       7.5756      0.00000
    575       7.9027      0.00000
    576       8.2545      0.00000
    577       8.2663      0.00000
    578       8.3162      0.00000
    579       8.3299      0.00000
    580       8.3459      0.00000
    581       8.3794      0.00000
    582       8.4287      0.00000
    583       8.4464      0.00000
    584       8.5012      0.00000
    585       8.5135      0.00000
    586       8.5400      0.00000
    587       8.6089      0.00000
    588       8.6543      0.00000
    589       8.7304      0.00000
    590       8.7411      0.00000
    591       8.7563      0.00000
    592       8.7803      0.00000
    593       8.8475      0.00000
    594       8.8897      0.00000
    595       8.9270      0.00000
    596       8.9633      0.00000
    597       8.9930      0.00000
    598       9.0566      0.00000
    599       9.0672      0.00000
    600       9.1301      0.00000
    601       9.1593      0.00000
    602       9.1702      0.00000
    603       9.2011      0.00000
    604       9.2304      0.00000
    605       9.2419      0.00000
    606       9.2531      0.00000
    607       9.2710      0.00000
    608       9.2888      0.00000
    609       9.2973      0.00000
    610       9.3306      0.00000
    611       9.3423      0.00000
    612       9.3584      0.00000
    613       9.3915      0.00000
    614       9.4141      0.00000
    615       9.4230      0.00000
    616       9.4373      0.00000
    617       9.4653      0.00000
    618       9.4791      0.00000
    619       9.4962      0.00000
    620       9.5134      0.00000
    621       9.5609      0.00000
    622       9.5879      0.00000
    623       9.6156      0.00000
    624       9.6295      0.00000
    625       9.6511      0.00000
    626       9.6684      0.00000
    627       9.6757      0.00000
    628       9.6993      0.00000
    629       9.7142      0.00000
    630       9.7369      0.00000
    631       9.7408      0.00000
    632       9.7516      0.00000
    633       9.7642      0.00000
    634       9.7787      0.00000
    635       9.7869      0.00000
    636       9.8037      0.00000
    637       9.8437      0.00000
    638       9.8681      0.00000
    639       9.8808      0.00000
    640       9.9043      0.00000
    641       9.9104      0.00000
    642       9.9482      0.00000
    643       9.9585      0.00000
    644       9.9878      0.00000
    645      10.0193      0.00000
    646      10.0366      0.00000
    647      10.0746      0.00000
    648      10.0811      0.00000
    649      10.1172      0.00000
    650      10.1544      0.00000
    651      10.1774      0.00000
    652      10.1867      0.00000
    653      10.1955      0.00000
    654      10.2072      0.00000
    655      10.2297      0.00000
    656      10.2571      0.00000
    657      10.2924      0.00000
    658      10.2996      0.00000
    659      10.3090      0.00000
    660      10.3165      0.00000
    661      10.3315      0.00000
    662      10.3556      0.00000
    663      10.3757      0.00000
    664      10.3859      0.00000
    665      10.4224      0.00000
    666      10.4535      0.00000
    667      10.4622      0.00000
    668      10.4802      0.00000
    669      10.5124      0.00000
    670      10.5170      0.00000
    671      10.5413      0.00000
    672      10.5459      0.00000
    673      10.5683      0.00000
    674      10.5815      0.00000
    675      10.6021      0.00000
    676      10.6202      0.00000
    677      10.6260      0.00000
    678      10.6571      0.00000
    679      10.6864      0.00000
    680      10.7034      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.080
  0.182   2.592  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.080  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.055   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.894
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.558   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.264
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.750   0.000   5.306
  138        1.555   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.293
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001
   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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000  -0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.631   3.834

    FORLOC:  cpu time      0.0417: real time      0.0419
    FORHF :  cpu time    526.3813: real time    530.0714
    FORNL :  cpu time      0.8222: real time      0.8259
    STRESS:  cpu time      2.4721: real time      2.4831
    FORCOR:  cpu time      0.1952: real time      0.1959
    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  -14574.71301-13305.30714-14593.45474   298.59728  -194.44675   907.27749
  Hartree  8665.85701  9790.44351  8636.10526   186.69502  -162.88460   714.23945
  E(xc)   -3265.50709 -3261.20115 -3264.09486    -1.15376    -0.13430     0.29134
  Local   -9926.82343-12301.41441 -9852.73829  -484.23554   363.56356 -1618.13552
  n-local  -524.26699  -580.50308  -546.45038    15.00052     1.00620    -2.27073
  augment   648.52082   655.88240   648.77823    -3.30537     0.35102    -1.09289
  Kinetic 19640.41233 19656.61732 19643.70740    -6.92835     3.32703    -1.87910
  Fock    -3096.99471 -3093.44365 -3094.36395    -1.13031    -1.44902     1.21436
  -------------------------------------------------------------------------------------
  Total     -36.29468   -41.70583   -25.29096     3.53950     9.33313    -0.35561
  in kB     -19.18685   -22.04740   -13.36983     1.87113     4.93387    -0.18799
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.117E+01 -.446E+02 0.292E+02   -.144E+01 0.429E+02 -.289E+02   0.204E+00 0.123E+01 -.210E+00
   -.364E+01 -.748E+01 0.956E+01   0.327E+01 0.706E+01 -.950E+01   0.272E+00 0.312E+00 -.445E-01
   -.295E+02 0.479E+02 0.330E+02   0.282E+02 -.463E+02 -.324E+02   0.956E+00 -.117E+01 -.505E+00
   0.117E+01 -.113E+02 0.298E+02   -.146E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.798E+01 -.750E+01 0.341E+02   -.819E+01 0.721E+01 -.335E+02   0.159E+00 0.218E+00 -.433E+00
   0.966E+01 -.279E+01 0.210E+02   -.996E+01 0.247E+01 -.206E+02   0.222E+00 0.232E+00 -.292E+00
   0.187E+02 0.330E+01 0.225E+02   -.189E+02 -.334E+01 -.221E+02   0.144E+00 0.281E-01 -.302E+00
   0.833E+01 -.710E+01 0.298E+02   -.861E+01 0.681E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.684E+01 -.486E+01 -.216E+02   -.634E+01 0.487E+01 0.212E+02   -.364E+00 -.876E-02 0.306E+00
   0.791E+01 0.114E+02 -.311E+02   -.752E+01 -.111E+02 0.304E+02   -.286E+00 -.208E+00 0.527E+00
   -.837E+01 0.210E+02 -.187E+02   0.855E+01 -.204E+02 0.184E+02   -.134E+00 -.439E+00 0.249E+00
   -.424E+00 0.672E+01 -.274E+02   0.772E+00 -.641E+01 0.268E+02   -.257E+00 -.228E+00 0.430E+00
   -.187E+02 -.687E+01 -.168E+02   0.188E+02 0.698E+01 0.166E+02   -.756E-01 -.786E-01 0.176E+00
   -.249E+02 0.205E+02 -.788E+02   0.244E+02 -.197E+02 0.767E+02   0.371E+00 -.557E+00 0.151E+01
   -.265E+01 0.120E+02 -.280E+02   0.295E+01 -.116E+02 0.276E+02   -.216E+00 -.302E+00 0.316E+00
   -.812E+01 -.267E+01 -.252E+02   0.836E+01 0.282E+01 0.246E+02   -.180E+00 -.116E+00 0.421E+00
   -.181E+02 -.738E+00 -.588E+01   0.170E+02 0.107E+01 0.513E+01   0.124E+01 -.344E+00 0.779E+00
   -.135E+02 -.775E+01 -.589E+01   0.128E+02 0.706E+01 0.484E+01   0.721E+00 0.744E+00 0.110E+01
   -.127E+02 -.770E+01 -.675E+01   0.119E+02 0.695E+01 0.606E+01   0.854E+00 0.822E+00 0.716E+00
   -.764E+01 -.884E+01 -.387E+01   0.760E+01 0.797E+01 0.335E+01   0.362E-01 0.943E+00 0.536E+00
   -.983E+01 -.681E+01 -.849E+01   0.919E+01 0.626E+01 0.753E+01   0.675E+00 0.594E+00 0.997E+00
   -.102E+02 -.561E+01 -.411E+01   0.943E+01 0.488E+01 0.333E+01   0.766E+00 0.792E+00 0.807E+00
   -.120E+02 -.587E+01 -.431E+01   0.112E+02 0.521E+01 0.362E+01   0.864E+00 0.724E+00 0.705E+00
   0.128E+02 0.840E+01 0.576E+01   -.120E+02 -.767E+01 -.484E+01   -.786E+00 -.792E+00 -.953E+00
   0.128E+02 0.478E+01 0.637E+01   -.120E+02 -.418E+01 -.567E+01   -.822E+00 -.645E+00 -.727E+00
   0.121E+02 0.451E+01 0.621E+01   -.113E+02 -.403E+01 -.536E+01   -.864E+00 -.532E+00 -.872E+00
   0.128E+02 0.924E+01 0.546E+01   -.119E+02 -.839E+01 -.475E+01   -.871E+00 -.919E+00 -.741E+00
   0.121E+02 0.835E+01 0.357E+01   -.113E+02 -.768E+01 -.293E+01   -.914E+00 -.727E+00 -.664E+00
   0.105E+02 0.277E+01 0.436E+01   -.970E+01 -.221E+01 -.364E+01   -.860E+00 -.620E+00 -.748E+00
   0.141E+02 0.633E+01 0.655E+01   -.132E+02 -.569E+01 -.575E+01   -.990E+00 -.696E+00 -.833E+00
   0.130E+02 0.765E+01 0.337E+01   -.122E+02 -.711E+01 -.278E+01   -.869E+00 -.582E+00 -.608E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.143E+02 0.204E+02   -.200E+01 0.154E+00 0.138E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.201E+01 0.226E+00 0.304E+00
   -.223E+02 -.123E+02 -.143E+02   0.241E+02 0.127E+02 0.143E+02   -.170E+01 -.444E+00 0.444E-01
   -.218E+02 -.798E+01 -.231E+02   0.241E+02 0.816E+01 0.225E+02   -.227E+01 -.175E+00 0.610E+00
   -.189E+02 -.998E+01 -.184E+02   0.210E+02 0.102E+02 0.176E+02   -.206E+01 -.235E+00 0.733E+00
   -.151E+02 -.139E+02 -.161E+02   0.173E+02 0.141E+02 0.155E+02   -.213E+01 -.182E+00 0.620E+00
   -.171E+02 -.138E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.437E+00 0.555E+00
   -.156E+02 -.109E+02 -.169E+02   0.178E+02 0.113E+02 0.163E+02   -.216E+01 -.377E+00 0.612E+00
   0.192E+02 0.905E+01 0.202E+02   -.214E+02 -.983E+01 -.196E+02   0.211E+01 0.776E+00 -.588E+00
   0.222E+02 0.125E+02 0.195E+02   -.242E+02 -.128E+02 -.184E+02   0.190E+01 0.258E+00 -.114E+01
   0.173E+02 0.153E+02 0.197E+02   -.194E+02 -.152E+02 -.192E+02   0.202E+01 -.531E-01 -.447E+00
   0.200E+02 0.132E+02 0.172E+02   -.219E+02 -.135E+02 -.168E+02   0.192E+01 0.267E+00 -.413E+00
   0.425E+00 0.389E+01 0.216E+02   -.640E+01 -.674E+01 -.200E+02   0.587E+01 0.283E+01 -.158E+01
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   0.107E+03 -.481E+02 0.617E+01   -.127E+03 0.546E+02 -.981E+01   0.166E+02 -.531E+01 0.293E+01
   -.698E+02 -.582E+02 0.734E+02   0.839E+02 0.649E+02 -.865E+02   -.114E+02 -.547E+01 0.105E+02
   -.736E+02 -.486E+02 0.700E+02   0.876E+02 0.552E+02 -.836E+02   -.113E+02 -.535E+01 0.110E+02
   -.767E+02 -.335E+02 0.717E+02   0.907E+02 0.403E+02 -.857E+02   -.113E+02 -.551E+01 0.113E+02
   -.752E+02 -.495E+02 0.767E+02   0.892E+02 0.562E+02 -.898E+02   -.113E+02 -.543E+01 0.106E+02
   -.728E+02 -.502E+02 0.761E+02   0.858E+02 0.563E+02 -.899E+02   -.106E+02 -.488E+01 0.111E+02
   -.746E+02 -.437E+02 0.759E+02   0.884E+02 0.502E+02 -.898E+02   -.112E+02 -.527E+01 0.113E+02
   -.713E+02 -.438E+02 0.743E+02   0.852E+02 0.502E+02 -.879E+02   -.112E+02 -.520E+01 0.110E+02
   -.717E+02 -.504E+02 0.771E+02   0.855E+02 0.573E+02 -.904E+02   -.111E+02 -.557E+01 0.107E+02
   0.777E+02 0.438E+02 -.762E+02   -.915E+02 -.497E+02 0.905E+02   0.112E+02 0.479E+01 -.115E+02
   0.756E+02 0.464E+02 -.647E+02   -.880E+02 -.522E+02 0.773E+02   0.100E+02 0.474E+01 -.102E+02
   0.717E+02 0.533E+02 -.729E+02   -.852E+02 -.602E+02 0.864E+02   0.110E+02 0.555E+01 -.109E+02
   0.692E+02 0.503E+02 -.726E+02   -.828E+02 -.575E+02 0.861E+02   0.110E+02 0.585E+01 -.110E+02
   0.767E+02 0.460E+02 -.770E+02   -.907E+02 -.528E+02 0.908E+02   0.113E+02 0.555E+01 -.111E+02
   0.611E+02 0.403E+02 -.770E+02   -.760E+02 -.458E+02 0.886E+02   0.121E+02 0.445E+01 -.937E+01
   0.755E+02 0.502E+02 -.744E+02   -.894E+02 -.568E+02 0.881E+02   0.112E+02 0.530E+01 -.111E+02
   0.767E+02 0.475E+02 -.738E+02   -.907E+02 -.542E+02 0.873E+02   0.113E+02 0.543E+01 -.109E+02
   -.189E+02 -.276E+02 -.568E+01   0.187E+02 0.269E+02 0.520E+01   0.213E+00 0.575E+00 0.470E+00
 -----------------------------------------------------------------------------------------------
   0.383E+01 -.902E+00 0.101E+02   -.124E-12 -.711E-13 -.222E-12   -.378E+01 0.105E+01 -.922E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58285      2.55447      4.98845        -0.000382     -0.000925     -0.000089
      1.61249     -1.00620     11.86000        -0.000780      0.000513      0.000680
      1.73546     10.31047      4.94723         0.003467     -0.001825     -0.001682
     -0.18954      6.50408     11.88831        -0.001630      0.000323      0.000670
     10.92715      2.63247      4.98475        -0.000134     -0.000137     -0.000153
      8.94440     -1.00821     11.83929        -0.000653     -0.001065     -0.000573
      9.20571     10.17934      4.97519         0.000575     -0.001682      0.000183
      7.14915      6.51011     11.84886        -0.000445     -0.000292     -0.000481
     -0.00738      1.19871      1.91457        -0.000879      0.000378     -0.000275
     -1.96870     -2.42374      8.76377         0.003401      0.001112     -0.000900
     -1.87034      8.75784      1.90677        -0.000197      0.000597      0.000463
     -3.84794      5.09339      8.78208         0.000909      0.000954     -0.000894
      7.17907      1.16970      1.96806        -0.001410     -0.001281      0.001301
      5.27063     -2.36924      8.64978         0.000163      0.000162     -0.000946
      5.45771      8.74578      1.91072        -0.000168     -0.000294     -0.000754
      3.45510      5.07099      8.77201        -0.000279      0.000183      0.000154
      1.86714     -5.26427     12.33404         0.000175      0.000420      0.000267
      2.02811      5.95114      5.47547         0.000184      0.000467     -0.000215
      0.05144      2.30325     12.33807        -0.000390      0.000927      0.000076
     11.23446     -1.60928      5.45964         0.001058     -0.001634     -0.002181
      9.16863     -5.24012     12.33143        -0.000690     -0.000883      0.000378
      9.35888      5.93347      5.45955         0.000313     -0.000053     -0.000452
      7.38198      2.27906     12.34608        -0.000068     -0.001885      0.000427
     -0.29611      5.45256      1.41837        -0.001103      0.000998     -0.000521
     -2.27661      1.82506      8.29033        -0.000440      0.000818      0.000214
     -2.12411     12.94578      1.40322        -0.001108      0.000018      0.000156
     -4.09701      9.27215      8.30425        -0.000133     -0.000382      0.000683
      7.01362      5.44043      1.43038        -0.000999      0.000253      0.002087
      5.03287      1.78092      8.31361         0.000221     -0.000168      0.000729
      5.23230     12.95857      1.42121        -0.000065     -0.001124     -0.000058
      3.21782      9.34842      8.27710         0.000015     -0.000293     -0.000941
      3.82516      5.41364      1.15004        -0.000417     -0.000522      0.000058
      1.82400      1.75878      8.09137        -0.000312      0.002244     -0.000760
      2.01782     12.91810      1.19285        -0.000386      0.000111      0.000390
      0.00748      9.31365      8.00949         0.000622      0.001589      0.000242
     11.15745      5.38929      1.17269        -0.000676     -0.000174     -0.000784
      9.19597      1.74259      8.06431        -0.004158     -0.000361      0.003475
      9.34792     12.92156      1.15125        -0.000444      0.000409     -0.000814
      7.36318      9.24175      8.06469         0.000096     -0.001028      0.000207
     -0.23083     -1.52188      5.71426         0.000751      0.001857      0.000073
     -2.28689     -5.15907     12.54347        -0.000766      0.000557     -0.000784
     -2.10244      5.97869      5.70588         0.000787      0.002578     -0.001817
     -4.07247      2.34225     12.58132        -0.003115     -0.001270     -0.001945
      7.13432     -1.56422      5.72880         0.005608      0.000907     -0.001067
      5.04683     -5.19701     12.60485        -0.000399      0.000119      0.000203
      5.22045      5.99055      5.71931        -0.000085     -0.000558      0.001098
      3.24674      2.34173     12.58315        -0.000340      0.001608      0.002127
      3.76761      2.44908      1.01819        -0.001885      0.001084      0.000158
      1.76271     -1.20545      8.07506        -0.000814      0.001323     -0.000092
      1.97725      9.93729      1.07731        -0.000354      0.001963      0.001902
     -0.03524      6.32160      7.95891        -0.000647      0.002065     -0.000892
     11.10668      2.40087      1.08337         0.000280     -0.000611      0.000705
      9.23305     -1.24100      7.97302         0.000665     -0.001294     -0.000672
      9.29579      9.93232      1.07274        -0.004744     -0.001201      0.004168
      7.31373      6.26540      7.95701         0.001322     -0.002136      0.000573
     -0.22612      1.45882      5.81182         0.005262      0.002777     -0.004961
     -2.22720     -2.18353     12.66431        -0.000244      0.000259      0.000162
     -2.07959      8.95878      5.78037         0.003839      0.002228     -0.001264
     -4.02652      5.30858     12.69305        -0.000493     -0.000206      0.000637
      7.08854      1.43374      5.82689         0.000634     -0.001618      0.001104
      5.09777     -2.20926     12.69543         0.003757      0.004171      0.006571
      5.28680      8.97925      5.80372         0.000629     -0.000606     -0.000190
      3.28645      5.32942     12.66585        -0.000956      0.000166     -0.000064
      3.60680     -0.16187      2.70841        -0.001695     -0.000248     -0.000256
      1.60256     -3.84271      9.63150        -0.001704     -0.000048      0.001404
      1.83234      7.32696      2.73980         0.000040     -0.000382     -0.000510
     -0.15407      3.71517      9.62468        -0.000854     -0.000865      0.002083
     10.96143     -0.20691      2.74732        -0.000975     -0.000020     -0.000383
      8.98118     -3.85154      9.62176        -0.000107     -0.001594      0.000718
      9.15541      7.31615      2.74139         0.002450     -0.002708     -0.002565
      7.16836      3.65047      9.62516        -0.000449     -0.004021     -0.000251
     -0.09260      4.06668      4.14346         0.000110      0.000993     -0.000598
     -2.08007      0.43114     11.00582         0.000502      0.000459     -0.000555
     -1.90844     11.52820      4.09693         0.003686      0.001977     -0.000122
     -3.88252      7.91829     11.02186        -0.001462     -0.000058     -0.000543
      7.21514      4.05683      4.15490        -0.000492     -0.000891      0.001339
      5.25306      0.40396     11.03525        -0.000963     -0.000691      0.000904
      5.53811     11.58064      4.12180         0.002163     -0.001573     -0.001546
      3.43674      7.93763     10.99831        -0.000647      0.000073     -0.000701
     -1.75427     -1.98311      5.83767         0.002101     -0.000114     -0.002833
     -3.80706     -5.62082     12.68255        -0.000277     -0.000541     -0.000731
     -3.62877      5.53281      5.84429         0.001027     -0.000386     -0.002156
     -5.59893      1.90310     12.72452         0.000567     -0.001732     -0.000292
      5.70123     -2.16262      5.92301        -0.000402     -0.001720     -0.000921
      3.52651     -5.66200     12.74192        -0.000719     -0.000430      0.000012
      3.69293      5.55983      5.86716        -0.000030      0.000367      0.001749
      1.71874      1.90230     12.71193        -0.000356      0.001868      0.000013
      5.35494      5.85125      1.02568        -0.001006     -0.000095      0.001206
      3.36146      2.16274      7.95830         0.000781      0.001589     -0.000171
      3.55548     13.33514      1.05825        -0.002856     -0.001121      0.001281
      1.54593      9.71767      7.89824         0.000417      0.001166     -0.001040
     12.68360      5.83333      1.03717        -0.000470      0.000512     -0.000163
     10.70750      2.23866      7.91526         0.000406      0.000541      0.000617
     10.86827     13.37195      0.99130        -0.001385      0.000037      0.000166
      8.89051      9.67337      7.92690        -0.000114      0.000641      0.000498
      3.90556      1.37727      2.20112        -0.001500     -0.000447     -0.000663
      1.71185     -2.23833      9.33670        -0.000014      0.001127      0.000067
      2.10025      8.88908      2.30930        -0.000061     -0.000660      0.000332
      0.08064      5.29316      9.21697        -0.001269      0.001373     -0.000998
     11.22754      1.36357      2.32878        -0.000956     -0.000359      0.000685
      9.31580     -2.29368      9.21206         0.001876     -0.002081     -0.000315
      9.41139      8.88264      2.30834        -0.000049      0.000457     -0.000995
      7.44899      5.21169      9.18718         0.000681     -0.001703      0.000555
     -0.33979      2.49863      4.56552        -0.000897      0.002707      0.000460
     -2.35100     -1.13288     11.43211         0.000514      0.000295      0.000094
     -2.30580      9.97264      4.53488        -0.000075      0.003374      0.001698
     -4.17329      6.36345     11.46571        -0.001203      0.000081      0.000796
      6.97291      2.49170      4.59130         0.000796     -0.001260      0.000700
      4.96957     -1.15577     11.46702        -0.003446      0.000347      0.001615
      5.21418     10.02544      4.56208         0.002123     -0.000467      0.000124
      3.17107      6.36598     11.41768        -0.001766      0.000460      0.000012
      5.02803      2.39762      0.06184        -0.000954     -0.000520     -0.000214
      3.10752     -1.32854      7.29771        -0.001404     -0.001392     -0.001191
      3.23981      9.86650      0.11569        -0.000458      0.002793     -0.000244
      1.22844      6.22641      7.00242        -0.000653      0.001332     -0.000839
     12.36091      2.31511      0.11366         0.000613     -0.001969      0.001090
     10.49835     -1.34310      7.01881         0.001838     -0.001520     -0.001074
     10.55253      9.84236      0.11048         0.001808     -0.001843     -0.000339
      8.56789      6.19656      6.98804         0.001616     -0.002042      0.000769
     -1.50001      1.55150      6.75734        -0.001214      0.002304      0.000738
     -3.47523     -2.10990     13.64278        -0.000733      0.001648     -0.000722
     -3.31494      8.99375      6.77893        -0.000247     -0.000105      0.000485
     -5.29513      5.34197     13.63959        -0.000712     -0.001346      0.000056
      5.83586      1.54265      6.79191         0.000053     -0.001606      0.000746
      3.84924     -2.12850     13.66979        -0.001830     -0.001980      0.001690
      4.02406      9.06837      6.75774        -0.000157     -0.000071     -0.001122
      2.02550      5.41703     13.62569        -0.000919      0.000459     -0.001023
      4.85531     -1.05834      2.12154        -0.000168      0.000461      0.000421
      2.84394     -4.63953      8.92815         0.000355      0.001198      0.000510
      3.05754      6.46439      2.09455        -0.000077     -0.000882     -0.000521
      1.09230      2.88085      8.99384         0.000390      0.001705      0.001225
     12.18655     -1.07039      2.10733        -0.000692     -0.000295     -0.000430
     10.19748     -4.75830      9.02460         0.000026     -0.004300      0.002904
     10.38122      6.44131      2.11310        -0.000813     -0.000102      0.000666
      8.39376      2.76236      9.01804         0.000098     -0.003240      0.001287
     -1.33504      4.91984      4.76672         0.001395      0.003349     -0.001644
     -3.31556      1.29109     11.62892         0.000003      0.000328     -0.002014
     -3.06635     12.47332      4.76797         0.008711      0.005356      0.002730
     -5.10161      8.82623     11.61204         0.000537      0.001194     -0.000858
      5.99028      4.93453      4.77876        -0.000350     -0.001056      0.001797
      4.02851      1.29130     11.64923        -0.001060      0.000596     -0.001232
      7.99966     -2.49284      4.73199         0.001957     -0.000897     -0.001791
      2.21829      8.80164     11.64872        -0.000459      0.001399     -0.001004
      3.63803     -0.05302      4.27527        -0.001516     -0.000734      0.000115
      1.74892     -3.95064     11.21752         0.000086      0.000076      0.000361
      1.92160      7.26476      4.33402         0.001045      0.000208     -0.000779
     -0.07361      3.64491     11.22403        -0.000915      0.001500     -0.000205
     11.05632     -0.27098      4.34436        -0.000574     -0.000966     -0.000643
      9.03361     -3.89972     11.22339        -0.002918     -0.000440      0.000936
      9.24874      7.26713      4.33855        -0.000867     -0.000734      0.001691
      7.25085      3.61005     11.22403         0.000821     -0.000343      0.001799
     -0.17284      4.12309      2.54397         0.000505      0.000314      0.000357
     -2.15702      0.49114      9.40953         0.002113      0.000241     -0.000667
     -2.09737     11.59270      2.49732        -0.001245      0.000245      0.000750
     -3.96040      7.93683      9.42283         0.000454     -0.000893     -0.000127
      7.11792      4.10851      2.55592        -0.001320     -0.000217      0.001390
      5.18709      0.46110      9.44090        -0.001197     -0.000258      0.000591
      5.43638     11.61349      2.51905         0.000779     -0.001798     -0.001256
      3.34209      8.00971      9.40313         0.000127     -0.000200     -0.000793
      3.65464      3.90944      1.72920        -0.000603     -0.000268     -0.000256
      1.57627      0.28911      8.73114         0.001398      0.001750     -0.000639
      1.86080     11.40438      1.76421        -0.002257     -0.000100     -0.000262
     -0.16896      7.80610      8.61142        -0.000311      0.001272     -0.000691
     11.00266      3.87949      1.75823        -0.000102     -0.000642     -0.000493
      9.12950      0.23311      8.66262         0.003755     -0.001623      0.000283
      9.19289     11.41252      1.73676        -0.000489     -0.000321     -0.001972
      7.20603      7.73138      8.65138         0.001973     -0.001733     -0.000222
     -0.11177     -0.00770      5.12492        -0.000501      0.001859      0.001285
     -2.13823     -3.64818     11.95821        -0.000170      0.001363      0.000572
     -1.94286      7.47850      5.10818        -0.001438      0.002699     -0.001729
     -3.89678      3.84545     11.98823        -0.000103     -0.000102      0.000937
      7.19235     -0.03219      5.14746         0.000343     -0.002315      0.000969
      5.19471     -3.68674     12.02438        -0.001213     -0.000041      0.000161
      5.38646      7.49757      5.13054         0.000835     -0.000788      0.000928
      3.39972      3.85043     11.99526         0.000306      0.000418     -0.000405
      1.30460      4.54380      4.74330         0.001101      0.000974     -0.001760
     -0.67934      0.89956     11.60751         0.000757      0.000303     -0.000114
     -0.46015     11.84810      4.59752         0.006552     -0.001500     -0.005328
     -2.47054      8.35812     11.62137         0.000875     -0.000265      0.000397
      8.62816      4.53066      4.72674        -0.000358     -0.000103      0.000329
      6.66392      0.85955     11.62965        -0.001009     -0.001386      0.000518
      6.96853     11.99651      4.70370         0.002642     -0.002310     -0.002333
      4.84845      8.38961     11.59068        -0.000507      0.001270      0.000945
      2.22308     -0.66849      2.07322         0.000168      0.001004     -0.001509
      0.20743     -4.36129      9.05347        -0.000815      0.000007      0.000157
      0.42312      6.86283      2.14903        -0.000627      0.000770      0.000182
     -1.55169      3.23103      9.02697        -0.000283      0.000917      0.000271
      9.55352     -0.66563      2.15308        -0.000574     -0.000945     -0.000359
      7.57384     -4.29223      9.01302        -0.000098     -0.000455     -0.000777
      7.74434      6.84676      2.16316        -0.001024      0.000505      0.000239
      5.75512      3.19946      9.04215         0.000748     -0.000697      0.000599
      1.15507      1.77929      6.60470        -0.000458      0.001964      0.001700
     -0.82216     -1.87087     13.42386        -0.000014      0.000526      0.000214
     -0.67767      9.30095      6.53082         0.000077      0.000427      0.000098
     -2.63035      5.63002     13.46316        -0.000613      0.000912      0.000726
      8.49519      1.74294      6.59512        -0.000761     -0.001094      0.000634
      6.50501     -1.89860     13.45282        -0.001878     -0.000187     -0.000370
      6.68159      9.26794      6.58870         0.000170     -0.000405      0.000549
      4.68134      5.64400     13.43634        -0.001027      0.001178     -0.000752
      2.35998      2.15115      0.26054        -0.001132      0.000783     -0.000368
      0.41344     -1.51298      7.20403        -0.001666      0.002416      0.001726
      0.58445      9.61974      0.29891         0.000873     -0.002025     -0.001166
     -1.42346      5.96847      7.18639        -0.000324      0.002756     -0.001362
      9.70613      2.08483      0.32174        -0.000458     -0.000445      0.000560
      7.86022     -1.52153      7.18889         0.001324     -0.003088     -0.000870
      7.89348      9.62406      0.30619         0.000157     -0.000122     -0.000621
      5.91041      5.96092      7.19591         0.000683     -0.001345      0.000771
      3.84912     -1.56485      5.49495         0.000611     -0.001590     -0.000690
 -----------------------------------------------------------------------------------
    total drift:                                0.058315      0.029704      0.075901


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49949337 eV

  energy  without entropy=    -2093.49949337  energy(sigma->0) =    -2093.49949337

 d Force = 0.1063838E-04[ 0.481E-05, 0.165E-04]  d Energy = 0.1053395E-04 0.104E-06
 d Force =-0.1512059E-04[-0.248E-04,-0.545E-05]  d Ewald  =-0.1507916E-04-0.414E-07


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


    POTLOK:  cpu time      2.8784: real time      2.8882


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.597E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9417
 eigenvalue spectrum of G is  5.5057  0.1596  0.1596


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


    WAVPRE:  cpu time      0.0202: real time      0.0747
    FEWALD:  cpu time      0.0123: real time      0.0124

 real space projection operators:
  total allocation   :      20738.27 KBytes
  max/ min on nodes  :       1243.77        469.39

    ORTHCH:  cpu time      0.5854: real time      0.5883
    POTLOK:  cpu time      2.8776: real time      2.8869
    EDDIAG:  cpu time    283.2037: real time    284.5671
    CHARGE:  cpu time      0.1729: real time      0.1738
 writing wavefunctions
     LOOP+:  cpu time   4068.9581: real time   4106.6843


--------------------------------------- Ionic step       19  -------------------------------------------




--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time      4.5077: real time      4.5267
    SETDIJ:  cpu time      2.9364: real time      2.9478
    TRIAL :  cpu time    292.3969: real time    293.8705
    CORREC:  cpu time    284.3620: real time    285.6979
    CHARGE:  cpu time      0.1720: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time    584.3876: real time    587.2284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4616526E-03  (-0.3895676E-03)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298386 magnetization       2.8714970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81224798
  -Hartree energ DENC   =    -27092.40651816
  -exchange      EXHF   =      4808.53002529
  -V(xc)+E(xc)   XCENC  =      1971.02027825
  PAW double counting   =    319221.45144529  -318343.83905751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22067556
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49903129 eV

  energy without entropy =    -2093.49903129  energy(sigma->0) =    -2093.49903129
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1857: real time      0.1871
    SETDIJ:  cpu time      2.6874: real time      2.6963
    TRIAL :  cpu time    283.4045: real time    284.7593
    CORREC:  cpu time    283.8506: real time    285.1736
    CHARGE:  cpu time      0.1717: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time    570.3010: real time    572.9971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3895772E-03  (-0.7263046E-04)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298849 magnetization       2.8715026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81224798
  -Hartree energ DENC   =    -27092.39816007
  -exchange      EXHF   =      4808.52918906
  -V(xc)+E(xc)   XCENC  =      1971.01993965
  PAW double counting   =    319220.91347703  -318343.30077100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22856666
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49942087 eV

  energy without entropy =    -2093.49942087  energy(sigma->0) =    -2093.49942087
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1829: real time      0.1838
    SETDIJ:  cpu time      2.6863: real time      2.6949
    TRIAL :  cpu time    283.2437: real time    284.5927
    CORREC:  cpu time    284.4381: real time    285.6889
    CHARGE:  cpu time      0.1708: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time    570.7229: real time    573.3441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7263025E-04  (-0.1479639E-04)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298949 magnetization       2.8715045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81224798
  -Hartree energ DENC   =    -27092.40676177
  -exchange      EXHF   =      4808.52999887
  -V(xc)+E(xc)   XCENC  =      1971.02030102
  PAW double counting   =    319221.48892092  -318343.87644561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22097805
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49949350 eV

  energy without entropy =    -2093.49949350  energy(sigma->0) =    -2093.49949350
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1825: real time      0.1834
    SETDIJ:  cpu time      2.6864: real time      2.6943
    TRIAL :  cpu time    284.2897: real time    285.9959
    CORREC:  cpu time    284.4531: real time    285.6156
    CHARGE:  cpu time      0.1720: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time    571.7849: real time    574.6742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1479346E-04  (-0.3674763E-05)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298874 magnetization       2.8715040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81224798
  -Hartree energ DENC   =    -27092.40481959
  -exchange      EXHF   =      4808.52992734
  -V(xc)+E(xc)   XCENC  =      1971.02026048
  PAW double counting   =    319221.53537133  -318343.92296123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22275774
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49950829 eV

  energy without entropy =    -2093.49950829  energy(sigma->0) =    -2093.49950829
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1825: real time      0.1832
    SETDIJ:  cpu time      2.6803: real time      2.6882
    TRIAL :  cpu time    283.6442: real time    284.7937
    CORREC:  cpu time    283.8911: real time    285.0475
    CHARGE:  cpu time      0.1732: real time      0.1739
    --------------------------------------------
      LOOP:  cpu time    570.5829: real time    572.8992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3674952E-05  (-0.1037477E-05)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298858 magnetization       2.8715040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81224798
  -Hartree energ DENC   =    -27092.40475989
  -exchange      EXHF   =      4808.52991636
  -V(xc)+E(xc)   XCENC  =      1971.02024765
  PAW double counting   =    319221.37164033  -318343.75915948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22286804
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49951197 eV

  energy without entropy =    -2093.49951197  energy(sigma->0) =    -2093.49951197
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1831: real time      0.1839
    SETDIJ:  cpu time      2.6759: real time      2.6855
    TRIAL :  cpu time    283.8550: real time    285.1080
    CORREC:  cpu time    285.1717: real time    286.4226
    CHARGE:  cpu time      0.1712: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time    572.0577: real time    574.5799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1038625E-05  (-0.3376769E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298865 magnetization       2.8715039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81224798
  -Hartree energ DENC   =    -27092.40553374
  -exchange      EXHF   =      4808.52995160
  -V(xc)+E(xc)   XCENC  =      1971.02026115
  PAW double counting   =    319221.28698803  -318343.67452246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22212871
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49951301 eV

  energy without entropy =    -2093.49951301  energy(sigma->0) =    -2093.49951301
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1834: real time      0.1841
    SETDIJ:  cpu time      2.6862: real time      2.6948
    TRIAL :  cpu time    284.7541: real time    285.9225
    CORREC:  cpu time    285.6660: real time    286.8726
    EDDIAG:  cpu time    319.0480: real time    322.3564
    CHARGE:  cpu time      1.1840: real time      1.1885
    --------------------------------------------
      LOOP:  cpu time    893.5225: real time    899.2216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3384266E-06  (-0.1342457E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298869 magnetization       2.8715043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.81224798
  -Hartree energ DENC   =    -27092.40551440
  -exchange      EXHF   =      4808.52995706
  -V(xc)+E(xc)   XCENC  =      1971.02026191
  PAW double counting   =    319221.31933412  -318343.70687749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22214631
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49951334 eV

  energy without entropy =    -2093.49951334  energy(sigma->0) =    -2093.49951334
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9625


 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  -5.0354       2  -5.2475       3  -4.6999       4  -5.3182       5  -5.3595
       6  -5.3619       7  -5.2084       8  -5.3654       9  -5.3321      10  -5.2382
      11  -5.2825      12  -5.3387      13  -5.3471      14  -4.7274      15  -5.3491
      16  -5.3456      17 -70.7506      18 -70.8660      19 -70.9338      20 -70.8036
      21 -70.9006      22 -70.9067      23 -70.9030      24 -70.9340      25 -70.9008
      26 -70.7005      27 -70.8037      28 -70.9160      29 -70.8036      30 -70.9160
      31 -70.8562      32 -82.1248      33 -82.0203      34 -82.0557      35 -82.0583
      36 -82.1783      37 -82.1282      38 -82.1188      39 -82.0799      40 -81.8727
      41 -82.1347      42 -82.1106      43 -82.1401      44 -81.3988      45 -82.1367
      46 -82.1306      47 -82.1698      48 -81.9126      49 -81.4323      50 -82.1041
      51 -82.1249      52 -82.1563      53 -81.9502      54 -82.1447      55 -82.1403
      56 -82.0485      57 -82.1683      58 -81.9820      59 -82.0955      60 -82.0046
      61 -82.1185      62 -82.0708      63 -82.1627      64 -81.1452      65 -81.6021
      66 -81.7562      67 -81.8024      68 -81.7870      69 -81.7445      70 -81.8294
      71 -81.8025      72 -81.7681      73 -81.7886      74 -81.0914      75 -81.8097
      76 -81.7898      77 -81.7665      78 -81.6450      79 -81.7986      80 -63.3483
      81 -63.5730      82 -63.5654      83 -63.5848      84 -62.2058      85 -63.5669
      86 -63.5316      87 -63.5935      88 -63.5808      89 -63.4624      90 -63.5321
      91 -63.4119      92 -63.5947      93 -63.5646      94 -63.4967      95 -63.4996
      96 -64.0251      97 -64.0629      98 -64.3408      99 -64.3938     100 -64.3954
     101 -64.3116     102 -64.4095     103 -64.4174     104 -64.3403     105 -64.3992
     106 -64.0837     107 -64.3973     108 -64.3278     109 -64.3539     110 -64.3135
     111 -64.4157     112 -63.3669     113 -62.2032     114 -63.4776     115 -63.4521
     116 -63.4992     117 -63.3854     118 -63.4740     119 -63.4990     120 -63.4359
     121 -63.5148     122 -63.3735     123 -63.3871     124 -63.3409     125 -63.4618
     126 -63.3625     127 -63.4972     128 -64.0160     129 -64.1516     130 -64.2688
     131 -64.2312     132 -64.2628     133 -64.2228     134 -64.3162     135 -64.2906
     136 -64.2713     137 -64.2844     138 -63.9283     139 -64.3077     140 -64.2649
     141 -64.2892     142 -63.9227     143 -64.2739     144 -62.0236     145 -63.0986
     146 -63.1737     147 -63.2917     148 -63.2296     149 -63.2200     150 -63.2665
     151 -63.2716     152 -63.2592     153 -63.2428     154 -62.9259     155 -63.2507
     156 -63.2473     157 -63.1582     158 -63.1974     159 -63.2187     160 -64.2104
     161 -64.0130     162 -64.2053     163 -64.2036     164 -64.3118     165 -64.2264
     166 -64.2650     167 -64.2687     168 -64.1221     169 -64.2962     170 -64.1968
     171 -64.2775     172 -63.9664     173 -64.2529     174 -64.2482     175 -64.3190
     176 -63.1975     177 -63.2535     178 -61.9108     179 -63.2646     180 -63.2448
     181 -63.2454     182 -63.1394     183 -63.2510     184 -62.9650     185 -63.1402
     186 -63.2343     187 -63.2654     188 -63.2247     189 -63.1559     190 -63.2623
     191 -63.2046     192 -64.2568     193 -64.3885     194 -64.1957     195 -64.3260
     196 -64.3084     197 -64.3672     198 -64.2933     199 -64.3726     200 -64.3089
     201 -64.0534     202 -64.3632     203 -64.3400     204 -64.3560     205 -63.9971
     206 -64.3791     207 -64.3636     208 -36.5494



 E-fermi :   2.3203     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2954095536

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8126      1.00000
      2     -23.7819      1.00000
      3     -23.7383      1.00000
      4     -23.6812      1.00000
      5     -23.6710      1.00000
      6     -23.6445      1.00000
      7     -23.5526      1.00000
      8     -23.5016      1.00000
      9     -23.4013      1.00000
     10     -23.3692      1.00000
     11     -23.3399      1.00000
     12     -23.3124      1.00000
     13     -23.2930      1.00000
     14     -23.2598      1.00000
     15     -23.2325      1.00000
     16     -23.2151      1.00000
     17     -23.1046      1.00000
     18     -23.0723      1.00000
     19     -23.0508      1.00000
     20     -23.0372      1.00000
     21     -23.0275      1.00000
     22     -23.0090      1.00000
     23     -23.0004      1.00000
     24     -22.9741      1.00000
     25     -22.9215      1.00000
     26     -22.8886      1.00000
     27     -22.8766      1.00000
     28     -22.8697      1.00000
     29     -22.6589      1.00000
     30     -22.6076      1.00000
     31     -22.5789      1.00000
     32     -22.5184      1.00000
     33     -22.4805      1.00000
     34     -22.4267      1.00000
     35     -22.4092      1.00000
     36     -22.3730      1.00000
     37     -22.3614      1.00000
     38     -22.3302      1.00000
     39     -22.3054      1.00000
     40     -22.2954      1.00000
     41     -22.2831      1.00000
     42     -22.2715      1.00000
     43     -22.2314      1.00000
     44     -22.1957      1.00000
     45     -21.9344      1.00000
     46     -21.9299      1.00000
     47     -21.9295      1.00000
     48     -21.9191      1.00000
     49     -21.9132      1.00000
     50     -21.9123      1.00000
     51     -21.8965      1.00000
     52     -21.8947      1.00000
     53     -21.8930      1.00000
     54     -21.8925      1.00000
     55     -21.8726      1.00000
     56     -21.8705      1.00000
     57     -21.8510      1.00000
     58     -21.8177      1.00000
     59     -21.7749      1.00000
     60     -21.7592      1.00000
     61     -21.7387      1.00000
     62     -21.7257      1.00000
     63     -21.7072      1.00000
     64     -21.6904      1.00000
     65     -21.6300      1.00000
     66     -21.5861      1.00000
     67     -21.5684      1.00000
     68     -21.5602      1.00000
     69     -21.5440      1.00000
     70     -21.4863      1.00000
     71     -21.4709      1.00000
     72     -21.4648      1.00000
     73     -21.4551      1.00000
     74     -21.4421      1.00000
     75     -21.4312      1.00000
     76     -21.4108      1.00000
     77     -21.3844      1.00000
     78     -21.3700      1.00000
     79     -21.3498      1.00000
     80     -21.3059      1.00000
     81     -21.2554      1.00000
     82     -21.2171      1.00000
     83     -21.1930      1.00000
     84     -21.1628      1.00000
     85     -21.1426      1.00000
     86     -21.1389      1.00000
     87     -21.1304      1.00000
     88     -21.1083      1.00000
     89     -21.1041      1.00000
     90     -21.0945      1.00000
     91     -21.0875      1.00000
     92     -21.0766      1.00000
     93     -21.0705      1.00000
     94     -21.0576      1.00000
     95     -21.0493      1.00000
     96     -21.0451      1.00000
     97     -21.0376      1.00000
     98     -21.0260      1.00000
     99     -21.0203      1.00000
    100     -21.0160      1.00000
    101     -21.0079      1.00000
    102     -20.9858      1.00000
    103     -20.9818      1.00000
    104     -20.9800      1.00000
    105     -20.9610      1.00000
    106     -20.9537      1.00000
    107     -20.9358      1.00000
    108     -20.9084      1.00000
    109     -20.8529      1.00000
    110     -20.8475      1.00000
    111     -20.8192      1.00000
    112     -20.8180      1.00000
    113     -20.8035      1.00000
    114     -20.7993      1.00000
    115     -20.7881      1.00000
    116     -20.7407      1.00000
    117     -20.6862      1.00000
    118     -20.6740      1.00000
    119     -20.6429      1.00000
    120     -20.6338      1.00000
    121     -20.6209      1.00000
    122     -20.6198      1.00000
    123     -20.6151      1.00000
    124     -20.6036      1.00000
    125     -20.0032      1.00000
    126     -19.8942      1.00000
    127     -19.7274      1.00000
    128     -19.5791      1.00000
    129     -13.6473      1.00000
    130     -13.6410      1.00000
    131     -13.6377      1.00000
    132     -13.6267      1.00000
    133     -13.6235      1.00000
    134     -13.6221      1.00000
    135     -13.6199      1.00000
    136     -13.6169      1.00000
    137     -13.6129      1.00000
    138     -13.6116      1.00000
    139     -13.6092      1.00000
    140     -13.6032      1.00000
    141     -13.5999      1.00000
    142     -13.5982      1.00000
    143     -13.5925      1.00000
    144     -13.5902      1.00000
    145     -13.5809      1.00000
    146     -13.5746      1.00000
    147     -13.5718      1.00000
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    680      10.6859      0.00000
 Fermi energy:         2.3203451772

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8126      1.00000
      2     -23.7818      1.00000
      3     -23.7382      1.00000
      4     -23.6809      1.00000
      5     -23.6710      1.00000
      6     -23.6444      1.00000
      7     -23.5520      1.00000
      8     -23.5009      1.00000
      9     -23.4013      1.00000
     10     -23.3692      1.00000
     11     -23.3399      1.00000
     12     -23.3122      1.00000
     13     -23.2926      1.00000
     14     -23.2596      1.00000
     15     -23.2320      1.00000
     16     -23.2138      1.00000
     17     -23.1045      1.00000
     18     -23.0723      1.00000
     19     -23.0508      1.00000
     20     -23.0372      1.00000
     21     -23.0274      1.00000
     22     -23.0078      1.00000
     23     -23.0002      1.00000
     24     -22.9739      1.00000
     25     -22.9203      1.00000
     26     -22.8876      1.00000
     27     -22.8746      1.00000
     28     -22.8672      1.00000
     29     -22.6589      1.00000
     30     -22.6070      1.00000
     31     -22.5787      1.00000
     32     -22.5175      1.00000
     33     -22.4804      1.00000
     34     -22.4266      1.00000
     35     -22.4091      1.00000
     36     -22.3730      1.00000
     37     -22.3613      1.00000
     38     -22.3295      1.00000
     39     -22.3047      1.00000
     40     -22.2944      1.00000
     41     -22.2810      1.00000
     42     -22.2701      1.00000
     43     -22.2297      1.00000
     44     -22.1933      1.00000
     45     -21.9344      1.00000
     46     -21.9299      1.00000
     47     -21.9295      1.00000
     48     -21.9191      1.00000
     49     -21.9132      1.00000
     50     -21.9123      1.00000
     51     -21.8965      1.00000
     52     -21.8947      1.00000
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    643       9.9585      0.00000
    644       9.9878      0.00000
    645      10.0194      0.00000
    646      10.0366      0.00000
    647      10.0746      0.00000
    648      10.0811      0.00000
    649      10.1171      0.00000
    650      10.1544      0.00000
    651      10.1774      0.00000
    652      10.1866      0.00000
    653      10.1954      0.00000
    654      10.2072      0.00000
    655      10.2298      0.00000
    656      10.2572      0.00000
    657      10.2924      0.00000
    658      10.2995      0.00000
    659      10.3090      0.00000
    660      10.3165      0.00000
    661      10.3315      0.00000
    662      10.3556      0.00000
    663      10.3757      0.00000
    664      10.3859      0.00000
    665      10.4225      0.00000
    666      10.4535      0.00000
    667      10.4621      0.00000
    668      10.4803      0.00000
    669      10.5124      0.00000
    670      10.5170      0.00000
    671      10.5413      0.00000
    672      10.5459      0.00000
    673      10.5683      0.00000
    674      10.5815      0.00000
    675      10.6021      0.00000
    676      10.6201      0.00000
    677      10.6260      0.00000
    678      10.6570      0.00000
    679      10.6864      0.00000
    680      10.7034      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.080
  0.182   2.592  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.080  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.055   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.894
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.558   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.698   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.264
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.750   0.000   5.306
  138        1.555   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.285
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.293
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001  -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        0.000  -0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000   0.000   0.000   0.000
   80       -0.000   0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000  -0.000   0.000  -0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206       -0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.631   3.834

    FORLOC:  cpu time      0.0259: real time      0.0260
    FORHF :  cpu time    526.1496: real time    528.2432
    FORNL :  cpu time      0.8196: real time      0.8230
    STRESS:  cpu time      2.4616: real time      2.4719
    FORCOR:  cpu time      0.1944: real time      0.1951
    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  -14574.70956-13305.26023-14593.50439   298.54900  -194.42641   907.38418
  Hartree  8665.86314  9790.40656  8636.13558   186.66322  -162.88749   714.21756
  E(xc)   -3265.50690 -3261.20137 -3264.09447    -1.15391    -0.13454     0.29084
  Local   -9926.83509-12301.41202 -9852.72842  -484.15467   363.54798 -1618.20261
  n-local  -524.30498  -580.48399  -546.47283    14.99520     1.02293    -2.26134
  augment   648.52095   655.88161   648.77932    -3.30514     0.35063    -1.09387
  Kinetic 19640.40755 19656.60798 19643.71864    -6.92431     3.32882    -1.89059
  Fock    -3096.99176 -3093.44540 -3094.36572    -1.13226    -1.44763     1.21565
  -------------------------------------------------------------------------------------
  Total     -36.33624   -41.68648   -25.31191     3.53713     9.35429    -0.34018
  in kB     -19.20882   -22.03717   -13.38090     1.86987     4.94506    -0.17983
  external pressure =      -18.21 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
 -----------------------------------------------------------------------------------------------
   0.116E+01 -.446E+02 0.292E+02   -.143E+01 0.429E+02 -.289E+02   0.204E+00 0.123E+01 -.210E+00
   -.364E+01 -.748E+01 0.956E+01   0.328E+01 0.706E+01 -.950E+01   0.272E+00 0.312E+00 -.444E-01
   -.295E+02 0.479E+02 0.330E+02   0.282E+02 -.463E+02 -.323E+02   0.956E+00 -.117E+01 -.505E+00
   0.116E+01 -.113E+02 0.298E+02   -.145E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.798E+01 -.750E+01 0.341E+02   -.819E+01 0.721E+01 -.335E+02   0.159E+00 0.218E+00 -.433E+00
   0.967E+01 -.279E+01 0.210E+02   -.997E+01 0.247E+01 -.206E+02   0.222E+00 0.232E+00 -.292E+00
   0.187E+02 0.329E+01 0.225E+02   -.189E+02 -.333E+01 -.221E+02   0.144E+00 0.285E-01 -.302E+00
   0.833E+01 -.710E+01 0.298E+02   -.861E+01 0.681E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.684E+01 -.486E+01 -.216E+02   -.634E+01 0.487E+01 0.212E+02   -.364E+00 -.871E-02 0.306E+00
   0.793E+01 0.114E+02 -.311E+02   -.754E+01 -.111E+02 0.304E+02   -.287E+00 -.209E+00 0.527E+00
   -.837E+01 0.210E+02 -.187E+02   0.855E+01 -.204E+02 0.184E+02   -.134E+00 -.439E+00 0.249E+00
   -.422E+00 0.673E+01 -.274E+02   0.770E+00 -.642E+01 0.268E+02   -.257E+00 -.228E+00 0.431E+00
   -.187E+02 -.688E+01 -.168E+02   0.188E+02 0.699E+01 0.166E+02   -.753E-01 -.784E-01 0.176E+00
   -.249E+02 0.205E+02 -.788E+02   0.244E+02 -.197E+02 0.767E+02   0.371E+00 -.557E+00 0.151E+01
   -.265E+01 0.120E+02 -.280E+02   0.294E+01 -.116E+02 0.276E+02   -.216E+00 -.302E+00 0.316E+00
   -.812E+01 -.267E+01 -.252E+02   0.837E+01 0.283E+01 0.246E+02   -.180E+00 -.116E+00 0.421E+00
   -.181E+02 -.736E+00 -.588E+01   0.170E+02 0.107E+01 0.513E+01   0.124E+01 -.349E+00 0.778E+00
   -.135E+02 -.774E+01 -.589E+01   0.128E+02 0.706E+01 0.484E+01   0.722E+00 0.744E+00 0.110E+01
   -.127E+02 -.770E+01 -.675E+01   0.119E+02 0.694E+01 0.606E+01   0.854E+00 0.823E+00 0.715E+00
   -.765E+01 -.884E+01 -.388E+01   0.760E+01 0.797E+01 0.335E+01   0.374E-01 0.942E+00 0.536E+00
   -.983E+01 -.681E+01 -.849E+01   0.919E+01 0.627E+01 0.753E+01   0.677E+00 0.593E+00 0.993E+00
   -.102E+02 -.561E+01 -.411E+01   0.943E+01 0.488E+01 0.333E+01   0.767E+00 0.792E+00 0.808E+00
   -.120E+02 -.587E+01 -.430E+01   0.112E+02 0.520E+01 0.362E+01   0.865E+00 0.724E+00 0.703E+00
   0.128E+02 0.841E+01 0.576E+01   -.120E+02 -.768E+01 -.484E+01   -.784E+00 -.792E+00 -.953E+00
   0.128E+02 0.478E+01 0.637E+01   -.120E+02 -.418E+01 -.567E+01   -.822E+00 -.645E+00 -.725E+00
   0.121E+02 0.452E+01 0.620E+01   -.113E+02 -.403E+01 -.536E+01   -.863E+00 -.534E+00 -.872E+00
   0.128E+02 0.924E+01 0.546E+01   -.119E+02 -.839E+01 -.475E+01   -.872E+00 -.918E+00 -.740E+00
   0.121E+02 0.835E+01 0.357E+01   -.113E+02 -.768E+01 -.292E+01   -.915E+00 -.727E+00 -.664E+00
   0.105E+02 0.277E+01 0.436E+01   -.970E+01 -.221E+01 -.364E+01   -.861E+00 -.619E+00 -.749E+00
   0.141E+02 0.633E+01 0.655E+01   -.132E+02 -.569E+01 -.575E+01   -.991E+00 -.696E+00 -.833E+00
   0.130E+02 0.765E+01 0.336E+01   -.122E+02 -.711E+01 -.278E+01   -.869E+00 -.583E+00 -.608E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.143E+02 0.204E+02   -.199E+01 0.152E+00 0.136E+00
   -.195E+02 -.167E+02 -.183E+02   0.216E+02 0.165E+02 0.181E+02   -.202E+01 0.228E+00 0.301E+00
   -.223E+02 -.123E+02 -.143E+02   0.241E+02 0.127E+02 0.143E+02   -.170E+01 -.445E+00 0.452E-01
   -.218E+02 -.798E+01 -.231E+02   0.241E+02 0.816E+01 0.225E+02   -.227E+01 -.176E+00 0.603E+00
   -.189E+02 -.998E+01 -.184E+02   0.210E+02 0.102E+02 0.176E+02   -.206E+01 -.234E+00 0.736E+00
   -.151E+02 -.139E+02 -.161E+02   0.173E+02 0.141E+02 0.155E+02   -.211E+01 -.185E+00 0.611E+00
   -.171E+02 -.138E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.437E+00 0.555E+00
   -.156E+02 -.109E+02 -.169E+02   0.178E+02 0.113E+02 0.163E+02   -.216E+01 -.380E+00 0.615E+00
   0.192E+02 0.905E+01 0.202E+02   -.214E+02 -.983E+01 -.196E+02   0.211E+01 0.779E+00 -.586E+00
   0.222E+02 0.125E+02 0.196E+02   -.242E+02 -.128E+02 -.184E+02   0.190E+01 0.259E+00 -.114E+01
   0.173E+02 0.153E+02 0.197E+02   -.194E+02 -.152E+02 -.192E+02   0.201E+01 -.545E-01 -.449E+00
   0.200E+02 0.132E+02 0.172E+02   -.219E+02 -.135E+02 -.168E+02   0.193E+01 0.269E+00 -.409E+00
   0.427E+00 0.389E+01 0.216E+02   -.640E+01 -.675E+01 -.200E+02   0.586E+01 0.282E+01 -.158E+01
   0.192E+02 0.103E+02 0.167E+02   -.212E+02 -.106E+02 -.163E+02   0.201E+01 0.286E+00 -.485E+00
   0.207E+02 0.120E+02 0.203E+02   -.229E+02 -.122E+02 -.196E+02   0.217E+01 0.269E+00 -.617E+00
   0.184E+02 0.120E+02 0.172E+02   -.205E+02 -.124E+02 -.166E+02   0.205E+01 0.336E+00 -.598E+00
   -.705E+01 0.222E+01 -.222E+02   0.973E+01 -.327E+01 0.207E+02   -.265E+01 0.104E+01 0.148E+01
   0.616E+01 0.328E+01 -.331E+02   0.516E+00 -.418E+01 0.290E+02   -.658E+01 0.893E+00 0.408E+01
   -.108E+02 0.122E+02 -.239E+02   0.130E+02 -.119E+02 0.217E+02   -.222E+01 -.280E+00 0.225E+01
   -.121E+02 0.668E+01 -.265E+02   0.143E+02 -.651E+01 0.238E+02   -.218E+01 -.174E+00 0.265E+01
   -.844E+01 0.747E+01 -.255E+02   0.106E+02 -.744E+01 0.228E+02   -.210E+01 -.274E-01 0.259E+01
   -.139E+02 0.736E+01 -.300E+02   0.148E+02 -.763E+01 0.264E+02   -.862E+00 0.261E+00 0.353E+01
   -.544E+01 0.115E+02 -.242E+02   0.781E+01 -.113E+02 0.215E+02   -.232E+01 -.240E+00 0.269E+01
   -.575E+01 0.110E+02 -.241E+02   0.796E+01 -.106E+02 0.215E+02   -.218E+01 -.368E+00 0.253E+01
   0.111E+02 -.132E+02 0.271E+02   -.133E+02 0.128E+02 -.247E+02   0.211E+01 0.410E+00 -.237E+01
   0.104E+02 -.849E+01 0.210E+02   -.127E+02 0.843E+01 -.186E+02   0.223E+01 0.552E-01 -.237E+01
   0.517E+01 -.440E+01 0.238E+02   -.757E+01 0.450E+01 -.216E+02   0.236E+01 -.898E-01 -.219E+01
   0.578E+01 -.113E+02 0.262E+02   -.849E+01 0.110E+02 -.235E+02   0.267E+01 0.306E+00 -.261E+01
   0.365E+01 -.154E+02 0.254E+02   -.617E+01 0.145E+02 -.229E+02   0.249E+01 0.902E+00 -.245E+01
   0.679E+01 -.645E+01 0.263E+02   -.915E+01 0.632E+01 -.237E+02   0.233E+01 0.152E+00 -.257E+01
   0.119E+02 -.689E+01 0.275E+02   -.141E+02 0.685E+01 -.246E+02   0.221E+01 0.368E-01 -.281E+01
   0.825E+01 -.106E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.213E+01 0.129E+00 -.269E+01
   0.332E+01 -.142E+02 0.853E+01   -.646E+01 0.138E+02 -.224E+01   0.309E+01 0.332E+00 -.620E+01
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 -----------------------------------------------------------------------------------------------
   0.382E+01 -.923E+00 0.101E+02   -.131E-12 0.313E-12 -.746E-13   -.376E+01 0.107E+01 -.926E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58283      2.55444      4.98844        -0.000402     -0.000941      0.000077
      1.61247     -1.00619     11.86002        -0.000692      0.000517      0.000727
      1.73556     10.31041      4.94718         0.003123     -0.001371     -0.001230
     -0.18959      6.50410     11.88833        -0.001540      0.000321      0.000706
     10.92715      2.63246      4.98474        -0.000046     -0.000113      0.000290
      8.94438     -1.00824     11.83927        -0.000533     -0.001002     -0.000615
      9.20572     10.17929      4.97519         0.000571     -0.001532      0.000440
      7.14913      6.51011     11.84885        -0.000349     -0.000320     -0.000419
     -0.00741      1.19872      1.91456        -0.000799      0.000385     -0.000154
     -1.96859     -2.42370      8.76375         0.003057      0.001069     -0.000729
     -1.87035      8.75786      1.90678        -0.000392      0.000739      0.000403
     -3.84791      5.09342      8.78205         0.000907      0.000863     -0.000911
      7.17903      1.16966      1.96810        -0.001449     -0.001175      0.001363
      5.27063     -2.36923      8.64975         0.000069      0.000327     -0.000874
      5.45770      8.74577      1.91070        -0.000282     -0.000380     -0.000652
      3.45509      5.07100      8.77201        -0.000282      0.000200      0.000225
      1.86714     -5.26424     12.33404        -0.001947     -0.004016      0.000281
      2.02811      5.95116      5.47546         0.000441      0.000411      0.000159
      0.05142      2.30328     12.33807        -0.000553      0.001113     -0.000134
     11.23449     -1.60933      5.45958         0.001308     -0.001534     -0.001870
      9.16860     -5.24014     12.33145         0.000739     -0.002001     -0.002776
      9.35889      5.93347      5.45953         0.000678     -0.000456      0.000199
      7.38197      2.27900     12.34610        -0.000311     -0.001348      0.000546
     -0.29615      5.45259      1.41835         0.000828      0.001205      0.000030
     -2.27663      1.82509      8.29033        -0.000157      0.001056      0.000154
     -2.12414     12.94578      1.40324        -0.000565     -0.000554     -0.000321
     -4.09702      9.27214      8.30427        -0.000285     -0.000328      0.000259
      7.01359      5.44044      1.43045        -0.001567      0.000060      0.001883
      5.03287      1.78091      8.31364        -0.000139      0.000065      0.000416
      5.23230     12.95854      1.42121        -0.000636     -0.001042     -0.000117
      3.21781      9.34842      8.27706         0.000463     -0.000317     -0.000693
      3.82514      5.41362      1.15005         0.000290     -0.000795     -0.001186
      1.82406      1.75884      8.09143        -0.003187      0.002795     -0.002498
      2.01781     12.91811      1.19285        -0.001400     -0.000313      0.001526
      0.00751      9.31371      8.00951        -0.005070      0.000413     -0.005775
     11.15743      5.38928      1.17265        -0.000396      0.000057      0.000805
      9.19589      1.74257      8.06437         0.009895     -0.002268     -0.004076
      9.34790     12.92158      1.15122        -0.000107      0.000936     -0.000440
      7.36318      9.24173      8.06467        -0.000335     -0.003030      0.004286
     -0.23082     -1.52185      5.71425         0.003603      0.004175      0.001531
     -2.28692     -5.15905     12.54344        -0.000150      0.000456     -0.000256
     -2.10240      5.97878      5.70583        -0.006214      0.000293     -0.003159
     -4.07253      2.34222     12.58126         0.005605      0.000175      0.001621
      7.13441     -1.56424      5.72879        -0.002704     -0.006390     -0.001516
      5.04681     -5.19699     12.60485         0.000333     -0.000959      0.001278
      5.22044      5.99053      5.71933         0.001094     -0.000630      0.002054
      3.24672      2.34177     12.58318        -0.000340     -0.000227     -0.003927
      3.76756      2.44913      1.01821        -0.000694     -0.009523     -0.003907
      1.76269     -1.20542      8.07505        -0.001008      0.001863      0.000641
      1.97720      9.93726      1.07731         0.002734      0.003558     -0.000469
     -0.03526      6.32167      7.95888        -0.000655      0.001425     -0.000217
     11.10670      2.40085      1.08340        -0.000358     -0.001041     -0.000196
      9.23308     -1.24106      7.97299        -0.001223     -0.002390      0.000273
      9.29567      9.93229      1.07282         0.012065      0.000371     -0.007840
      7.31378      6.26534      7.95703         0.001012     -0.001989      0.000601
     -0.22606      1.45888      5.81178        -0.004648      0.002711      0.005123
     -2.22721     -2.18352     12.66433        -0.000087      0.001319     -0.000158
     -2.07949      8.95884      5.78033        -0.007422      0.001302      0.003818
     -4.02652      5.30857     12.69307        -0.000946     -0.000201      0.000780
      7.08856      1.43370      5.82693         0.000949     -0.000596     -0.003024
      5.09776     -2.20937     12.69547        -0.000488      0.015473      0.000131
      5.28681      8.97924      5.80372         0.001263     -0.000445      0.000141
      3.28643      5.32942     12.66586         0.000533      0.003681      0.000064
      3.60674     -0.16188      2.70841        -0.000527     -0.000031     -0.000230
      1.60253     -3.84270      9.63155         0.000617      0.002497     -0.001908
      1.83234      7.32694      2.73979         0.000361     -0.000895     -0.001491
     -0.15409      3.71521      9.62471        -0.001082     -0.000638      0.000379
     10.96140     -0.20690      2.74731        -0.000928     -0.001220      0.000049
      8.98117     -3.85159      9.62179         0.000487     -0.002334      0.000539
      9.15546      7.31609      2.74135        -0.005793      0.004943      0.003295
      7.16838      3.65039      9.62519         0.000573      0.000192      0.002720
     -0.09260      4.06672      4.14344         0.000642      0.001791     -0.000494
     -2.08006      0.43115     11.00580         0.000832      0.000038     -0.000750
     -1.90832     11.52827      4.09693         0.003405      0.001461      0.000399
     -3.88249      7.91828     11.02188        -0.003533     -0.000187     -0.001781
      7.21512      4.05680      4.15494        -0.000553     -0.001012      0.001514
      5.25303      0.40394     11.03527        -0.001564      0.000184      0.000998
      5.53817     11.58059      4.12175         0.002350     -0.000589     -0.001394
      3.43673      7.93764     10.99829        -0.000504     -0.000249     -0.000301
     -1.75419     -1.98310      5.83759        -0.000174     -0.000904     -0.002825
     -3.80706     -5.62084     12.68253        -0.001184     -0.000370     -0.000741
     -3.62873      5.53280      5.84423         0.001720      0.001807     -0.002001
     -5.59892      1.90304     12.72451        -0.000765     -0.002156     -0.000338
      5.70125     -2.16265      5.92297         0.001958     -0.000281      0.000533
      3.52650     -5.66202     12.74193        -0.000560      0.000075     -0.000136
      3.69294      5.55985      5.86722        -0.001355      0.000304      0.001701
      1.71873      1.90236     12.71193        -0.000565      0.001902      0.000326
      5.35490      5.85125      1.02572        -0.000164      0.000894      0.000060
      3.36146      2.16279      7.95829         0.002883      0.002005      0.000071
      3.55546     13.33513      1.05830         0.000669      0.000157      0.001533
      1.54594      9.71770      7.89821         0.000510      0.001377     -0.000967
     12.68359      5.83334      1.03716        -0.001681      0.000493     -0.000262
     10.70749      2.23867      7.91528        -0.002666     -0.000014      0.001071
     10.86827     13.37199      0.99128        -0.004211     -0.001353      0.000817
      8.89050      9.67339      7.92691        -0.000090     -0.000979      0.001035
      3.90551      1.37725      2.20108        -0.000454      0.000216      0.001493
      1.71183     -2.23830      9.33670        -0.000134      0.000248      0.000661
      2.10025      8.88907      2.30931        -0.000089     -0.001022      0.000585
      0.08059      5.29320      9.21693        -0.001279      0.001510     -0.000913
     11.22751      1.36355      2.32880        -0.000827      0.000234      0.000748
      9.31586     -2.29375      9.21205         0.001758     -0.001705     -0.000675
      9.41139      8.88266      2.30831        -0.000820     -0.003693      0.003979
      7.44901      5.21163      9.18720         0.000869     -0.002605      0.000852
     -0.33982      2.49871      4.56554        -0.000212      0.001336     -0.001078
     -2.35098     -1.13288     11.43211         0.000459      0.000499      0.000313
     -2.30580      9.97273      4.53493         0.000487      0.004233      0.000974
     -4.17333      6.36345     11.46573        -0.000992      0.000336      0.000862
      6.97293      2.49166      4.59131         0.000713     -0.001308      0.001123
      4.96947     -1.15574     11.46706        -0.001464     -0.005166      0.002662
      5.21426     10.02544      4.56209         0.000610     -0.003232     -0.000287
      3.17101      6.36600     11.41768        -0.000102      0.000165      0.001082
      5.02799      2.39761      0.06184        -0.001157     -0.000227     -0.000143
      3.10746     -1.32858      7.29768        -0.001082      0.000305     -0.001725
      3.23983      9.86658      0.11569        -0.001035      0.000510      0.002274
      1.22841      6.22645      7.00240         0.000600      0.000380     -0.000261
     12.36093      2.31505      0.11369         0.000117     -0.001746      0.001705
     10.49840     -1.34314      7.01875        -0.000575     -0.001564     -0.001416
     10.55258      9.84230      0.11047        -0.003422     -0.001389      0.004156
      8.56794      6.19650      6.98806         0.001671     -0.002232      0.000655
     -1.50003      1.55157      6.75736         0.002959      0.002178     -0.000711
     -3.47525     -2.10985     13.64276        -0.000973      0.001624     -0.000243
     -3.31495      8.99375      6.77896         0.003240     -0.000010     -0.002300
     -5.29515      5.34193     13.63959        -0.001069     -0.001136      0.000807
      5.83586      1.54260      6.79193         0.000012     -0.001551      0.001098
      3.84919     -2.12855     13.66986         0.001140     -0.001769      0.001331
      4.02405      9.06837      6.75771         0.001009     -0.001080     -0.000433
      2.02547      5.41703     13.62567        -0.001214      0.000409     -0.000402
      4.85530     -1.05832      2.12155        -0.000515      0.000452      0.000563
      2.84395     -4.63950      8.92817         0.000228      0.001501      0.000775
      3.05756      6.46434      2.09452        -0.005628      0.005384      0.003042
      1.09231      2.88090      8.99387         0.000433      0.001932      0.001588
     12.18653     -1.07038      2.10734        -0.000402     -0.000749     -0.000922
     10.19748     -4.75843      9.02469        -0.002654     -0.003539      0.002771
     10.38120      6.44132      2.11313         0.001681     -0.002329     -0.001200
      8.39376      2.76226      9.01811        -0.000986     -0.002373      0.002543
     -1.33500      4.91994      4.76667         0.001602      0.003425     -0.001757
     -3.31556      1.29110     11.62886        -0.000356      0.000425     -0.001821
     -3.06609     12.47350      4.76806         0.008968      0.004813      0.002208
     -5.10160      8.82628     11.61203         0.001222      0.000702     -0.001207
      5.99028      4.93450      4.77883        -0.000593     -0.001227     -0.001232
      4.02847      1.29133     11.64922         0.000745      0.001157      0.000418
      7.99972     -2.49288      4.73193         0.002560      0.000787      0.000180
      2.21829      8.80167     11.64869        -0.000921      0.002053     -0.000556
      3.63799     -0.05304      4.27527        -0.001320     -0.000094     -0.001698
      1.74892     -3.95063     11.21753         0.000125      0.000427      0.001165
      1.92163      7.26476      4.33399         0.001034      0.000174     -0.000005
     -0.07363      3.64496     11.22402        -0.000848     -0.000298      0.002735
     11.05631     -0.27101      4.34434        -0.000665     -0.000887     -0.000638
      9.03352     -3.89974     11.22342        -0.002933     -0.000427      0.001048
      9.24871      7.26712      4.33856        -0.000732     -0.000448     -0.000092
      7.25086      3.61003     11.22407         0.000956     -0.000943      0.001528
     -0.17285      4.12310      2.54397         0.000453      0.000780     -0.000363
     -2.15695      0.49115      9.40951         0.001809      0.000187     -0.000286
     -2.09740     11.59270      2.49735        -0.001414      0.002641     -0.001093
     -3.96038      7.93681      9.42281         0.000560     -0.000984      0.001635
      7.11788      4.10851      2.55596        -0.001335     -0.000304      0.001724
      5.18706      0.46110      9.44092        -0.001106     -0.000507      0.001152
      5.43640     11.61344      2.51901         0.001082     -0.001895     -0.001567
      3.34209      8.00970      9.40311        -0.000028      0.000077     -0.000883
      3.65462      3.90944      1.72918        -0.000924      0.000371      0.000761
      1.57631      0.28918      8.73112         0.001570      0.000415     -0.000075
      1.86073     11.40437      1.76421        -0.002257     -0.000437     -0.000338
     -0.16895      7.80614      8.61142        -0.000162      0.002197     -0.000608
     11.00265      3.87948      1.75821        -0.000039      0.000430     -0.000424
      9.12962      0.23307      8.66262         0.002918     -0.002347      0.000155
      9.19287     11.41251      1.73671        -0.000881      0.001132     -0.001285
      7.20608      7.73132      8.65138         0.001925     -0.001190     -0.000434
     -0.11179     -0.00764      5.12496        -0.000253      0.000571      0.000581
     -2.13823     -3.64815     11.95822        -0.000012     -0.000140     -0.001469
     -1.94291      7.47858      5.10813         0.000822      0.002609     -0.002899
     -3.89679      3.84544     11.98826        -0.000267     -0.000482      0.000800
      7.19239     -0.03223      5.14747         0.000598     -0.001759      0.001124
      5.19468     -3.68671     12.02440        -0.001096     -0.003050     -0.000708
      5.38649      7.49755      5.13058         0.000728     -0.000649      0.000752
      3.39973      3.85045     11.99525         0.000181      0.000175     -0.000021
      1.30463      4.54383      4.74325         0.000679      0.000828     -0.001788
     -0.67931      0.89956     11.60750        -0.000154      0.001846      0.001130
     -0.45995     11.84805      4.59735         0.006982     -0.001467     -0.005140
     -2.47056      8.35809     11.62139         0.003602      0.002069      0.000270
      8.62815      4.53066      4.72675        -0.000324     -0.000177      0.000427
      6.66390      0.85951     11.62968        -0.001137     -0.001733      0.000178
      6.96861     11.99644      4.70363         0.002704     -0.002124     -0.002337
      4.84843      8.38962     11.59069        -0.001262     -0.001082     -0.000376
      2.22307     -0.66848      2.07317        -0.000614      0.000744     -0.001279
      0.20744     -4.36130      9.05348        -0.000953      0.000101      0.000576
      0.42309      6.86285      2.14904        -0.000273      0.000710      0.000338
     -1.55170      3.23106      9.02698        -0.000255      0.000937      0.000666
      9.55350     -0.66566      2.15307        -0.000537     -0.000747     -0.000283
      7.57384     -4.29224      9.01300        -0.000159     -0.000498     -0.000657
      7.74432      6.84678      2.16317        -0.000001      0.000869      0.000633
      5.75513      3.19944      9.04216         0.000687     -0.000968      0.000631
      1.15504      1.77937      6.60471         0.001382      0.002312      0.003453
     -0.82216     -1.87086     13.42387        -0.000573     -0.001304      0.000090
     -0.67767      9.30096      6.53082         0.002384      0.001063      0.001553
     -2.63037      5.63005     13.46319        -0.000627      0.000996      0.000366
      8.49517      1.74291      6.59514         0.000172     -0.000850      0.002001
      6.50497     -1.89860     13.45282        -0.001393     -0.000303     -0.000279
      6.68160      9.26793      6.58873        -0.000644     -0.000325     -0.000317
      4.68131      5.64404     13.43631        -0.000629      0.001290     -0.000098
      2.35994      2.15117      0.26053        -0.001115      0.001059     -0.000107
      0.41339     -1.51290      7.20409        -0.002607      0.002295      0.000450
      0.58447      9.61968      0.29887        -0.000528     -0.002336     -0.002076
     -1.42347      5.96856      7.18635        -0.000475      0.003056     -0.001556
      9.70612      2.08482      0.32178         0.000411     -0.000657     -0.001730
      7.86027     -1.52162      7.18887         0.001403     -0.003054     -0.000380
      7.89349      9.62406      0.30618        -0.001667      0.001309     -0.000858
      5.91042      5.96087      7.19594         0.001848      0.000086      0.000500
      3.84914     -1.56490      5.49493         0.000743     -0.001472     -0.000548
 -----------------------------------------------------------------------------------
    total drift:                                0.064516      0.025649      0.056036


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49951334 eV

  energy  without entropy=    -2093.49951334  energy(sigma->0) =    -2093.49951334

 d Force = 0.2090466E-04[ 0.110E-04, 0.309E-04]  d Energy = 0.1997720E-04 0.927E-06
 d Force =-0.7317958E-03[-0.731E-03,-0.733E-03]  d Ewald  =-0.7313204E-03-0.475E-06


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


    POTLOK:  cpu time      2.8732: real time      2.8819


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.118E-03   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.5890
 eigenvalue spectrum of G is  5.6414  0.1896  0.2625  0.2625


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


    WAVPRE:  cpu time      0.0202: real time      0.0750
    FEWALD:  cpu time      0.0121: real time      0.0125

 real space projection operators:
  total allocation   :      20738.59 KBytes
  max/ min on nodes  :       1243.84        469.39

    ORTHCH:  cpu time      0.5867: real time      0.5893
    POTLOK:  cpu time      2.8788: real time      2.8887
    EDDIAG:  cpu time    280.7449: real time    282.0156
    CHARGE:  cpu time      0.1745: real time      0.1753
 writing wavefunctions
     LOOP+:  cpu time   5160.1138: real time   5191.4131


--------------------------------------- Ionic step       20  -------------------------------------------




--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1770: real time      0.1779
    SETDIJ:  cpu time      2.6952: real time      2.7059
    TRIAL :  cpu time    359.5037: real time    361.2552
    CORREC:  cpu time    284.9773: real time    286.5701
    CHARGE:  cpu time      0.1675: real time      0.1682
    --------------------------------------------
      LOOP:  cpu time    647.5335: real time    650.8909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4667111E-04  (-0.4835734E-04)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298671 magnetization       2.8715051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.79977016
  -Hartree energ DENC   =    -27092.41014637
  -exchange      EXHF   =      4808.53015874
  -V(xc)+E(xc)   XCENC  =      1971.02033844
  PAW double counting   =    319221.13238402  -318343.52000361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.23014649
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49946633 eV

  energy without entropy =    -2093.49946633  energy(sigma->0) =    -2093.49946633
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.5051: real time      4.5222
    SETDIJ:  cpu time      2.5373: real time      2.9347
    TRIAL :  cpu time    274.1332: real time    275.4329
    CORREC:  cpu time    273.7686: real time    275.0700
    CHARGE:  cpu time      0.1652: real time      0.1659
    --------------------------------------------
      LOOP:  cpu time    555.1346: real time    558.1523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4833074E-04  (-0.9010435E-05)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298766 magnetization       2.8715089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.79977016
  -Hartree energ DENC   =    -27092.42169163
  -exchange      EXHF   =      4808.53013392
  -V(xc)+E(xc)   XCENC  =      1971.02037516
  PAW double counting   =    319221.73969444  -318344.12720631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21876918
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49951466 eV

  energy without entropy =    -2093.49951466  energy(sigma->0) =    -2093.49951466
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1823: real time      0.1831
    SETDIJ:  cpu time      2.7344: real time      2.7446
    TRIAL :  cpu time    364.2243: real time    375.7986
    CORREC:  cpu time    345.1324: real time    358.5044
    CHARGE:  cpu time      1.2848: real time      1.2902
    --------------------------------------------
      LOOP:  cpu time    713.5593: real time    738.5334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9010482E-05  (-0.1893127E-05)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298856 magnetization       2.8715080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.79977016
  -Hartree energ DENC   =    -27092.41977047
  -exchange      EXHF   =      4808.53025130
  -V(xc)+E(xc)   XCENC  =      1971.02039497
  PAW double counting   =    319221.69873925  -318344.08628687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22080079
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49952368 eV

  energy without entropy =    -2093.49952368  energy(sigma->0) =    -2093.49952368
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2760: real time      0.2771
    SETDIJ:  cpu time      2.6896: real time      2.6982
    TRIAL :  cpu time    276.5107: real time    277.6995
    CORREC:  cpu time    277.3613: real time    279.0695
    CHARGE:  cpu time      0.1700: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time    557.0583: real time    559.9671

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1889901E-05  (-0.4952437E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298884 magnetization       2.8715078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.79977016
  -Hartree energ DENC   =    -27092.41685943
  -exchange      EXHF   =      4808.53022676
  -V(xc)+E(xc)   XCENC  =      1971.02036588
  PAW double counting   =    319221.67506322  -318344.06261008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22366084
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49952557 eV

  energy without entropy =    -2093.49952557  energy(sigma->0) =    -2093.49952557
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1828: real time      0.1836
    SETDIJ:  cpu time      2.6796: real time      2.6888
    TRIAL :  cpu time    278.0279: real time    279.2579
    CORREC:  cpu time    279.4330: real time    280.6542
    EDDIAG:  cpu time    275.7242: real time    276.9411
    CHARGE:  cpu time      0.1728: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time    836.2213: real time    839.9112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4945359E-06  (-0.1555793E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298907 magnetization       2.8715076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.79977016
  -Hartree energ DENC   =    -27092.41734055
  -exchange      EXHF   =      4808.53035331
  -V(xc)+E(xc)   XCENC  =      1971.02039607
  PAW double counting   =    319221.70138276  -318344.08890188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22331594
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49952606 eV

  energy without entropy =    -2093.49952606  energy(sigma->0) =    -2093.49952606
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9414


 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  -5.0354       2  -5.2476       3  -4.6997       4  -5.3181       5  -5.3598
       6  -5.3618       7  -5.2085       8  -5.3656       9  -5.3321      10  -5.2383
      11  -5.2824      12  -5.3390      13  -5.3470      14  -4.7273      15  -5.3489
      16  -5.3455      17 -70.7502      18 -70.8657      19 -70.9339      20 -70.8035
      21 -70.9005      22 -70.9070      23 -70.9034      24 -70.9338      25 -70.9015
      26 -70.7006      27 -70.8043      28 -70.9160      29 -70.8034      30 -70.9159
      31 -70.8558      32 -82.1249      33 -82.0205      34 -82.0558      35 -82.0580
      36 -82.1778      37 -82.1281      38 -82.1186      39 -82.0802      40 -81.8728
      41 -82.1350      42 -82.1106      43 -82.1401      44 -81.3987      45 -82.1359
      46 -82.1307      47 -82.1696      48 -81.9127      49 -81.4325      50 -82.1041
      51 -82.1247      52 -82.1560      53 -81.9500      54 -82.1448      55 -82.1405
      56 -82.0489      57 -82.1685      58 -81.9821      59 -82.0957      60 -82.0046
      61 -82.1180      62 -82.0705      63 -82.1626      64 -81.1453      65 -81.6020
      66 -81.7556      67 -81.8027      68 -81.7869      69 -81.7445      70 -81.8293
      71 -81.8024      72 -81.7680      73 -81.7888      74 -81.0915      75 -81.8100
      76 -81.7898      77 -81.7669      78 -81.6451      79 -81.7985      80 -63.3483
      81 -63.5732      82 -63.5659      83 -63.5846      84 -62.2059      85 -63.5663
      86 -63.5315      87 -63.5935      88 -63.5809      89 -63.4622      90 -63.5321
      91 -63.4113      92 -63.5944      93 -63.5653      94 -63.4967      95 -63.4999
      96 -64.0253      97 -64.0631      98 -64.3404      99 -64.3938     100 -64.3952
     101 -64.3115     102 -64.4094     103 -64.4176     104 -64.3403     105 -64.3993
     106 -64.0837     107 -64.3976     108 -64.3280     109 -64.3543     110 -64.3133
     111 -64.4157     112 -63.3670     113 -62.2033     114 -63.4779     115 -63.4519
     116 -63.4989     117 -63.3852     118 -63.4749     119 -63.4992     120 -63.4367
     121 -63.5148     122 -63.3743     123 -63.3873     124 -63.3406     125 -63.4615
     126 -63.3622     127 -63.4971     128 -64.0162     129 -64.1514     130 -64.2686
     131 -64.2315     132 -64.2626     133 -64.2230     134 -64.3157     135 -64.2901
     136 -64.2712     137 -64.2844     138 -63.9283     139 -64.3081     140 -64.2649
     141 -64.2895     142 -63.9228     143 -64.2734     144 -62.0237     145 -63.0981
     146 -63.1731     147 -63.2918     148 -63.2296     149 -63.2200     150 -63.2666
     151 -63.2717     152 -63.2590     153 -63.2432     154 -62.9259     155 -63.2512
     156 -63.2473     157 -63.1582     158 -63.1974     159 -63.2185     160 -64.2099
     161 -64.0131     162 -64.2055     163 -64.2034     164 -64.3115     165 -64.2262
     166 -64.2647     167 -64.2691     168 -64.1223     169 -64.2963     170 -64.1966
     171 -64.2776     172 -63.9662     173 -64.2515     174 -64.2480     175 -64.3188
     176 -63.1973     177 -63.2537     178 -61.9109     179 -63.2644     180 -63.2449
     181 -63.2457     182 -63.1395     183 -63.2510     184 -62.9651     185 -63.1403
     186 -63.2340     187 -63.2659     188 -63.2246     189 -63.1557     190 -63.2623
     191 -63.2044     192 -64.2573     193 -64.3886     194 -64.1956     195 -64.3261
     196 -64.3083     197 -64.3669     198 -64.2932     199 -64.3725     200 -64.3092
     201 -64.0536     202 -64.3632     203 -64.3399     204 -64.3556     205 -63.9968
     206 -64.3787     207 -64.3638     208 -36.5495



 E-fermi :   2.3203     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2954111673

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7819      1.00000
      3     -23.7383      1.00000
      4     -23.6811      1.00000
      5     -23.6706      1.00000
      6     -23.6445      1.00000
      7     -23.5525      1.00000
      8     -23.5018      1.00000
      9     -23.4012      1.00000
     10     -23.3693      1.00000
     11     -23.3398      1.00000
     12     -23.3124      1.00000
     13     -23.2931      1.00000
     14     -23.2599      1.00000
     15     -23.2325      1.00000
     16     -23.2151      1.00000
     17     -23.1045      1.00000
     18     -23.0721      1.00000
     19     -23.0507      1.00000
     20     -23.0371      1.00000
     21     -23.0275      1.00000
     22     -23.0090      1.00000
     23     -23.0004      1.00000
     24     -22.9741      1.00000
     25     -22.9214      1.00000
     26     -22.8887      1.00000
     27     -22.8766      1.00000
     28     -22.8697      1.00000
     29     -22.6588      1.00000
     30     -22.6077      1.00000
     31     -22.5789      1.00000
     32     -22.5184      1.00000
     33     -22.4802      1.00000
     34     -22.4267      1.00000
     35     -22.4090      1.00000
     36     -22.3730      1.00000
     37     -22.3614      1.00000
     38     -22.3303      1.00000
     39     -22.3053      1.00000
     40     -22.2954      1.00000
     41     -22.2832      1.00000
     42     -22.2715      1.00000
     43     -22.2315      1.00000
     44     -22.1957      1.00000
     45     -21.9341      1.00000
     46     -21.9299      1.00000
     47     -21.9294      1.00000
     48     -21.9189      1.00000
     49     -21.9132      1.00000
     50     -21.9117      1.00000
     51     -21.8965      1.00000
     52     -21.8947      1.00000
     53     -21.8929      1.00000
     54     -21.8926      1.00000
     55     -21.8726      1.00000
     56     -21.8706      1.00000
     57     -21.8510      1.00000
     58     -21.8176      1.00000
     59     -21.7750      1.00000
     60     -21.7591      1.00000
     61     -21.7387      1.00000
     62     -21.7258      1.00000
     63     -21.7074      1.00000
     64     -21.6902      1.00000
     65     -21.6301      1.00000
     66     -21.5862      1.00000
     67     -21.5685      1.00000
     68     -21.5602      1.00000
     69     -21.5441      1.00000
     70     -21.4863      1.00000
     71     -21.4712      1.00000
     72     -21.4648      1.00000
     73     -21.4550      1.00000
     74     -21.4422      1.00000
     75     -21.4312      1.00000
     76     -21.4107      1.00000
     77     -21.3843      1.00000
     78     -21.3700      1.00000
     79     -21.3497      1.00000
     80     -21.3060      1.00000
     81     -21.2555      1.00000
     82     -21.2172      1.00000
     83     -21.1930      1.00000
     84     -21.1629      1.00000
     85     -21.1428      1.00000
     86     -21.1388      1.00000
     87     -21.1304      1.00000
     88     -21.1085      1.00000
     89     -21.1042      1.00000
     90     -21.0946      1.00000
     91     -21.0875      1.00000
     92     -21.0767      1.00000
     93     -21.0706      1.00000
     94     -21.0577      1.00000
     95     -21.0493      1.00000
     96     -21.0451      1.00000
     97     -21.0377      1.00000
     98     -21.0262      1.00000
     99     -21.0203      1.00000
    100     -21.0161      1.00000
    101     -21.0078      1.00000
    102     -20.9859      1.00000
    103     -20.9818      1.00000
    104     -20.9802      1.00000
    105     -20.9612      1.00000
    106     -20.9535      1.00000
    107     -20.9356      1.00000
    108     -20.9081      1.00000
    109     -20.8532      1.00000
    110     -20.8476      1.00000
    111     -20.8192      1.00000
    112     -20.8179      1.00000
    113     -20.8035      1.00000
    114     -20.7992      1.00000
    115     -20.7880      1.00000
    116     -20.7408      1.00000
    117     -20.6864      1.00000
    118     -20.6741      1.00000
    119     -20.6430      1.00000
    120     -20.6335      1.00000
    121     -20.6208      1.00000
    122     -20.6197      1.00000
    123     -20.6151      1.00000
    124     -20.6036      1.00000
    125     -20.0034      1.00000
    126     -19.8943      1.00000
    127     -19.7274      1.00000
    128     -19.5791      1.00000
    129     -13.6475      1.00000
    130     -13.6409      1.00000
    131     -13.6380      1.00000
    132     -13.6266      1.00000
    133     -13.6235      1.00000
    134     -13.6223      1.00000
    135     -13.6199      1.00000
    136     -13.6170      1.00000
    137     -13.6131      1.00000
    138     -13.6116      1.00000
    139     -13.6092      1.00000
    140     -13.6030      1.00000
    141     -13.5998      1.00000
    142     -13.5982      1.00000
    143     -13.5928      1.00000
    144     -13.5901      1.00000
    145     -13.5809      1.00000
    146     -13.5745      1.00000
    147     -13.5717      1.00000
    148     -13.5685      1.00000
    149     -13.5652      1.00000
    150     -13.5642      1.00000
    151     -13.5540      1.00000
    152     -13.5497      1.00000
    153     -13.5488      1.00000
    154     -13.5426      1.00000
    155     -13.5354      1.00000
    156     -13.5345      1.00000
    157     -13.5297      1.00000
    158     -13.5277      1.00000
    159     -13.5204      1.00000
    160     -13.4993      1.00000
    161     -13.4960      1.00000
    162     -13.4873      1.00000
    163     -13.4834      1.00000
    164     -13.4656      1.00000
    165     -13.4624      1.00000
    166     -13.4435      1.00000
    167     -13.4142      1.00000
    168     -13.3307      1.00000
    169     -13.3122      1.00000
    170     -13.2193      1.00000
    171     -13.0354      1.00000
    172     -13.0097      1.00000
    173     -12.9883      1.00000
    174     -12.9852      1.00000
    175     -12.9503      1.00000
    176     -12.9044      1.00000
    177     -11.5981      1.00000
    178     -11.4492      1.00000
    179     -11.4223      1.00000
    180     -11.3083      1.00000
    181     -11.0278      1.00000
    182     -10.9176      1.00000
    183     -10.8882      1.00000
    184     -10.8253      1.00000
    185     -10.7846      1.00000
    186     -10.7797      1.00000
    187     -10.7255      1.00000
    188     -10.6891      1.00000
    189     -10.6185      1.00000
    190     -10.5934      1.00000
    191     -10.5797      1.00000
    192     -10.4522      1.00000
    193     -10.2026      1.00000
    194     -10.1370      1.00000
    195     -10.0958      1.00000
    196     -10.0708      1.00000
    197     -10.0079      1.00000
    198      -9.9855      1.00000
    199      -9.9541      1.00000
    200      -9.8978      1.00000
    201      -9.8685      1.00000
    202      -9.8278      1.00000
    203      -9.7771      1.00000
    204      -9.7180      1.00000
    205      -9.2611      1.00000
    206      -9.0906      1.00000
    207      -8.9770      1.00000
    208      -8.9735      1.00000
    209      -8.9416      1.00000
    210      -8.9051      1.00000
    211      -8.8728      1.00000
    212      -8.8368      1.00000
    213      -8.8027      1.00000
    214      -8.7739      1.00000
    215      -8.7247      1.00000
    216      -8.6683      1.00000
    217      -8.5825      1.00000
    218      -8.4866      1.00000
    219      -8.4143      1.00000
    220      -8.3905      1.00000
    221      -8.2252      1.00000
    222      -8.1683      1.00000
    223      -8.1207      1.00000
    224      -8.0660      1.00000
    225      -8.0391      1.00000
    226      -8.0303      1.00000
    227      -8.0128      1.00000
    228      -8.0088      1.00000
    229      -7.9807      1.00000
    230      -7.9609      1.00000
    231      -7.9474      1.00000
    232      -7.9264      1.00000
    233      -7.8888      1.00000
    234      -7.8803      1.00000
    235      -7.8648      1.00000
    236      -7.8539      1.00000
    237      -7.8289      1.00000
    238      -7.8056      1.00000
    239      -7.7679      1.00000
    240      -7.7481      1.00000
    241      -7.7229      1.00000
    242      -7.7127      1.00000
    243      -7.6501      1.00000
    244      -7.6135      1.00000
    245      -7.6039      1.00000
    246      -7.5646      1.00000
    247      -7.5399      1.00000
    248      -7.5070      1.00000
    249      -7.4897      1.00000
    250      -7.4721      1.00000
    251      -7.4539      1.00000
    252      -7.3902      1.00000
    253      -7.3352      1.00000
    254      -7.3083      1.00000
    255      -7.2938      1.00000
    256      -6.9028      1.00000
    257      -6.8975      1.00000
    258      -6.8743      1.00000
    259      -6.8592      1.00000
    260      -6.8487      1.00000
    261      -6.8380      1.00000
    262      -6.8130      1.00000
    263      -6.8022      1.00000
    264      -6.7838      1.00000
    265      -6.7626      1.00000
    266      -6.7119      1.00000
    267      -6.7025      1.00000
    268      -6.6704      1.00000
    269      -6.6628      1.00000
    270      -6.6522      1.00000
    271      -6.6364      1.00000
    272      -6.6103      1.00000
    273      -6.5880      1.00000
    274      -6.5602      1.00000
    275      -6.5140      1.00000
    276      -6.4983      1.00000
    277      -6.4820      1.00000
    278      -6.4620      1.00000
    279      -6.4507      1.00000
    280      -6.4303      1.00000
    281      -6.4153      1.00000
    282      -6.4002      1.00000
    283      -6.3845      1.00000
    284      -6.3519      1.00000
    285      -6.3325      1.00000
    286      -6.3294      1.00000
    287      -6.3105      1.00000
    288      -6.3019      1.00000
    289      -6.2675      1.00000
    290      -6.2311      1.00000
    291      -6.2219      1.00000
    292      -6.2116      1.00000
    293      -6.1955      1.00000
    294      -6.1791      1.00000
    295      -6.1589      1.00000
    296      -6.1460      1.00000
    297      -6.1327      1.00000
    298      -6.0887      1.00000
    299      -6.0732      1.00000
    300      -6.0561      1.00000
    301      -6.0128      1.00000
    302      -5.9472      1.00000
    303      -5.9182      1.00000
    304      -5.9076      1.00000
    305      -5.8481      1.00000
    306      -5.8348      1.00000
    307      -5.7957      1.00000
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    680      10.6859      0.00000
 Fermi energy:         2.3203388368

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7818      1.00000
      3     -23.7382      1.00000
      4     -23.6808      1.00000
      5     -23.6706      1.00000
      6     -23.6444      1.00000
      7     -23.5519      1.00000
      8     -23.5011      1.00000
      9     -23.4012      1.00000
     10     -23.3692      1.00000
     11     -23.3398      1.00000
     12     -23.3122      1.00000
     13     -23.2926      1.00000
     14     -23.2596      1.00000
     15     -23.2320      1.00000
     16     -23.2138      1.00000
     17     -23.1045      1.00000
     18     -23.0721      1.00000
     19     -23.0507      1.00000
     20     -23.0370      1.00000
     21     -23.0273      1.00000
     22     -23.0079      1.00000
     23     -23.0002      1.00000
     24     -22.9739      1.00000
     25     -22.9202      1.00000
     26     -22.8877      1.00000
     27     -22.8746      1.00000
     28     -22.8672      1.00000
     29     -22.6587      1.00000
     30     -22.6071      1.00000
     31     -22.5787      1.00000
     32     -22.5175      1.00000
     33     -22.4801      1.00000
     34     -22.4265      1.00000
     35     -22.4089      1.00000
     36     -22.3729      1.00000
     37     -22.3612      1.00000
     38     -22.3296      1.00000
     39     -22.3047      1.00000
     40     -22.2944      1.00000
     41     -22.2811      1.00000
     42     -22.2700      1.00000
     43     -22.2297      1.00000
     44     -22.1934      1.00000
     45     -21.9341      1.00000
     46     -21.9299      1.00000
     47     -21.9294      1.00000
     48     -21.9189      1.00000
     49     -21.9132      1.00000
     50     -21.9117      1.00000
     51     -21.8965      1.00000
     52     -21.8947      1.00000
     53     -21.8929      1.00000
     54     -21.8926      1.00000
     55     -21.8726      1.00000
     56     -21.8706      1.00000
     57     -21.8510      1.00000
     58     -21.8175      1.00000
     59     -21.7746      1.00000
     60     -21.7583      1.00000
     61     -21.7379      1.00000
     62     -21.7249      1.00000
     63     -21.7063      1.00000
     64     -21.6895      1.00000
     65     -21.6288      1.00000
     66     -21.5860      1.00000
     67     -21.5683      1.00000
     68     -21.5600      1.00000
     69     -21.5439      1.00000
     70     -21.4860      1.00000
     71     -21.4711      1.00000
     72     -21.4648      1.00000
     73     -21.4549      1.00000
     74     -21.4421      1.00000
     75     -21.4311      1.00000
     76     -21.4106      1.00000
     77     -21.3842      1.00000
     78     -21.3697      1.00000
     79     -21.3495      1.00000
     80     -21.3057      1.00000
     81     -21.2553      1.00000
     82     -21.2172      1.00000
     83     -21.1929      1.00000
     84     -21.1628      1.00000
     85     -21.1427      1.00000
     86     -21.1388      1.00000
     87     -21.1303      1.00000
     88     -21.1084      1.00000
     89     -21.1041      1.00000
     90     -21.0943      1.00000
     91     -21.0875      1.00000
     92     -21.0765      1.00000
     93     -21.0705      1.00000
     94     -21.0577      1.00000
     95     -21.0492      1.00000
     96     -21.0450      1.00000
     97     -21.0376      1.00000
     98     -21.0261      1.00000
     99     -21.0202      1.00000
    100     -21.0161      1.00000
    101     -21.0076      1.00000
    102     -20.9859      1.00000
    103     -20.9818      1.00000
    104     -20.9799      1.00000
    105     -20.9606      1.00000
    106     -20.9533      1.00000
    107     -20.9351      1.00000
    108     -20.9078      1.00000
    109     -20.8532      1.00000
    110     -20.8475      1.00000
    111     -20.8190      1.00000
    112     -20.8178      1.00000
    113     -20.8033      1.00000
    114     -20.7990      1.00000
    115     -20.7880      1.00000
    116     -20.7372      1.00000
    117     -20.6864      1.00000
    118     -20.6741      1.00000
    119     -20.6430      1.00000
    120     -20.6335      1.00000
    121     -20.6208      1.00000
    122     -20.6190      1.00000
    123     -20.6150      1.00000
    124     -20.5988      1.00000
    125     -19.9001      1.00000
    126     -19.7863      1.00000
    127     -19.6177      1.00000
    128     -19.4660      1.00000
    129     -13.6475      1.00000
    130     -13.6409      1.00000
    131     -13.6380      1.00000
    132     -13.6266      1.00000
    133     -13.6235      1.00000
    134     -13.6223      1.00000
    135     -13.6199      1.00000
    136     -13.6170      1.00000
    137     -13.6131      1.00000
    138     -13.6116      1.00000
    139     -13.6092      1.00000
    140     -13.6030      1.00000
    141     -13.5998      1.00000
    142     -13.5982      1.00000
    143     -13.5928      1.00000
    144     -13.5901      1.00000
    145     -13.5809      1.00000
    146     -13.5745      1.00000
    147     -13.5717      1.00000
    148     -13.5685      1.00000
    149     -13.5652      1.00000
    150     -13.5642      1.00000
    151     -13.5540      1.00000
    152     -13.5497      1.00000
    153     -13.5488      1.00000
    154     -13.5426      1.00000
    155     -13.5354      1.00000
    156     -13.5345      1.00000
    157     -13.5297      1.00000
    158     -13.5277      1.00000
    159     -13.5204      1.00000
    160     -13.4992      1.00000
    161     -13.4960      1.00000
    162     -13.4873      1.00000
    163     -13.4834      1.00000
    164     -13.4656      1.00000
    165     -13.4624      1.00000
    166     -13.4435      1.00000
    167     -13.4141      1.00000
    168     -13.3303      1.00000
    169     -13.3119      1.00000
    170     -13.2181      1.00000
    171     -13.0355      1.00000
    172     -13.0097      1.00000
    173     -12.9882      1.00000
    174     -12.9852      1.00000
    175     -12.9503      1.00000
    176     -12.9043      1.00000
    177     -11.5978      1.00000
    178     -11.4484      1.00000
    179     -11.4218      1.00000
    180     -11.3070      1.00000
    181     -11.0277      1.00000
    182     -10.9165      1.00000
    183     -10.8881      1.00000
    184     -10.8249      1.00000
    185     -10.7845      1.00000
    186     -10.7784      1.00000
    187     -10.7241      1.00000
    188     -10.6884      1.00000
    189     -10.6168      1.00000
    190     -10.5915      1.00000
    191     -10.5781      1.00000
    192     -10.4496      1.00000
    193     -10.2024      1.00000
    194     -10.1351      1.00000
    195     -10.0953      1.00000
    196     -10.0678      1.00000
    197     -10.0078      1.00000
    198      -9.9832      1.00000
    199      -9.9516      1.00000
    200      -9.8977      1.00000
    201      -9.8644      1.00000
    202      -9.8275      1.00000
    203      -9.7735      1.00000
    204      -9.7147      1.00000
    205      -9.2600      1.00000
    206      -9.0896      1.00000
    207      -8.9769      1.00000
    208      -8.9731      1.00000
    209      -8.9412      1.00000
    210      -8.9050      1.00000
    211      -8.8720      1.00000
    212      -8.8329      1.00000
    213      -8.8013      1.00000
    214      -8.7713      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.080
  0.182   2.592  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.080  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.055   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.894
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.558   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.698   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.731   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.263
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.750   0.000   5.306
  138        1.555   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.285
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.294
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001  -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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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        0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.632   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    517.9593: real time    520.2185
    FORNL :  cpu time      0.8145: real time      0.8184
    STRESS:  cpu time      2.4662: real time      2.4771
    FORCOR:  cpu time      0.1946: real time      0.1953
    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  -14574.65212-13305.38419-14593.42537   298.52505  -194.49997   907.32255
  Hartree  8665.86944  9790.38118  8636.16774   186.65017  -162.89631   714.20565
  E(xc)   -3265.50733 -3261.20124 -3264.09480    -1.15396    -0.13414     0.29102
  Local   -9926.89234-12301.27565 -9852.83335  -484.11874   363.62452 -1618.13534
  n-local  -524.27944  -580.50239  -546.45921    15.00343     0.99877    -2.25656
  augment   648.52054   655.88211   648.77888    -3.30463     0.35085    -1.09352
  Kinetic 19640.40507 19656.61812 19643.71624    -6.92297     3.33287    -1.88695
  Fock    -3096.99553 -3093.44425 -3094.36643    -1.13278    -1.44663     1.21447
  -------------------------------------------------------------------------------------
  Total     -36.31133   -41.70593   -25.29592     3.54556     9.32998    -0.33868
  in kB     -19.19565   -22.04746   -13.37245     1.87433     4.93221    -0.17904
  external pressure =      -18.21 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
 -----------------------------------------------------------------------------------------------
   0.116E+01 -.446E+02 0.292E+02   -.143E+01 0.429E+02 -.289E+02   0.204E+00 0.123E+01 -.210E+00
   -.364E+01 -.748E+01 0.956E+01   0.328E+01 0.706E+01 -.950E+01   0.272E+00 0.312E+00 -.444E-01
   -.295E+02 0.479E+02 0.330E+02   0.282E+02 -.463E+02 -.323E+02   0.956E+00 -.117E+01 -.505E+00
   0.116E+01 -.113E+02 0.298E+02   -.145E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.798E+01 -.750E+01 0.341E+02   -.819E+01 0.720E+01 -.335E+02   0.159E+00 0.218E+00 -.433E+00
   0.967E+01 -.279E+01 0.210E+02   -.997E+01 0.247E+01 -.206E+02   0.222E+00 0.232E+00 -.292E+00
   0.187E+02 0.329E+01 0.225E+02   -.189E+02 -.333E+01 -.221E+02   0.144E+00 0.284E-01 -.302E+00
   0.833E+01 -.710E+01 0.298E+02   -.861E+01 0.681E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.684E+01 -.486E+01 -.216E+02   -.634E+01 0.487E+01 0.212E+02   -.364E+00 -.884E-02 0.306E+00
   0.794E+01 0.114E+02 -.311E+02   -.754E+01 -.111E+02 0.304E+02   -.287E+00 -.209E+00 0.527E+00
   -.837E+01 0.210E+02 -.187E+02   0.855E+01 -.204E+02 0.184E+02   -.134E+00 -.439E+00 0.249E+00
   -.422E+00 0.673E+01 -.274E+02   0.770E+00 -.642E+01 0.268E+02   -.257E+00 -.228E+00 0.430E+00
   -.187E+02 -.688E+01 -.168E+02   0.188E+02 0.699E+01 0.166E+02   -.755E-01 -.784E-01 0.176E+00
   -.249E+02 0.205E+02 -.788E+02   0.244E+02 -.197E+02 0.767E+02   0.371E+00 -.556E+00 0.151E+01
   -.265E+01 0.120E+02 -.280E+02   0.295E+01 -.116E+02 0.276E+02   -.216E+00 -.302E+00 0.316E+00
   -.812E+01 -.267E+01 -.252E+02   0.837E+01 0.283E+01 0.246E+02   -.180E+00 -.116E+00 0.421E+00
   -.181E+02 -.742E+00 -.588E+01   0.170E+02 0.108E+01 0.513E+01   0.124E+01 -.343E+00 0.780E+00
   -.135E+02 -.774E+01 -.589E+01   0.128E+02 0.706E+01 0.484E+01   0.721E+00 0.744E+00 0.110E+01
   -.127E+02 -.770E+01 -.675E+01   0.119E+02 0.694E+01 0.606E+01   0.854E+00 0.822E+00 0.717E+00
   -.764E+01 -.884E+01 -.388E+01   0.760E+01 0.797E+01 0.336E+01   0.368E-01 0.942E+00 0.536E+00
   -.983E+01 -.681E+01 -.849E+01   0.919E+01 0.627E+01 0.754E+01   0.675E+00 0.595E+00 0.998E+00
   -.102E+02 -.560E+01 -.411E+01   0.943E+01 0.488E+01 0.333E+01   0.767E+00 0.792E+00 0.808E+00
   -.120E+02 -.587E+01 -.430E+01   0.112E+02 0.520E+01 0.362E+01   0.864E+00 0.724E+00 0.704E+00
   0.128E+02 0.841E+01 0.576E+01   -.120E+02 -.768E+01 -.484E+01   -.784E+00 -.792E+00 -.953E+00
   0.128E+02 0.478E+01 0.638E+01   -.120E+02 -.418E+01 -.568E+01   -.822E+00 -.645E+00 -.726E+00
   0.121E+02 0.451E+01 0.621E+01   -.113E+02 -.403E+01 -.536E+01   -.864E+00 -.532E+00 -.873E+00
   0.128E+02 0.924E+01 0.547E+01   -.119E+02 -.839E+01 -.475E+01   -.871E+00 -.919E+00 -.741E+00
   0.121E+02 0.835E+01 0.357E+01   -.113E+02 -.768E+01 -.292E+01   -.914E+00 -.727E+00 -.664E+00
   0.105E+02 0.277E+01 0.436E+01   -.970E+01 -.221E+01 -.364E+01   -.860E+00 -.620E+00 -.749E+00
   0.141E+02 0.633E+01 0.655E+01   -.132E+02 -.570E+01 -.575E+01   -.991E+00 -.696E+00 -.833E+00
   0.130E+02 0.765E+01 0.337E+01   -.122E+02 -.711E+01 -.278E+01   -.869E+00 -.583E+00 -.608E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.143E+02 0.204E+02   -.200E+01 0.155E+00 0.138E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.201E+01 0.227E+00 0.304E+00
   -.223E+02 -.123E+02 -.143E+02   0.241E+02 0.127E+02 0.143E+02   -.170E+01 -.444E+00 0.449E-01
   -.218E+02 -.798E+01 -.231E+02   0.241E+02 0.817E+01 0.225E+02   -.227E+01 -.174E+00 0.612E+00
   -.189E+02 -.998E+01 -.184E+02   0.210E+02 0.102E+02 0.176E+02   -.206E+01 -.235E+00 0.734E+00
   -.151E+02 -.139E+02 -.161E+02   0.173E+02 0.141E+02 0.155E+02   -.213E+01 -.184E+00 0.616E+00
   -.171E+02 -.137E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.438E+00 0.555E+00
   -.156E+02 -.109E+02 -.169E+02   0.178E+02 0.113E+02 0.163E+02   -.216E+01 -.378E+00 0.611E+00
   0.192E+02 0.906E+01 0.202E+02   -.214E+02 -.984E+01 -.196E+02   0.211E+01 0.776E+00 -.587E+00
   0.222E+02 0.125E+02 0.196E+02   -.242E+02 -.128E+02 -.184E+02   0.190E+01 0.258E+00 -.114E+01
   0.173E+02 0.153E+02 0.197E+02   -.194E+02 -.152E+02 -.192E+02   0.202E+01 -.514E-01 -.447E+00
   0.200E+02 0.132E+02 0.172E+02   -.219E+02 -.135E+02 -.168E+02   0.193E+01 0.269E+00 -.411E+00
   0.424E+00 0.389E+01 0.216E+02   -.640E+01 -.674E+01 -.200E+02   0.587E+01 0.283E+01 -.158E+01
   0.192E+02 0.103E+02 0.167E+02   -.212E+02 -.106E+02 -.163E+02   0.201E+01 0.285E+00 -.485E+00
   0.207E+02 0.120E+02 0.203E+02   -.229E+02 -.122E+02 -.196E+02   0.217E+01 0.268E+00 -.617E+00
   0.184E+02 0.120E+02 0.172E+02   -.205E+02 -.124E+02 -.166E+02   0.205E+01 0.338E+00 -.593E+00
   -.704E+01 0.221E+01 -.222E+02   0.973E+01 -.327E+01 0.207E+02   -.265E+01 0.105E+01 0.148E+01
   0.616E+01 0.329E+01 -.331E+02   0.517E+00 -.418E+01 0.290E+02   -.658E+01 0.892E+00 0.408E+01
   -.108E+02 0.122E+02 -.239E+02   0.130E+02 -.119E+02 0.217E+02   -.223E+01 -.282E+00 0.225E+01
   -.121E+02 0.668E+01 -.265E+02   0.143E+02 -.651E+01 0.238E+02   -.218E+01 -.174E+00 0.265E+01
   -.844E+01 0.746E+01 -.255E+02   0.106E+02 -.744E+01 0.228E+02   -.210E+01 -.269E-01 0.259E+01
   -.139E+02 0.736E+01 -.300E+02   0.148E+02 -.763E+01 0.264E+02   -.857E+00 0.262E+00 0.353E+01
   -.542E+01 0.115E+02 -.243E+02   0.780E+01 -.113E+02 0.215E+02   -.233E+01 -.241E+00 0.269E+01
   -.575E+01 0.110E+02 -.241E+02   0.796E+01 -.106E+02 0.215E+02   -.218E+01 -.368E+00 0.253E+01
   0.111E+02 -.132E+02 0.271E+02   -.133E+02 0.128E+02 -.247E+02   0.212E+01 0.410E+00 -.237E+01
   0.104E+02 -.848E+01 0.210E+02   -.127E+02 0.843E+01 -.186E+02   0.223E+01 0.544E-01 -.237E+01
   0.516E+01 -.440E+01 0.238E+02   -.756E+01 0.450E+01 -.216E+02   0.237E+01 -.888E-01 -.219E+01
   0.578E+01 -.113E+02 0.262E+02   -.849E+01 0.110E+02 -.235E+02   0.267E+01 0.306E+00 -.261E+01
   0.365E+01 -.154E+02 0.254E+02   -.617E+01 0.145E+02 -.229E+02   0.249E+01 0.900E+00 -.244E+01
   0.679E+01 -.643E+01 0.263E+02   -.915E+01 0.630E+01 -.237E+02   0.233E+01 0.130E+00 -.256E+01
   0.119E+02 -.689E+01 0.275E+02   -.141E+02 0.685E+01 -.246E+02   0.221E+01 0.363E-01 -.281E+01
   0.825E+01 -.106E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.213E+01 0.125E+00 -.269E+01
   0.332E+01 -.142E+02 0.853E+01   -.646E+01 0.138E+02 -.224E+01   0.309E+01 0.331E+00 -.620E+01
   -.554E+01 -.715E+01 -.123E+02   0.235E+01 0.584E+01 0.148E+02   0.315E+01 0.128E+01 -.243E+01
   -.431E+00 -.138E+02 -.158E+02   -.271E+01 0.120E+02 0.179E+02   0.309E+01 0.180E+01 -.202E+01
   0.131E+01 -.194E+02 -.135E+02   -.430E+01 0.172E+02 0.152E+02   0.294E+01 0.223E+01 -.165E+01
   0.173E+01 -.215E+02 -.114E+02   -.487E+01 0.194E+02 0.133E+02   0.309E+01 0.205E+01 -.186E+01
   0.546E+01 -.160E+02 -.129E+02   -.868E+01 0.141E+02 0.148E+02   0.317E+01 0.188E+01 -.183E+01
   0.246E+01 -.132E+02 -.107E+02   -.581E+01 0.112E+02 0.128E+02   0.330E+01 0.195E+01 -.206E+01
   0.107E+01 -.177E+02 -.108E+02   -.454E+01 0.157E+02 0.128E+02   0.342E+01 0.191E+01 -.193E+01
   -.117E+01 0.142E+02 0.159E+02   0.450E+01 -.123E+02 -.175E+02   -.328E+01 -.184E+01 0.163E+01
   -.454E+00 0.155E+02 0.992E+01   0.356E+01 -.135E+02 -.118E+02   -.305E+01 -.199E+01 0.187E+01
   0.145E+02 0.210E+02 0.202E+02   -.694E+01 -.185E+02 -.208E+02   -.743E+01 -.250E+01 0.608E+00
   -.144E+01 0.159E+02 0.102E+02   0.472E+01 -.143E+02 -.123E+02   -.322E+01 -.153E+01 0.205E+01
   0.431E+00 0.158E+02 0.137E+02   0.284E+01 -.139E+02 -.157E+02   -.322E+01 -.186E+01 0.193E+01
   -.266E+01 0.186E+02 0.816E+01   0.597E+01 -.167E+02 -.106E+02   -.326E+01 -.183E+01 0.236E+01
   -.267E+01 0.264E+02 0.147E+02   0.513E+01 -.237E+02 -.160E+02   -.241E+01 -.272E+01 0.126E+01
   -.484E-01 0.157E+02 0.147E+02   0.322E+01 -.136E+02 -.167E+02   -.312E+01 -.211E+01 0.195E+01
   0.675E+02 0.637E+02 -.160E+02   -.794E+02 -.768E+02 0.224E+02   0.964E+01 0.106E+02 -.518E+01
   0.673E+02 0.652E+02 -.234E+02   -.797E+02 -.783E+02 0.298E+02   0.100E+02 0.107E+02 -.519E+01
   0.658E+02 0.690E+02 -.168E+02   -.784E+02 -.819E+02 0.235E+02   0.101E+02 0.105E+02 -.542E+01
   0.654E+02 0.680E+02 -.202E+02   -.779E+02 -.806E+02 0.269E+02   0.102E+02 0.102E+02 -.548E+01
   0.477E+01 0.892E+02 -.282E+02   -.265E+02 -.105E+03 0.342E+02   0.177E+02 0.128E+02 -.482E+01
   0.595E+02 0.639E+02 -.238E+02   -.721E+02 -.771E+02 0.309E+02   0.101E+02 0.107E+02 -.569E+01
   0.640E+02 0.647E+02 -.175E+02   -.769E+02 -.774E+02 0.243E+02   0.104E+02 0.104E+02 -.553E+01
   0.629E+02 0.653E+02 -.230E+02   -.757E+02 -.782E+02 0.293E+02   0.103E+02 0.105E+02 -.516E+01
   -.668E+02 -.650E+02 0.147E+02   0.796E+02 0.778E+02 -.213E+02   -.104E+02 -.104E+02 0.533E+01
   -.678E+02 -.715E+02 0.174E+02   0.804E+02 0.833E+02 -.238E+02   -.102E+02 -.962E+01 0.515E+01
   -.684E+02 -.625E+02 0.199E+02   0.809E+02 0.745E+02 -.262E+02   -.101E+02 -.971E+01 0.509E+01
   -.719E+02 -.483E+02 0.825E+01   0.847E+02 0.603E+02 -.145E+02   -.104E+02 -.975E+01 0.509E+01
   -.635E+02 -.617E+02 0.209E+02   0.762E+02 0.744E+02 -.275E+02   -.102E+02 -.104E+02 0.533E+01
   -.591E+02 -.722E+02 0.242E+02   0.713E+02 0.862E+02 -.308E+02   -.992E+01 -.113E+02 0.542E+01
   -.602E+02 -.714E+02 0.268E+02   0.735E+02 0.846E+02 -.341E+02   -.107E+02 -.107E+02 0.587E+01
   -.586E+02 -.628E+02 0.216E+02   0.714E+02 0.757E+02 -.283E+02   -.103E+02 -.105E+02 0.542E+01
   -.356E+02 -.513E+02 -.741E+02   0.438E+02 0.563E+02 0.899E+02   -.660E+01 -.407E+01 -.128E+02
   -.651E+01 -.462E+02 -.104E+03   0.788E+01 0.561E+02 0.121E+03   -.112E+01 -.804E+01 -.143E+02
   -.359E+02 -.407E+02 -.908E+02   0.432E+02 0.488E+02 0.107E+03   -.592E+01 -.649E+01 -.132E+02
   -.300E+02 -.541E+02 -.899E+02   0.364E+02 0.627E+02 0.106E+03   -.527E+01 -.698E+01 -.133E+02
   -.301E+02 -.525E+02 -.867E+02   0.373E+02 0.605E+02 0.103E+03   -.585E+01 -.649E+01 -.132E+02
   -.294E+02 -.428E+02 -.904E+02   0.370E+02 0.505E+02 0.107E+03   -.619E+01 -.629E+01 -.130E+02
   -.237E+02 -.405E+02 -.838E+02   0.307E+02 0.485E+02 0.997E+02   -.564E+01 -.642E+01 -.129E+02
   -.304E+02 -.459E+02 -.844E+02   0.381E+02 0.536E+02 0.100E+03   -.626E+01 -.624E+01 -.127E+02
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 -----------------------------------------------------------------------------------------------
   0.383E+01 -.899E+00 0.101E+02   0.104E-11 -.426E-12 0.717E-12   -.377E+01 0.105E+01 -.921E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58283      2.55443      4.98844        -0.000429     -0.000928     -0.000035
      1.61246     -1.00618     11.86002        -0.000786      0.000443      0.000713
      1.73559     10.31040      4.94717         0.003338     -0.001737     -0.001498
     -0.18961      6.50410     11.88834        -0.001644      0.000433      0.000710
     10.92715      2.63246      4.98475        -0.000185     -0.000150     -0.000072
      8.94437     -1.00825     11.83927        -0.000635     -0.001050     -0.000582
      9.20573     10.17928      4.97520         0.000443     -0.001695      0.000152
      7.14913      6.51010     11.84884        -0.000543     -0.000358     -0.000495
     -0.00742      1.19872      1.91456        -0.000983      0.000400     -0.000231
     -1.96857     -2.42369      8.76374         0.003211      0.001116     -0.000836
     -1.87035      8.75787      1.90679        -0.000229      0.000564      0.000505
     -3.84790      5.09343      8.78205         0.000832      0.000898     -0.000909
      7.17902      1.16965      1.96811        -0.001512     -0.001328      0.001224
      5.27063     -2.36923      8.64974         0.000053      0.000023     -0.000958
      5.45770      8.74577      1.91069        -0.000348     -0.000363     -0.000708
      3.45509      5.07100      8.77201        -0.000358      0.000194      0.000157
      1.86713     -5.26428     12.33404         0.000126      0.000605      0.000731
      2.02812      5.95116      5.47546         0.000220      0.000677     -0.000209
      0.05142      2.30329     12.33807        -0.000414      0.000972      0.000373
     11.23450     -1.60935      5.45956         0.000950     -0.001539     -0.001774
      9.16861     -5.24016     12.33142        -0.001002     -0.000605      0.001139
      9.35889      5.93347      5.45953         0.000298     -0.000591     -0.000192
      7.38197      2.27899     12.34610         0.000006     -0.001556      0.000477
     -0.29614      5.45260      1.41835         0.000234      0.001305      0.000033
     -2.27663      1.82510      8.29033        -0.000225      0.000949      0.000221
     -2.12415     12.94578      1.40323        -0.001066     -0.000035     -0.000371
     -4.09702      9.27214      8.30427        -0.000081     -0.000245      0.000253
      7.01358      5.44044      1.43046        -0.001102     -0.000112      0.001533
      5.03287      1.78091      8.31364         0.000187     -0.000050      0.000290
      5.23229     12.95853      1.42121        -0.000408     -0.001005     -0.000293
      3.21782      9.34841      8.27706        -0.000071     -0.000246     -0.000909
      3.82515      5.41361      1.15004        -0.000992      0.000057      0.000515
      1.82403      1.75886      8.09140        -0.000276      0.002606     -0.000623
      2.01780     12.91810      1.19286        -0.000872      0.000003      0.001152
      0.00747      9.31371      8.00947         0.002097      0.001844      0.001879
     11.15743      5.38928      1.17266        -0.000503     -0.000364      0.000144
      9.19596      1.74255      8.06434        -0.002889     -0.001885      0.000305
      9.34790     12.92158      1.15122        -0.001348      0.000406     -0.000383
      7.36318      9.24170      8.06471        -0.000007     -0.001450      0.000425
     -0.23079     -1.52182      5.71426         0.002195      0.002810      0.000565
     -2.28692     -5.15905     12.54344        -0.000660      0.000483     -0.000562
     -2.10245      5.97878      5.70580         0.002279      0.003052     -0.001265
     -4.07249      2.34222     12.58127         0.003351     -0.000463      0.001026
      7.13439     -1.56429      5.72877         0.004966      0.000486     -0.001466
      5.04681     -5.19700     12.60486        -0.000411      0.000310      0.000536
      5.22045      5.99053      5.71935         0.000247     -0.000711      0.001347
      3.24672      2.34177     12.58316        -0.000291      0.001861      0.001789
      3.76755      2.44905      1.01817        -0.001699      0.002110      0.000576
      1.76268     -1.20541      8.07505        -0.000504      0.001435      0.000282
      1.97723      9.93728      1.07730        -0.000865      0.001690      0.002613
     -0.03527      6.32168      7.95888        -0.000477      0.001930     -0.000840
     11.10670      2.40085      1.08340        -0.000739     -0.000662     -0.000350
      9.23307     -1.24108      7.97300         0.003214     -0.001345     -0.000929
      9.29577      9.93229      1.07276         0.002226     -0.000153     -0.003779
      7.31378      6.26532      7.95703         0.001207     -0.002292      0.000596
     -0.22610      1.45890      5.81182        -0.001834      0.002487      0.002212
     -2.22721     -2.18351     12.66433        -0.000478      0.000908     -0.000012
     -2.07956      8.95885      5.78037        -0.002351      0.001432      0.000580
     -4.02653      5.30857     12.69308        -0.000847     -0.000336      0.000729
      7.08857      1.43369      5.82690        -0.000896     -0.002398      0.002003
      5.09775     -2.20923     12.69547        -0.000550     -0.005025      0.003920
      5.28682      8.97923      5.80372         0.000711     -0.000781      0.000146
      3.28643      5.32945     12.66586        -0.001654     -0.000192     -0.001193
      3.60674     -0.16188      2.70841        -0.000691     -0.000224     -0.000366
      1.60254     -3.84268      9.63153        -0.001003     -0.000104      0.001388
      1.83235      7.32693      2.73977        -0.001849      0.002576      0.002571
     -0.15410      3.71521      9.62471        -0.000635      0.000142      0.001260
     10.96139     -0.20691      2.74731        -0.000741     -0.000918     -0.000436
      8.98118     -3.85160      9.62179        -0.000488     -0.001769      0.000584
      9.15541      7.31613      2.74138         0.001529     -0.002351     -0.001233
      7.16838      3.65039      9.62522         0.000484     -0.001119      0.001745
     -0.09260      4.06674      4.14344         0.000568      0.001802     -0.000755
     -2.08005      0.43115     11.00580         0.000648      0.000156     -0.000368
     -1.90829     11.52828      4.09693         0.003842      0.001594     -0.000122
     -3.88253      7.91828     11.02186        -0.000318      0.000111      0.000176
      7.21512      4.05679      4.15496        -0.000459     -0.000978      0.001153
      5.25301      0.40394     11.03528        -0.001519     -0.000568      0.000465
      5.53819     11.58058      4.12174         0.001948     -0.001260     -0.001318
      3.43672      7.93764     10.99829        -0.001419      0.000233     -0.000532
     -1.75420     -1.98311      5.83757         0.001458     -0.000778     -0.003143
     -3.80707     -5.62084     12.68253        -0.000374     -0.000425     -0.000965
     -3.62872      5.53281      5.84421        -0.000340      0.001244     -0.001961
     -5.59893      1.90302     12.72450         0.000301     -0.001870     -0.000414
      5.70127     -2.16266      5.92298         0.000522     -0.000862      0.000547
      3.52649     -5.66202     12.74192        -0.000654     -0.000303      0.000093
      3.69293      5.55985      5.86723        -0.000369      0.000341      0.001740
      1.71872      1.90237     12.71193        -0.000721      0.001747      0.000092
      5.35490      5.85126      1.02572        -0.000433      0.001089     -0.000045
      3.36148      2.16280      7.95829         0.000653      0.001705     -0.000041
      3.55546     13.33514      1.05831        -0.000189     -0.000105      0.001638
      1.54595      9.71772      7.89820        -0.000686      0.001097     -0.001010
     12.68358      5.83335      1.03716        -0.000982      0.000459     -0.000432
     10.70747      2.23867      7.91529         0.000504      0.000704      0.000638
     10.86824     13.37198      0.99128        -0.000755      0.000004      0.000208
      8.89050      9.67339      7.92692         0.000235      0.000464      0.000514
      3.90551      1.37726      2.20110        -0.000411     -0.000204      0.001608
      1.71182     -2.23830      9.33671        -0.000313      0.001191      0.000017
      2.10025      8.88906      2.30931         0.000524      0.001928     -0.002259
      0.08058      5.29321      9.21693        -0.001485      0.000891     -0.000729
     11.22751      1.36355      2.32881        -0.000998     -0.000127      0.000998
      9.31587     -2.29376      9.21205         0.001847     -0.002303     -0.000515
      9.41138      8.88263      2.30834        -0.000180      0.000104     -0.000323
      7.44902      5.21161      9.18720         0.000941     -0.001820      0.000534
     -0.33982      2.49872      4.56553        -0.000214      0.000783     -0.000293
     -2.35098     -1.13287     11.43211         0.000570      0.000657      0.000015
     -2.30580      9.97277      4.53494         0.000210      0.003663      0.001853
     -4.17334      6.36345     11.46574        -0.001134      0.000373      0.000813
      6.97294      2.49165      4.59132         0.000718     -0.000948      0.000553
      4.96946     -1.15578     11.46708        -0.002186      0.001258     -0.000616
      5.21426     10.02542      4.56209         0.000633     -0.002270     -0.000975
      3.17101      6.36600     11.41769        -0.000158      0.000611      0.000515
      5.02798      2.39761      0.06184        -0.000907     -0.000596     -0.000528
      3.10746     -1.32858      7.29767        -0.001748      0.000291     -0.001624
      3.23982      9.86658      0.11571         0.000397      0.000453      0.000865
      1.22842      6.22645      7.00239         0.000169      0.000278      0.000020
     12.36093      2.31503      0.11371         0.000708     -0.002060      0.001026
     10.49839     -1.34315      7.01874         0.000964     -0.001907     -0.000682
     10.55255      9.84229      0.11051         0.000695     -0.001932      0.000621
      8.56795      6.19648      6.98807         0.001710     -0.002265      0.000857
     -1.50001      1.55159      6.75735        -0.000743      0.002391      0.000188
     -3.47526     -2.10984     13.64276         0.000349      0.001612      0.000582
     -3.31492      8.99375      6.77894        -0.000225      0.000159      0.000852
     -5.29516      5.34192     13.63960        -0.001079     -0.001275      0.000539
      5.83586      1.54258      6.79194         0.000730     -0.001812      0.000242
      3.84920     -2.12856     13.66987         0.000347     -0.001224      0.002159
      4.02406      9.06837      6.75770        -0.000345     -0.000094     -0.000964
      2.02546      5.41703     13.62566        -0.001212      0.000488     -0.000563
      4.85530     -1.05832      2.12156        -0.000431      0.000424      0.000449
      2.84395     -4.63949      8.92818         0.000202      0.001321      0.000236
      3.05751      6.46439      2.09454         0.000666     -0.001751     -0.001384
      1.09232      2.88091      8.99389         0.000345      0.001781      0.001501
     12.18653     -1.07038      2.10733        -0.000746     -0.000446     -0.000719
     10.19746     -4.75846      9.02471        -0.002161     -0.004323      0.002533
     10.38121      6.44130      2.11311        -0.000475     -0.000642      0.000223
      8.39375      2.76224      9.01813        -0.000019     -0.003513      0.001566
     -1.33499      4.91997      4.76666         0.001286      0.003564     -0.001564
     -3.31556      1.29111     11.62885         0.000066      0.000176     -0.002348
     -3.06602     12.47354      4.76807         0.008876      0.005510      0.002768
     -5.10159      8.82628     11.61202         0.000546      0.001224     -0.000877
      5.99027      4.93449      4.77882        -0.001071     -0.000962     -0.000852
      4.02848      1.29134     11.64922        -0.000655     -0.000220      0.000393
      7.99974     -2.49288      4.73193         0.003257      0.000008     -0.000616
      2.21828      8.80169     11.64869        -0.000190      0.001040     -0.001227
      3.63798     -0.05304      4.27526        -0.001325     -0.000185     -0.001177
      1.74892     -3.95063     11.21754        -0.000229      0.000413      0.000251
      1.92164      7.26476      4.33399         0.000968      0.000128     -0.000091
     -0.07364      3.64495     11.22404        -0.001068      0.001646      0.000066
     11.05630     -0.27102      4.34433        -0.000721     -0.000932     -0.000440
      9.03350     -3.89974     11.22343        -0.002892     -0.000373      0.000817
      9.24871      7.26711      4.33856        -0.000833      0.001286     -0.001115
      7.25086      3.61003     11.22409         0.000745     -0.000860      0.002142
     -0.17285      4.12311      2.54397         0.000423      0.000704     -0.000663
     -2.15693      0.49115      9.40951         0.001994      0.000305     -0.000847
     -2.09741     11.59272      2.49734        -0.001353      0.000739      0.000593
     -3.96038      7.93680      9.42282        -0.001209     -0.000841     -0.000840
      7.11787      4.10851      2.55597        -0.001423     -0.000291      0.001703
      5.18705      0.46110      9.44092        -0.001230     -0.000843      0.001418
      5.43641     11.61342      2.51900         0.000881     -0.002001     -0.001489
      3.34209      8.00970      9.40310         0.000043     -0.000251     -0.000657
      3.65461      3.90944      1.72919        -0.000820     -0.001557     -0.000237
      1.57632      0.28918      8.73112         0.001452      0.001262     -0.000300
      1.86072     11.40437      1.76421        -0.002370     -0.000139     -0.000379
     -0.16895      7.80616      8.61142        -0.000342      0.001685     -0.000744
     11.00265      3.87948      1.75821        -0.000021     -0.000162     -0.000567
      9.12964      0.23304      8.66262         0.003115     -0.002013     -0.000171
      9.19286     11.41252      1.73669        -0.000580      0.000044     -0.001734
      7.20610      7.73131      8.65138         0.002007     -0.002077     -0.000321
     -0.11179     -0.00763      5.12496        -0.000391      0.002217      0.000949
     -2.13823     -3.64815     11.95821        -0.000167     -0.000014     -0.001449
     -1.94290      7.47860      5.10810         0.000329      0.002712     -0.002555
     -3.89679      3.84544     11.98826        -0.000213     -0.000036      0.000760
      7.19239     -0.03224      5.14748         0.000475     -0.002269      0.001039
      5.19467     -3.68673     12.02439        -0.001225      0.000634      0.000453
      5.38650      7.49754      5.13058         0.000812     -0.001098      0.000779
      3.39973      3.85046     11.99525         0.000264      0.000826     -0.000118
      1.30464      4.54384      4.74323         0.000831      0.000722     -0.001702
     -0.67931      0.89958     11.60751         0.000328      0.000445     -0.000002
     -0.45990     11.84804      4.59731         0.006815     -0.001529     -0.005448
     -2.47052      8.35811     11.62139        -0.001853     -0.000323     -0.000956
      8.62815      4.53066      4.72676        -0.000264     -0.000238      0.000461
      6.66389      0.85950     11.62968        -0.001317     -0.001797      0.000411
      6.96864     11.99642      4.70361         0.002739     -0.002293     -0.002442
      4.84842      8.38961     11.59069        -0.000650      0.000787      0.000667
      2.22306     -0.66847      2.07316        -0.000874      0.000615     -0.001758
      0.20743     -4.36130      9.05349        -0.001007     -0.000058      0.000180
      0.42309      6.86285      2.14904        -0.000857      0.000630      0.000085
     -1.55170      3.23106      9.02699        -0.000693      0.000654      0.000302
      9.55350     -0.66567      2.15307        -0.000687     -0.000900     -0.000342
      7.57384     -4.29224      9.01299         0.000127     -0.000367     -0.000709
      7.74432      6.84679      2.16318        -0.000775      0.000504      0.000335
      5.75514      3.19943      9.04217         0.000944     -0.000747      0.000926
      1.15506      1.77939      6.60475        -0.000471      0.002121      0.001228
     -0.82216     -1.87087     13.42387        -0.000566     -0.001162     -0.000076
     -0.67765      9.30097      6.53083        -0.000421      0.000729     -0.001179
     -2.63038      5.63005     13.46319        -0.000743      0.000958      0.000400
      8.49517      1.74290      6.59516        -0.000037     -0.000939      0.001319
      6.50495     -1.89860     13.45282        -0.000627      0.000177      0.000065
      6.68160      9.26793      6.58872         0.000332     -0.000318      0.000980
      4.68130      5.64405     13.43631        -0.000504      0.001369     -0.000289
      2.35993      2.15118      0.26053        -0.001737      0.000629     -0.000649
      0.41337     -1.51288      7.20409        -0.002337      0.002406      0.001523
      0.58447      9.61966      0.29886         0.000879     -0.002157     -0.000871
     -1.42347      5.96858      7.18634        -0.001022      0.003007     -0.002245
      9.70612      2.08481      0.32176         0.000905     -0.000963     -0.000913
      7.86028     -1.52165      7.18886         0.000744     -0.003258     -0.000872
      7.89347      9.62407      0.30617         0.000095     -0.000176     -0.000239
      5.91044      5.96087      7.19594         0.001925      0.000066      0.000577
      3.84915     -1.56491      5.49493         0.000717     -0.001415     -0.000760
 -----------------------------------------------------------------------------------
    total drift:                                0.071669      0.032889      0.072889


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49952606 eV

  energy  without entropy=    -2093.49952606  energy(sigma->0) =    -2093.49952606

 d Force = 0.1295868E-04[ 0.556E-05, 0.204E-04]  d Energy = 0.1271612E-04 0.243E-06
 d Force =-0.1247758E-01[-0.125E-01,-0.125E-01]  d Ewald  =-0.1247782E-01 0.245E-06


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


    POTLOK:  cpu time      2.8754: real time      2.8849


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.555E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.3818
 eigenvalue spectrum of G is  6.8436  0.1509  0.1509


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


    WAVPRE:  cpu time      0.0205: real time      0.0893
    FEWALD:  cpu time      0.0125: real time      0.0126

 real space projection operators:
  total allocation   :      20738.71 KBytes
  max/ min on nodes  :       1243.65        469.39

    ORTHCH:  cpu time      0.5864: real time      0.5891
    POTLOK:  cpu time      2.8773: real time      2.8869
    EDDIAG:  cpu time    280.2827: real time    281.5280
    CHARGE:  cpu time      0.1717: real time      0.1725
 writing wavefunctions
     LOOP+:  cpu time   4127.1957: real time   4175.1899


--------------------------------------- Ionic step       21  -------------------------------------------




--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1778: real time      0.1786
    SETDIJ:  cpu time      2.6923: real time      2.7019
    TRIAL :  cpu time    282.3794: real time    283.6459
    CORREC:  cpu time    283.1015: real time    284.3390
    CHARGE:  cpu time      0.1704: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time    568.5341: real time    571.0494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2803225E-03  (-0.2374966E-03)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298316 magnetization       2.8715034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.78691791
  -Hartree energ DENC   =    -27092.42081941
  -exchange      EXHF   =      4808.53024874
  -V(xc)+E(xc)   XCENC  =      1971.02037761
  PAW double counting   =    319221.49906723  -318343.88660996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.23231064
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49924524 eV

  energy without entropy =    -2093.49924524  energy(sigma->0) =    -2093.49924524
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1829: real time      0.1838
    SETDIJ:  cpu time      2.6862: real time      2.6947
    TRIAL :  cpu time    281.5517: real time    282.7509
    CORREC:  cpu time    283.0365: real time    284.2585
    CHARGE:  cpu time      0.1719: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time    567.6304: real time    570.0735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2374866E-03  (-0.4556598E-04)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298674 magnetization       2.8715094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.78691791
  -Hartree energ DENC   =    -27092.43005095
  -exchange      EXHF   =      4808.52960166
  -V(xc)+E(xc)   XCENC  =      1971.02015642
  PAW double counting   =    319221.42839135  -318343.81562237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22276001
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49948273 eV

  energy without entropy =    -2093.49948273  energy(sigma->0) =    -2093.49948273
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1831: real time      0.1839
    SETDIJ:  cpu time      2.6840: real time      2.6924
    TRIAL :  cpu time    281.0501: real time    282.3853
    CORREC:  cpu time    280.5968: real time    282.8535
    CHARGE:  cpu time      0.1683: real time      0.1691
    --------------------------------------------
      LOOP:  cpu time    564.6834: real time    568.2926

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4556496E-04  (-0.9512677E-05)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298800 magnetization       2.8715105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.78691791
  -Hartree energ DENC   =    -27092.43140053
  -exchange      EXHF   =      4808.53013620
  -V(xc)+E(xc)   XCENC  =      1971.02036711
  PAW double counting   =    319221.93310033  -318344.32051528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22201731
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49952829 eV

  energy without entropy =    -2093.49952829  energy(sigma->0) =    -2093.49952829
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1830: real time      0.1838
    SETDIJ:  cpu time      2.6791: real time      2.6873
    TRIAL :  cpu time    277.4436: real time    278.8304
    CORREC:  cpu time    274.3094: real time    275.5328
    CHARGE:  cpu time      0.1649: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time    554.7809: real time    557.4087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9508423E-05  (-0.2405806E-05)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298787 magnetization       2.8715100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.78691791
  -Hartree energ DENC   =    -27092.42738846
  -exchange      EXHF   =      4808.53015222
  -V(xc)+E(xc)   XCENC  =      1971.02035402
  PAW double counting   =    319222.03508008  -318344.42254104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22599580
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49953780 eV

  energy without entropy =    -2093.49953780  energy(sigma->0) =    -2093.49953780
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1828: real time      0.1836
    SETDIJ:  cpu time      2.6877: real time      2.6966
    TRIAL :  cpu time    274.2710: real time    275.5082
    CORREC:  cpu time    274.4609: real time    275.6996
    CHARGE:  cpu time      0.1655: real time      0.1663
    --------------------------------------------
      LOOP:  cpu time    551.7690: real time    554.2663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2405030E-05  (-0.7013590E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298775 magnetization       2.8715099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.78691791
  -Hartree energ DENC   =    -27092.42739222
  -exchange      EXHF   =      4808.53017016
  -V(xc)+E(xc)   XCENC  =      1971.02035870
  PAW double counting   =    319221.89223191  -318344.27965729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22605266
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49954021 eV

  energy without entropy =    -2093.49954021  energy(sigma->0) =    -2093.49954021
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1834: real time      0.1842
    SETDIJ:  cpu time      2.6874: real time      2.6957
    TRIAL :  cpu time    273.9711: real time    275.2014
    CORREC:  cpu time    280.5054: real time    282.4005
    EDDIAG:  cpu time    273.5431: real time    275.2348
    CHARGE:  cpu time      0.1703: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time    831.0620: real time    835.8997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7030203E-06  (-0.2306818E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298765 magnetization       2.8715098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.78691791
  -Hartree energ DENC   =    -27092.42918736
  -exchange      EXHF   =      4808.53021614
  -V(xc)+E(xc)   XCENC  =      1971.02039485
  PAW double counting   =    319221.76082175  -318344.14826060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22435638
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49954091 eV

  energy without entropy =    -2093.49954091  energy(sigma->0) =    -2093.49954091
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9764


 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  -5.0355       2  -5.2475       3  -4.6998       4  -5.3181       5  -5.3599
       6  -5.3619       7  -5.2082       8  -5.3656       9  -5.3322      10  -5.2382
      11  -5.2826      12  -5.3389      13  -5.3471      14  -4.7271      15  -5.3488
      16  -5.3455      17 -70.7502      18 -70.8658      19 -70.9339      20 -70.8035
      21 -70.9003      22 -70.9070      23 -70.9034      24 -70.9340      25 -70.9015
      26 -70.7006      27 -70.8039      28 -70.9159      29 -70.8035      30 -70.9161
      31 -70.8559      32 -82.1248      33 -82.0206      34 -82.0562      35 -82.0580
      36 -82.1782      37 -82.1283      38 -82.1182      39 -82.0801      40 -81.8727
      41 -82.1349      42 -82.1106      43 -82.1400      44 -81.3988      45 -82.1356
      46 -82.1308      47 -82.1695      48 -81.9126      49 -81.4324      50 -82.1043
      51 -82.1244      52 -82.1561      53 -81.9502      54 -82.1446      55 -82.1404
      56 -82.0492      57 -82.1684      58 -81.9820      59 -82.0958      60 -82.0048
      61 -82.1179      62 -82.0705      63 -82.1627      64 -81.1453      65 -81.6021
      66 -81.7561      67 -81.8026      68 -81.7870      69 -81.7443      70 -81.8291
      71 -81.8024      72 -81.7681      73 -81.7888      74 -81.0915      75 -81.8098
      76 -81.7898      77 -81.7665      78 -81.6453      79 -81.7986      80 -63.3480
      81 -63.5731      82 -63.5659      83 -63.5841      84 -62.2057      85 -63.5662
      86 -63.5315      87 -63.5934      88 -63.5808      89 -63.4623      90 -63.5323
      91 -63.4114      92 -63.5946      93 -63.5654      94 -63.4967      95 -63.4995
      96 -64.0253      97 -64.0628      98 -64.3409      99 -64.3930     100 -64.3953
     101 -64.3113     102 -64.4089     103 -64.4175     104 -64.3407     105 -64.3994
     106 -64.0837     107 -64.3974     108 -64.3281     109 -64.3538     110 -64.3133
     111 -64.4159     112 -63.3669     113 -62.2032     114 -63.4774     115 -63.4518
     116 -63.4989     117 -63.3852     118 -63.4753     119 -63.4992     120 -63.4366
     121 -63.5149     122 -63.3738     123 -63.3873     124 -63.3409     125 -63.4615
     126 -63.3622     127 -63.4971     128 -64.0164     129 -64.1512     130 -64.2685
     131 -64.2316     132 -64.2627     133 -64.2229     134 -64.3159     135 -64.2900
     136 -64.2713     137 -64.2845     138 -63.9280     139 -64.3078     140 -64.2649
     141 -64.2893     142 -63.9231     143 -64.2733     144 -62.0237     145 -63.0983
     146 -63.1737     147 -63.2922     148 -63.2297     149 -63.2198     150 -63.2664
     151 -63.2716     152 -63.2591     153 -63.2432     154 -62.9259     155 -63.2509
     156 -63.2472     157 -63.1581     158 -63.1975     159 -63.2186     160 -64.2099
     161 -64.0131     162 -64.2066     163 -64.2033     164 -64.3118     165 -64.2265
     166 -64.2644     167 -64.2690     168 -64.1225     169 -64.2961     170 -64.1966
     171 -64.2776     172 -63.9666     173 -64.2508     174 -64.2480     175 -64.3189
     176 -63.1974     177 -63.2537     178 -61.9109     179 -63.2644     180 -63.2450
     181 -63.2456     182 -63.1396     183 -63.2509     184 -62.9652     185 -63.1402
     186 -63.2343     187 -63.2660     188 -63.2248     189 -63.1555     190 -63.2622
     191 -63.2046     192 -64.2576     193 -64.3885     194 -64.1957     195 -64.3262
     196 -64.3086     197 -64.3677     198 -64.2932     199 -64.3723     200 -64.3093
     201 -64.0536     202 -64.3633     203 -64.3397     204 -64.3558     205 -63.9969
     206 -64.3785     207 -64.3640     208 -36.5495



 E-fermi :   2.3203     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2953686331

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7820      1.00000
      3     -23.7383      1.00000
      4     -23.6811      1.00000
      5     -23.6707      1.00000
      6     -23.6446      1.00000
      7     -23.5526      1.00000
      8     -23.5019      1.00000
      9     -23.4012      1.00000
     10     -23.3693      1.00000
     11     -23.3396      1.00000
     12     -23.3124      1.00000
     13     -23.2932      1.00000
     14     -23.2599      1.00000
     15     -23.2324      1.00000
     16     -23.2149      1.00000
     17     -23.1044      1.00000
     18     -23.0722      1.00000
     19     -23.0507      1.00000
     20     -23.0370      1.00000
     21     -23.0274      1.00000
     22     -23.0091      1.00000
     23     -23.0005      1.00000
     24     -22.9741      1.00000
     25     -22.9215      1.00000
     26     -22.8887      1.00000
     27     -22.8766      1.00000
     28     -22.8697      1.00000
     29     -22.6587      1.00000
     30     -22.6076      1.00000
     31     -22.5789      1.00000
     32     -22.5184      1.00000
     33     -22.4801      1.00000
     34     -22.4268      1.00000
     35     -22.4091      1.00000
     36     -22.3729      1.00000
     37     -22.3615      1.00000
     38     -22.3303      1.00000
     39     -22.3054      1.00000
     40     -22.2953      1.00000
     41     -22.2833      1.00000
     42     -22.2715      1.00000
     43     -22.2315      1.00000
     44     -22.1956      1.00000
     45     -21.9340      1.00000
     46     -21.9298      1.00000
     47     -21.9293      1.00000
     48     -21.9191      1.00000
     49     -21.9132      1.00000
     50     -21.9116      1.00000
     51     -21.8965      1.00000
     52     -21.8949      1.00000
     53     -21.8928      1.00000
     54     -21.8926      1.00000
     55     -21.8730      1.00000
     56     -21.8706      1.00000
     57     -21.8511      1.00000
     58     -21.8175      1.00000
     59     -21.7750      1.00000
     60     -21.7591      1.00000
     61     -21.7388      1.00000
     62     -21.7260      1.00000
     63     -21.7075      1.00000
     64     -21.6904      1.00000
     65     -21.6300      1.00000
     66     -21.5862      1.00000
     67     -21.5684      1.00000
     68     -21.5602      1.00000
     69     -21.5441      1.00000
     70     -21.4863      1.00000
     71     -21.4712      1.00000
     72     -21.4648      1.00000
     73     -21.4550      1.00000
     74     -21.4421      1.00000
     75     -21.4312      1.00000
     76     -21.4107      1.00000
     77     -21.3843      1.00000
     78     -21.3699      1.00000
     79     -21.3497      1.00000
     80     -21.3059      1.00000
     81     -21.2555      1.00000
     82     -21.2172      1.00000
     83     -21.1929      1.00000
     84     -21.1629      1.00000
     85     -21.1429      1.00000
     86     -21.1389      1.00000
     87     -21.1304      1.00000
     88     -21.1084      1.00000
     89     -21.1042      1.00000
     90     -21.0945      1.00000
     91     -21.0874      1.00000
     92     -21.0766      1.00000
     93     -21.0707      1.00000
     94     -21.0577      1.00000
     95     -21.0492      1.00000
     96     -21.0450      1.00000
     97     -21.0377      1.00000
     98     -21.0262      1.00000
     99     -21.0204      1.00000
    100     -21.0160      1.00000
    101     -21.0078      1.00000
    102     -20.9859      1.00000
    103     -20.9819      1.00000
    104     -20.9802      1.00000
    105     -20.9611      1.00000
    106     -20.9536      1.00000
    107     -20.9355      1.00000
    108     -20.9081      1.00000
    109     -20.8533      1.00000
    110     -20.8475      1.00000
    111     -20.8192      1.00000
    112     -20.8180      1.00000
    113     -20.8036      1.00000
    114     -20.7993      1.00000
    115     -20.7880      1.00000
    116     -20.7408      1.00000
    117     -20.6866      1.00000
    118     -20.6740      1.00000
    119     -20.6430      1.00000
    120     -20.6338      1.00000
    121     -20.6207      1.00000
    122     -20.6197      1.00000
    123     -20.6153      1.00000
    124     -20.6036      1.00000
    125     -20.0031      1.00000
    126     -19.8941      1.00000
    127     -19.7275      1.00000
    128     -19.5791      1.00000
    129     -13.6475      1.00000
    130     -13.6410      1.00000
    131     -13.6381      1.00000
    132     -13.6265      1.00000
    133     -13.6235      1.00000
    134     -13.6223      1.00000
    135     -13.6200      1.00000
    136     -13.6170      1.00000
    137     -13.6132      1.00000
    138     -13.6117      1.00000
    139     -13.6093      1.00000
    140     -13.6029      1.00000
    141     -13.5998      1.00000
    142     -13.5982      1.00000
    143     -13.5927      1.00000
    144     -13.5902      1.00000
    145     -13.5810      1.00000
    146     -13.5745      1.00000
    147     -13.5718      1.00000
    148     -13.5684      1.00000
    149     -13.5653      1.00000
    150     -13.5643      1.00000
    151     -13.5539      1.00000
    152     -13.5498      1.00000
    153     -13.5489      1.00000
    154     -13.5425      1.00000
    155     -13.5355      1.00000
    156     -13.5344      1.00000
    157     -13.5298      1.00000
    158     -13.5277      1.00000
    159     -13.5203      1.00000
    160     -13.4992      1.00000
    161     -13.4958      1.00000
    162     -13.4871      1.00000
    163     -13.4835      1.00000
    164     -13.4654      1.00000
    165     -13.4623      1.00000
    166     -13.4433      1.00000
    167     -13.4139      1.00000
    168     -13.3308      1.00000
    169     -13.3123      1.00000
    170     -13.2194      1.00000
    171     -13.0353      1.00000
    172     -13.0097      1.00000
    173     -12.9882      1.00000
    174     -12.9853      1.00000
    175     -12.9502      1.00000
    176     -12.9045      1.00000
    177     -11.5981      1.00000
    178     -11.4492      1.00000
    179     -11.4223      1.00000
    180     -11.3083      1.00000
    181     -11.0278      1.00000
    182     -10.9177      1.00000
    183     -10.8883      1.00000
    184     -10.8253      1.00000
    185     -10.7845      1.00000
    186     -10.7797      1.00000
    187     -10.7255      1.00000
    188     -10.6891      1.00000
    189     -10.6185      1.00000
    190     -10.5934      1.00000
    191     -10.5797      1.00000
    192     -10.4521      1.00000
    193     -10.2025      1.00000
    194     -10.1370      1.00000
    195     -10.0958      1.00000
    196     -10.0708      1.00000
    197     -10.0079      1.00000
    198      -9.9855      1.00000
    199      -9.9541      1.00000
    200      -9.8979      1.00000
    201      -9.8686      1.00000
    202      -9.8279      1.00000
    203      -9.7771      1.00000
    204      -9.7181      1.00000
    205      -9.2611      1.00000
    206      -9.0907      1.00000
    207      -8.9771      1.00000
    208      -8.9736      1.00000
    209      -8.9417      1.00000
    210      -8.9052      1.00000
    211      -8.8728      1.00000
    212      -8.8368      1.00000
    213      -8.8027      1.00000
    214      -8.7739      1.00000
    215      -8.7247      1.00000
    216      -8.6682      1.00000
    217      -8.5824      1.00000
    218      -8.4867      1.00000
    219      -8.4144      1.00000
    220      -8.3905      1.00000
    221      -8.2252      1.00000
    222      -8.1683      1.00000
    223      -8.1207      1.00000
    224      -8.0660      1.00000
    225      -8.0391      1.00000
    226      -8.0303      1.00000
    227      -8.0129      1.00000
    228      -8.0088      1.00000
    229      -7.9808      1.00000
    230      -7.9609      1.00000
    231      -7.9474      1.00000
    232      -7.9265      1.00000
    233      -7.8888      1.00000
    234      -7.8802      1.00000
    235      -7.8648      1.00000
    236      -7.8539      1.00000
    237      -7.8289      1.00000
    238      -7.8055      1.00000
    239      -7.7679      1.00000
    240      -7.7481      1.00000
    241      -7.7231      1.00000
    242      -7.7128      1.00000
    243      -7.6501      1.00000
    244      -7.6134      1.00000
    245      -7.6039      1.00000
    246      -7.5646      1.00000
    247      -7.5399      1.00000
    248      -7.5070      1.00000
    249      -7.4896      1.00000
    250      -7.4721      1.00000
    251      -7.4538      1.00000
    252      -7.3904      1.00000
    253      -7.3353      1.00000
    254      -7.3083      1.00000
    255      -7.2939      1.00000
    256      -6.9028      1.00000
    257      -6.8974      1.00000
    258      -6.8744      1.00000
    259      -6.8592      1.00000
    260      -6.8486      1.00000
    261      -6.8381      1.00000
    262      -6.8130      1.00000
    263      -6.8022      1.00000
    264      -6.7838      1.00000
    265      -6.7626      1.00000
    266      -6.7119      1.00000
    267      -6.7025      1.00000
    268      -6.6703      1.00000
    269      -6.6629      1.00000
    270      -6.6522      1.00000
    271      -6.6364      1.00000
    272      -6.6103      1.00000
    273      -6.5880      1.00000
    274      -6.5601      1.00000
    275      -6.5141      1.00000
    276      -6.4983      1.00000
    277      -6.4820      1.00000
    278      -6.4620      1.00000
    279      -6.4506      1.00000
    280      -6.4302      1.00000
    281      -6.4153      1.00000
    282      -6.4002      1.00000
    283      -6.3845      1.00000
    284      -6.3519      1.00000
    285      -6.3325      1.00000
    286      -6.3294      1.00000
    287      -6.3104      1.00000
    288      -6.3018      1.00000
    289      -6.2676      1.00000
    290      -6.2311      1.00000
    291      -6.2219      1.00000
    292      -6.2116      1.00000
    293      -6.1954      1.00000
    294      -6.1791      1.00000
    295      -6.1589      1.00000
    296      -6.1460      1.00000
    297      -6.1327      1.00000
    298      -6.0886      1.00000
    299      -6.0732      1.00000
    300      -6.0561      1.00000
    301      -6.0129      1.00000
    302      -5.9472      1.00000
    303      -5.9181      1.00000
    304      -5.9076      1.00000
    305      -5.8481      1.00000
    306      -5.8348      1.00000
    307      -5.7958      1.00000
    308      -5.7527      1.00000
    309      -5.7092      1.00000
    310      -5.6668      1.00000
    311      -5.6351      1.00000
    312      -5.5724      1.00000
    313      -5.5389      1.00000
    314      -5.5284      1.00000
    315      -5.4994      1.00000
    316      -5.4821      1.00000
    317      -5.4561      1.00000
    318      -5.4323      1.00000
    319      -5.4192      1.00000
    320      -5.4083      1.00000
    321      -5.3812      1.00000
    322      -5.3641      1.00000
    323      -5.3301      1.00000
    324      -5.3220      1.00000
    325      -5.2667      1.00000
    326      -5.2516      1.00000
    327      -5.2231      1.00000
    328      -5.1947      1.00000
    329      -5.1776      1.00000
    330      -5.1416      1.00000
    331      -5.1186      1.00000
    332      -5.0745      1.00000
    333      -5.0658      1.00000
    334      -5.0576      1.00000
    335      -5.0369      1.00000
    336      -5.0216      1.00000
    337      -5.0097      1.00000
    338      -4.9920      1.00000
    339      -4.9764      1.00000
    340      -4.9561      1.00000
    341      -4.9350      1.00000
    342      -4.9177      1.00000
    343      -4.9115      1.00000
    344      -4.8777      1.00000
    345      -4.8668      1.00000
    346      -4.8628      1.00000
    347      -4.8480      1.00000
    348      -4.8326      1.00000
    349      -4.8195      1.00000
    350      -4.8119      1.00000
    351      -4.7915      1.00000
    352      -4.7840      1.00000
    353      -4.7651      1.00000
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    365      -4.5934      1.00000
    366      -4.5777      1.00000
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    368      -4.5347      1.00000
    369      -4.5263      1.00000
    370      -4.5139      1.00000
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    372      -4.5013      1.00000
    373      -4.4882      1.00000
    374      -4.4852      1.00000
    375      -4.4793      1.00000
    376      -4.4648      1.00000
    377      -4.4608      1.00000
    378      -4.4474      1.00000
    379      -4.4282      1.00000
    380      -4.4189      1.00000
    381      -4.4146      1.00000
    382      -4.3953      1.00000
    383      -4.3685      1.00000
    384      -4.3447      1.00000
    385      -4.3380      1.00000
    386      -4.3275      1.00000
    387      -4.2969      1.00000
    388      -4.2800      1.00000
    389      -4.2703      1.00000
    390      -4.2512      1.00000
    391      -4.2286      1.00000
    392      -4.2259      1.00000
    393      -4.2148      1.00000
    394      -4.2103      1.00000
    395      -4.2018      1.00000
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    398      -4.1400      1.00000
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    400      -4.1044      1.00000
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    402      -4.0678      1.00000
    403      -4.0392      1.00000
    404      -4.0075      1.00000
    405      -3.9986      1.00000
    406      -3.9933      1.00000
    407      -3.9704      1.00000
    408      -3.9581      1.00000
    409      -3.9417      1.00000
    410      -3.9280      1.00000
    411      -3.9192      1.00000
    412      -3.9031      1.00000
    413      -3.8773      1.00000
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    416      -3.8306      1.00000
    417      -3.8030      1.00000
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    419      -3.7730      1.00000
    420      -3.7449      1.00000
    421      -3.7331      1.00000
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    678      10.6294      0.00000
    679      10.6673      0.00000
    680      10.6859      0.00000
 Fermi energy:         2.3202888243

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7819      1.00000
      3     -23.7382      1.00000
      4     -23.6808      1.00000
      5     -23.6707      1.00000
      6     -23.6446      1.00000
      7     -23.5521      1.00000
      8     -23.5012      1.00000
      9     -23.4012      1.00000
     10     -23.3692      1.00000
     11     -23.3396      1.00000
     12     -23.3121      1.00000
     13     -23.2927      1.00000
     14     -23.2596      1.00000
     15     -23.2320      1.00000
     16     -23.2137      1.00000
     17     -23.1044      1.00000
     18     -23.0722      1.00000
     19     -23.0507      1.00000
     20     -23.0369      1.00000
     21     -23.0273      1.00000
     22     -23.0080      1.00000
     23     -23.0003      1.00000
     24     -22.9739      1.00000
     25     -22.9203      1.00000
     26     -22.8877      1.00000
     27     -22.8746      1.00000
     28     -22.8673      1.00000
     29     -22.6587      1.00000
     30     -22.6071      1.00000
     31     -22.5787      1.00000
     32     -22.5175      1.00000
     33     -22.4800      1.00000
     34     -22.4266      1.00000
     35     -22.4091      1.00000
     36     -22.3729      1.00000
     37     -22.3613      1.00000
     38     -22.3296      1.00000
     39     -22.3047      1.00000
     40     -22.2944      1.00000
     41     -22.2811      1.00000
     42     -22.2701      1.00000
     43     -22.2298      1.00000
     44     -22.1933      1.00000
     45     -21.9340      1.00000
     46     -21.9298      1.00000
     47     -21.9293      1.00000
     48     -21.9191      1.00000
     49     -21.9132      1.00000
     50     -21.9116      1.00000
     51     -21.8965      1.00000
     52     -21.8949      1.00000
     53     -21.8928      1.00000
     54     -21.8926      1.00000
     55     -21.8730      1.00000
     56     -21.8706      1.00000
     57     -21.8510      1.00000
     58     -21.8175      1.00000
     59     -21.7746      1.00000
     60     -21.7582      1.00000
     61     -21.7380      1.00000
     62     -21.7250      1.00000
     63     -21.7064      1.00000
     64     -21.6897      1.00000
     65     -21.6287      1.00000
     66     -21.5860      1.00000
     67     -21.5683      1.00000
     68     -21.5601      1.00000
     69     -21.5439      1.00000
     70     -21.4861      1.00000
     71     -21.4711      1.00000
     72     -21.4647      1.00000
     73     -21.4549      1.00000
     74     -21.4420      1.00000
     75     -21.4311      1.00000
     76     -21.4106      1.00000
     77     -21.3842      1.00000
     78     -21.3697      1.00000
     79     -21.3495      1.00000
     80     -21.3057      1.00000
     81     -21.2553      1.00000
     82     -21.2172      1.00000
     83     -21.1928      1.00000
     84     -21.1628      1.00000
     85     -21.1428      1.00000
     86     -21.1388      1.00000
     87     -21.1303      1.00000
     88     -21.1084      1.00000
     89     -21.1041      1.00000
     90     -21.0943      1.00000
     91     -21.0874      1.00000
     92     -21.0765      1.00000
     93     -21.0705      1.00000
     94     -21.0577      1.00000
     95     -21.0491      1.00000
     96     -21.0449      1.00000
     97     -21.0377      1.00000
     98     -21.0261      1.00000
     99     -21.0203      1.00000
    100     -21.0160      1.00000
    101     -21.0075      1.00000
    102     -20.9859      1.00000
    103     -20.9818      1.00000
    104     -20.9798      1.00000
    105     -20.9605      1.00000
    106     -20.9533      1.00000
    107     -20.9350      1.00000
    108     -20.9079      1.00000
    109     -20.8533      1.00000
    110     -20.8475      1.00000
    111     -20.8191      1.00000
    112     -20.8178      1.00000
    113     -20.8034      1.00000
    114     -20.7991      1.00000
    115     -20.7879      1.00000
    116     -20.7372      1.00000
    117     -20.6866      1.00000
    118     -20.6740      1.00000
    119     -20.6430      1.00000
    120     -20.6338      1.00000
    121     -20.6207      1.00000
    122     -20.6190      1.00000
    123     -20.6152      1.00000
    124     -20.5988      1.00000
    125     -19.8998      1.00000
    126     -19.7860      1.00000
    127     -19.6177      1.00000
    128     -19.4660      1.00000
    129     -13.6475      1.00000
    130     -13.6410      1.00000
    131     -13.6381      1.00000
    132     -13.6265      1.00000
    133     -13.6235      1.00000
    134     -13.6223      1.00000
    135     -13.6200      1.00000
    136     -13.6170      1.00000
    137     -13.6132      1.00000
    138     -13.6117      1.00000
    139     -13.6093      1.00000
    140     -13.6029      1.00000
    141     -13.5998      1.00000
    142     -13.5982      1.00000
    143     -13.5927      1.00000
    144     -13.5902      1.00000
    145     -13.5810      1.00000
    146     -13.5745      1.00000
    147     -13.5718      1.00000
    148     -13.5684      1.00000
    149     -13.5653      1.00000
    150     -13.5643      1.00000
    151     -13.5539      1.00000
    152     -13.5498      1.00000
    153     -13.5489      1.00000
    154     -13.5425      1.00000
    155     -13.5355      1.00000
    156     -13.5344      1.00000
    157     -13.5298      1.00000
    158     -13.5277      1.00000
    159     -13.5203      1.00000
    160     -13.4991      1.00000
    161     -13.4958      1.00000
    162     -13.4870      1.00000
    163     -13.4835      1.00000
    164     -13.4654      1.00000
    165     -13.4623      1.00000
    166     -13.4433      1.00000
    167     -13.4139      1.00000
    168     -13.3304      1.00000
    169     -13.3119      1.00000
    170     -13.2182      1.00000
    171     -13.0353      1.00000
    172     -13.0098      1.00000
    173     -12.9881      1.00000
    174     -12.9853      1.00000
    175     -12.9501      1.00000
    176     -12.9044      1.00000
    177     -11.5978      1.00000
    178     -11.4484      1.00000
    179     -11.4218      1.00000
    180     -11.3070      1.00000
    181     -11.0278      1.00000
    182     -10.9166      1.00000
    183     -10.8882      1.00000
    184     -10.8249      1.00000
    185     -10.7844      1.00000
    186     -10.7785      1.00000
    187     -10.7242      1.00000
    188     -10.6884      1.00000
    189     -10.6168      1.00000
    190     -10.5915      1.00000
    191     -10.5781      1.00000
    192     -10.4495      1.00000
    193     -10.2023      1.00000
    194     -10.1351      1.00000
    195     -10.0953      1.00000
    196     -10.0679      1.00000
    197     -10.0078      1.00000
    198      -9.9832      1.00000
    199      -9.9516      1.00000
    200      -9.8977      1.00000
    201      -9.8645      1.00000
    202      -9.8276      1.00000
    203      -9.7735      1.00000
    204      -9.7148      1.00000
    205      -9.2600      1.00000
    206      -9.0897      1.00000
    207      -8.9769      1.00000
    208      -8.9731      1.00000
    209      -8.9413      1.00000
    210      -8.9051      1.00000
    211      -8.8719      1.00000
    212      -8.8329      1.00000
    213      -8.8013      1.00000
    214      -8.7713      1.00000
    215      -8.7204      1.00000
    216      -8.6658      1.00000
    217      -8.5787      1.00000
    218      -8.4857      1.00000
    219      -8.4121      1.00000
    220      -8.3886      1.00000
    221      -8.2235      1.00000
    222      -8.1658      1.00000
    223      -8.1200      1.00000
    224      -8.0659      1.00000
    225      -8.0390      1.00000
    226      -8.0301      1.00000
    227      -8.0125      1.00000
    228      -8.0087      1.00000
    229      -7.9802      1.00000
    230      -7.9594      1.00000
    231      -7.9471      1.00000
    232      -7.9258      1.00000
    233      -7.8884      1.00000
    234      -7.8799      1.00000
    235      -7.8645      1.00000
    236      -7.8532      1.00000
    237      -7.8269      1.00000
    238      -7.8047      1.00000
    239      -7.7665      1.00000
    240      -7.7479      1.00000
    241      -7.7212      1.00000
    242      -7.7109      1.00000
    243      -7.6493      1.00000
    244      -7.6122      1.00000
    245      -7.6036      1.00000
    246      -7.5637      1.00000
    247      -7.5392      1.00000
    248      -7.5061      1.00000
    249      -7.4893      1.00000
    250      -7.4716      1.00000
    251      -7.4528      1.00000
    252      -7.3847      1.00000
    253      -7.3322      1.00000
    254      -7.3053      1.00000
    255      -7.2912      1.00000
    256      -6.9027      1.00000
    257      -6.8974      1.00000
    258      -6.8743      1.00000
    259      -6.8590      1.00000
    260      -6.8481      1.00000
    261      -6.8379      1.00000
    262      -6.8128      1.00000
    263      -6.8017      1.00000
    264      -6.7833      1.00000
    265      -6.7621      1.00000
    266      -6.7114      1.00000
    267      -6.7017      1.00000
    268      -6.6698      1.00000
    269      -6.6621      1.00000
    270      -6.6519      1.00000
    271      -6.6357      1.00000
    272      -6.6098      1.00000
    273      -6.5849      1.00000
    274      -6.5591      1.00000
    275      -6.5128      1.00000
    276      -6.4980      1.00000
    277      -6.4817      1.00000
    278      -6.4599      1.00000
    279      -6.4486      1.00000
    280      -6.4245      1.00000
    281      -6.4132      1.00000
    282      -6.3993      1.00000
    283      -6.3817      1.00000
    284      -6.3478      1.00000
    285      -6.3304      1.00000
    286      -6.3284      1.00000
    287      -6.3071      1.00000
    288      -6.3007      1.00000
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    290      -6.2306      1.00000
    291      -6.2208      1.00000
    292      -6.1979      1.00000
    293      -6.1919      1.00000
    294      -6.1779      1.00000
    295      -6.1573      1.00000
    296      -6.1341      1.00000
    297      -6.1284      1.00000
    298      -6.0839      1.00000
    299      -6.0616      1.00000
    300      -6.0196      1.00000
    301      -5.9851      1.00000
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    310      -5.6616      1.00000
    311      -5.5613      1.00000
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    314      -5.4934      1.00000
    315      -5.4751      1.00000
    316      -5.4496      1.00000
    317      -5.4383      1.00000
    318      -5.4190      1.00000
    319      -5.3980      1.00000
    320      -5.3820      1.00000
    321      -5.3587      1.00000
    322      -5.3369      1.00000
    323      -5.3252      1.00000
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    326      -5.2298      1.00000
    327      -5.2079      1.00000
    328      -5.1810      1.00000
    329      -5.1211      1.00000
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    381      -4.3900      1.00000
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    383      -4.3370      1.00000
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    385      -4.3162      1.00000
    386      -4.3008      1.00000
    387      -4.2686      1.00000
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    411      -3.8864      1.00000
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    465      -3.1821      1.00000
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    467      -3.1523      1.00000
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    471      -3.1113      1.00000
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    503      -2.7444      1.00000
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    521      -2.5239      1.00000
    522      -2.5141      1.00000
    523      -2.4913      1.00000
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    525      -2.4672      1.00000
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    529      -2.4093      1.00000
    530      -2.3857      1.00000
    531      -2.3535      1.00000
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    533      -2.3125      1.00000
    534      -2.2749      1.00000
    535      -2.2454      1.00000
    536      -2.2354      1.00000
    537      -2.2064      1.00000
    538      -2.1772      1.00000
    539      -2.1298      1.00000
    540      -2.1223      1.00000
    541      -2.1150      1.00000
    542      -2.0755      1.00000
    543      -2.0667      1.00000
    544      -2.0463      1.00000
    545      -2.0329      1.00000
    546      -2.0167      1.00000
    547      -2.0099      1.00000
    548      -1.9964      1.00000
    549      -1.9914      1.00000
    550      -1.9703      1.00000
    551      -1.9506      1.00000
    552      -1.9361      1.00000
    553      -1.9087      1.00000
    554      -1.8797      1.00000
    555      -1.8678      1.00000
    556      -1.7832      1.00000
    557      -1.7368      1.00000
    558      -1.5325      1.00000
    559      -1.3741      1.00000
    560      -1.1573      1.00000
    561       2.0597      1.00000
    562       5.7993      0.00000
    563       7.0545      0.00000
    564       7.0847      0.00000
    565       7.1104      0.00000
    566       7.1551      0.00000
    567       7.1663      0.00000
    568       7.2370      0.00000
    569       7.2964      0.00000
    570       7.3580      0.00000
    571       7.3927      0.00000
    572       7.4705      0.00000
    573       7.5342      0.00000
    574       7.5756      0.00000
    575       7.9027      0.00000
    576       8.2545      0.00000
    577       8.2663      0.00000
    578       8.3162      0.00000
    579       8.3298      0.00000
    580       8.3460      0.00000
    581       8.3793      0.00000
    582       8.4286      0.00000
    583       8.4464      0.00000
    584       8.5012      0.00000
    585       8.5136      0.00000
    586       8.5400      0.00000
    587       8.6089      0.00000
    588       8.6542      0.00000
    589       8.7303      0.00000
    590       8.7411      0.00000
    591       8.7563      0.00000
    592       8.7803      0.00000
    593       8.8476      0.00000
    594       8.8898      0.00000
    595       8.9270      0.00000
    596       8.9634      0.00000
    597       8.9930      0.00000
    598       9.0565      0.00000
    599       9.0672      0.00000
    600       9.1302      0.00000
    601       9.1593      0.00000
    602       9.1701      0.00000
    603       9.2010      0.00000
    604       9.2304      0.00000
    605       9.2420      0.00000
    606       9.2532      0.00000
    607       9.2710      0.00000
    608       9.2888      0.00000
    609       9.2973      0.00000
    610       9.3306      0.00000
    611       9.3423      0.00000
    612       9.3584      0.00000
    613       9.3915      0.00000
    614       9.4142      0.00000
    615       9.4230      0.00000
    616       9.4372      0.00000
    617       9.4653      0.00000
    618       9.4791      0.00000
    619       9.4962      0.00000
    620       9.5134      0.00000
    621       9.5609      0.00000
    622       9.5879      0.00000
    623       9.6156      0.00000
    624       9.6294      0.00000
    625       9.6510      0.00000
    626       9.6684      0.00000
    627       9.6757      0.00000
    628       9.6993      0.00000
    629       9.7142      0.00000
    630       9.7369      0.00000
    631       9.7408      0.00000
    632       9.7516      0.00000
    633       9.7642      0.00000
    634       9.7787      0.00000
    635       9.7869      0.00000
    636       9.8037      0.00000
    637       9.8437      0.00000
    638       9.8681      0.00000
    639       9.8809      0.00000
    640       9.9043      0.00000
    641       9.9104      0.00000
    642       9.9482      0.00000
    643       9.9585      0.00000
    644       9.9879      0.00000
    645      10.0193      0.00000
    646      10.0366      0.00000
    647      10.0746      0.00000
    648      10.0811      0.00000
    649      10.1172      0.00000
    650      10.1544      0.00000
    651      10.1774      0.00000
    652      10.1867      0.00000
    653      10.1954      0.00000
    654      10.2072      0.00000
    655      10.2298      0.00000
    656      10.2572      0.00000
    657      10.2924      0.00000
    658      10.2996      0.00000
    659      10.3090      0.00000
    660      10.3166      0.00000
    661      10.3315      0.00000
    662      10.3556      0.00000
    663      10.3757      0.00000
    664      10.3859      0.00000
    665      10.4224      0.00000
    666      10.4535      0.00000
    667      10.4622      0.00000
    668      10.4803      0.00000
    669      10.5124      0.00000
    670      10.5170      0.00000
    671      10.5413      0.00000
    672      10.5459      0.00000
    673      10.5683      0.00000
    674      10.5815      0.00000
    675      10.6021      0.00000
    676      10.6201      0.00000
    677      10.6261      0.00000
    678      10.6570      0.00000
    679      10.6864      0.00000
    680      10.7032      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.320  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.080
  0.182   2.592  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.080  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.055   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.264
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.750   0.000   5.306
  138        1.555   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.285
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.294
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001  -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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000   0.000   0.000  -0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.632   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    511.6192: real time    513.7217
    FORNL :  cpu time      0.8151: real time      0.8187
    STRESS:  cpu time      2.4505: real time      2.4613
    FORCOR:  cpu time      0.1944: real time      0.1951
    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  -14574.68313-13305.45903-14593.30666   298.44553  -194.44163   907.38353
  Hartree  8665.86927  9790.33158  8636.22822   186.61637  -162.87563   714.18985
  E(xc)   -3265.50711 -3261.20105 -3264.09507    -1.15392    -0.13430     0.29072
  Local   -9926.86598-12301.15228 -9853.00758  -484.00807   363.54939 -1618.16912
  n-local  -524.26299  -580.51029  -546.44346    14.99724     1.02015    -2.24897
  augment   648.52056   655.88189   648.77872    -3.30410     0.35037    -1.09419
  Kinetic 19640.40396 19656.61814 19643.71639    -6.91803     3.33042    -1.89423
  Fock    -3096.99355 -3093.44366 -3094.36663    -1.13373    -1.44763     1.21394
  -------------------------------------------------------------------------------------
  Total     -36.29859   -41.71431   -25.27570     3.54130     9.35115    -0.32846
  in kB     -19.18891   -22.05189   -13.36177     1.87207     4.94340    -0.17364
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.116E+01 -.446E+02 0.292E+02   -.143E+01 0.429E+02 -.289E+02   0.204E+00 0.123E+01 -.210E+00
   -.365E+01 -.747E+01 0.956E+01   0.328E+01 0.705E+01 -.950E+01   0.272E+00 0.312E+00 -.444E-01
   -.295E+02 0.478E+02 0.330E+02   0.282E+02 -.463E+02 -.323E+02   0.956E+00 -.117E+01 -.505E+00
   0.116E+01 -.113E+02 0.298E+02   -.145E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.798E+01 -.750E+01 0.341E+02   -.819E+01 0.720E+01 -.335E+02   0.159E+00 0.218E+00 -.433E+00
   0.967E+01 -.278E+01 0.210E+02   -.997E+01 0.247E+01 -.206E+02   0.222E+00 0.232E+00 -.292E+00
   0.187E+02 0.328E+01 0.225E+02   -.189E+02 -.332E+01 -.221E+02   0.144E+00 0.286E-01 -.302E+00
   0.833E+01 -.710E+01 0.298E+02   -.861E+01 0.681E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.684E+01 -.486E+01 -.216E+02   -.634E+01 0.487E+01 0.212E+02   -.364E+00 -.881E-02 0.306E+00
   0.795E+01 0.114E+02 -.311E+02   -.756E+01 -.111E+02 0.304E+02   -.287E+00 -.208E+00 0.527E+00
   -.836E+01 0.210E+02 -.187E+02   0.854E+01 -.204E+02 0.184E+02   -.134E+00 -.439E+00 0.249E+00
   -.422E+00 0.674E+01 -.274E+02   0.770E+00 -.643E+01 0.268E+02   -.257E+00 -.229E+00 0.430E+00
   -.187E+02 -.689E+01 -.168E+02   0.188E+02 0.700E+01 0.166E+02   -.754E-01 -.785E-01 0.176E+00
   -.249E+02 0.204E+02 -.788E+02   0.244E+02 -.197E+02 0.767E+02   0.371E+00 -.556E+00 0.151E+01
   -.265E+01 0.120E+02 -.280E+02   0.295E+01 -.116E+02 0.276E+02   -.216E+00 -.302E+00 0.316E+00
   -.812E+01 -.267E+01 -.252E+02   0.837E+01 0.283E+01 0.246E+02   -.180E+00 -.116E+00 0.421E+00
   -.181E+02 -.742E+00 -.588E+01   0.170E+02 0.108E+01 0.513E+01   0.124E+01 -.343E+00 0.779E+00
   -.135E+02 -.774E+01 -.589E+01   0.128E+02 0.706E+01 0.484E+01   0.721E+00 0.744E+00 0.110E+01
   -.127E+02 -.770E+01 -.675E+01   0.119E+02 0.694E+01 0.606E+01   0.854E+00 0.823E+00 0.716E+00
   -.764E+01 -.884E+01 -.388E+01   0.760E+01 0.797E+01 0.336E+01   0.361E-01 0.941E+00 0.537E+00
   -.984E+01 -.682E+01 -.849E+01   0.919E+01 0.627E+01 0.754E+01   0.676E+00 0.596E+00 0.998E+00
   -.102E+02 -.561E+01 -.411E+01   0.943E+01 0.488E+01 0.333E+01   0.766E+00 0.793E+00 0.807E+00
   -.120E+02 -.587E+01 -.430E+01   0.112E+02 0.520E+01 0.362E+01   0.863E+00 0.723E+00 0.704E+00
   0.128E+02 0.841E+01 0.576E+01   -.120E+02 -.768E+01 -.485E+01   -.787E+00 -.793E+00 -.953E+00
   0.128E+02 0.478E+01 0.638E+01   -.120E+02 -.418E+01 -.568E+01   -.822E+00 -.645E+00 -.726E+00
   0.121E+02 0.451E+01 0.621E+01   -.113E+02 -.403E+01 -.536E+01   -.865E+00 -.532E+00 -.873E+00
   0.128E+02 0.924E+01 0.547E+01   -.119E+02 -.839E+01 -.475E+01   -.871E+00 -.919E+00 -.741E+00
   0.121E+02 0.835E+01 0.357E+01   -.113E+02 -.768E+01 -.292E+01   -.914E+00 -.727E+00 -.664E+00
   0.105E+02 0.278E+01 0.436E+01   -.970E+01 -.221E+01 -.364E+01   -.860E+00 -.620E+00 -.748E+00
   0.141E+02 0.633E+01 0.655E+01   -.132E+02 -.569E+01 -.575E+01   -.992E+00 -.696E+00 -.832E+00
   0.130E+02 0.765E+01 0.337E+01   -.122E+02 -.711E+01 -.278E+01   -.869E+00 -.583E+00 -.608E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.143E+02 0.204E+02   -.200E+01 0.153E+00 0.138E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.201E+01 0.228E+00 0.305E+00
   -.223E+02 -.123E+02 -.143E+02   0.241E+02 0.127E+02 0.143E+02   -.170E+01 -.446E+00 0.448E-01
   -.218E+02 -.799E+01 -.231E+02   0.241E+02 0.817E+01 0.225E+02   -.227E+01 -.174E+00 0.611E+00
   -.189E+02 -.997E+01 -.184E+02   0.210E+02 0.102E+02 0.176E+02   -.207E+01 -.235E+00 0.732E+00
   -.151E+02 -.139E+02 -.161E+02   0.173E+02 0.141E+02 0.155E+02   -.213E+01 -.184E+00 0.619E+00
   -.171E+02 -.137E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.439E+00 0.554E+00
   -.156E+02 -.109E+02 -.169E+02   0.178E+02 0.113E+02 0.163E+02   -.216E+01 -.377E+00 0.611E+00
   0.193E+02 0.907E+01 0.202E+02   -.214E+02 -.985E+01 -.196E+02   0.211E+01 0.773E+00 -.588E+00
   0.222E+02 0.125E+02 0.196E+02   -.242E+02 -.128E+02 -.184E+02   0.190E+01 0.258E+00 -.114E+01
   0.173E+02 0.153E+02 0.197E+02   -.194E+02 -.152E+02 -.192E+02   0.202E+01 -.506E-01 -.447E+00
   0.200E+02 0.132E+02 0.172E+02   -.219E+02 -.135E+02 -.168E+02   0.192E+01 0.267E+00 -.415E+00
   0.431E+00 0.390E+01 0.216E+02   -.640E+01 -.675E+01 -.200E+02   0.586E+01 0.282E+01 -.158E+01
   0.192E+02 0.103E+02 0.167E+02   -.212E+02 -.106E+02 -.163E+02   0.201E+01 0.283E+00 -.485E+00
   0.207E+02 0.120E+02 0.203E+02   -.229E+02 -.122E+02 -.196E+02   0.217E+01 0.267E+00 -.617E+00
   0.184E+02 0.120E+02 0.172E+02   -.205E+02 -.124E+02 -.166E+02   0.205E+01 0.335E+00 -.599E+00
   -.705E+01 0.222E+01 -.222E+02   0.973E+01 -.327E+01 0.207E+02   -.265E+01 0.105E+01 0.148E+01
   0.616E+01 0.329E+01 -.331E+02   0.517E+00 -.419E+01 0.290E+02   -.658E+01 0.890E+00 0.408E+01
   -.108E+02 0.122E+02 -.239E+02   0.130E+02 -.119E+02 0.216E+02   -.223E+01 -.291E+00 0.224E+01
   -.121E+02 0.669E+01 -.265E+02   0.143E+02 -.651E+01 0.238E+02   -.218E+01 -.175E+00 0.265E+01
   -.844E+01 0.746E+01 -.255E+02   0.106E+02 -.744E+01 0.228E+02   -.210E+01 -.266E-01 0.259E+01
   -.139E+02 0.736E+01 -.300E+02   0.148E+02 -.763E+01 0.264E+02   -.869E+00 0.262E+00 0.354E+01
   -.542E+01 0.115E+02 -.243E+02   0.779E+01 -.113E+02 0.215E+02   -.234E+01 -.241E+00 0.271E+01
   -.575E+01 0.110E+02 -.241E+02   0.796E+01 -.106E+02 0.215E+02   -.218E+01 -.368E+00 0.253E+01
   0.111E+02 -.132E+02 0.271E+02   -.133E+02 0.128E+02 -.247E+02   0.211E+01 0.409E+00 -.237E+01
   0.104E+02 -.848E+01 0.210E+02   -.127E+02 0.842E+01 -.186E+02   0.223E+01 0.525E-01 -.237E+01
   0.517E+01 -.440E+01 0.238E+02   -.757E+01 0.450E+01 -.216E+02   0.237E+01 -.891E-01 -.219E+01
   0.578E+01 -.113E+02 0.262E+02   -.849E+01 0.110E+02 -.235E+02   0.267E+01 0.307E+00 -.261E+01
   0.364E+01 -.154E+02 0.254E+02   -.617E+01 0.145E+02 -.229E+02   0.249E+01 0.900E+00 -.245E+01
   0.679E+01 -.643E+01 0.263E+02   -.916E+01 0.630E+01 -.237E+02   0.232E+01 0.131E+00 -.258E+01
   0.118E+02 -.688E+01 0.275E+02   -.141E+02 0.685E+01 -.246E+02   0.221E+01 0.360E-01 -.281E+01
   0.825E+01 -.105E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.213E+01 0.124E+00 -.269E+01
   0.332E+01 -.142E+02 0.854E+01   -.646E+01 0.138E+02 -.224E+01   0.309E+01 0.331E+00 -.620E+01
   -.553E+01 -.715E+01 -.123E+02   0.234E+01 0.584E+01 0.148E+02   0.315E+01 0.128E+01 -.244E+01
   -.436E+00 -.138E+02 -.158E+02   -.271E+01 0.120E+02 0.179E+02   0.309E+01 0.180E+01 -.203E+01
   0.131E+01 -.195E+02 -.135E+02   -.430E+01 0.172E+02 0.151E+02   0.295E+01 0.223E+01 -.166E+01
   0.173E+01 -.215E+02 -.114E+02   -.487E+01 0.194E+02 0.133E+02   0.309E+01 0.205E+01 -.186E+01
   0.545E+01 -.160E+02 -.129E+02   -.868E+01 0.141E+02 0.148E+02   0.317E+01 0.188E+01 -.183E+01
   0.246E+01 -.132E+02 -.107E+02   -.581E+01 0.112E+02 0.128E+02   0.330E+01 0.195E+01 -.205E+01
   0.106E+01 -.177E+02 -.108E+02   -.454E+01 0.157E+02 0.128E+02   0.342E+01 0.191E+01 -.193E+01
   -.117E+01 0.142E+02 0.159E+02   0.450E+01 -.123E+02 -.175E+02   -.328E+01 -.184E+01 0.163E+01
   -.455E+00 0.155E+02 0.992E+01   0.356E+01 -.135E+02 -.118E+02   -.305E+01 -.200E+01 0.187E+01
   0.145E+02 0.210E+02 0.202E+02   -.694E+01 -.185E+02 -.208E+02   -.744E+01 -.249E+01 0.608E+00
   -.144E+01 0.159E+02 0.102E+02   0.471E+01 -.144E+02 -.123E+02   -.322E+01 -.153E+01 0.204E+01
   0.429E+00 0.158E+02 0.137E+02   0.284E+01 -.139E+02 -.157E+02   -.322E+01 -.186E+01 0.193E+01
   -.266E+01 0.186E+02 0.816E+01   0.597E+01 -.167E+02 -.106E+02   -.326E+01 -.183E+01 0.236E+01
   -.267E+01 0.264E+02 0.147E+02   0.513E+01 -.237E+02 -.160E+02   -.241E+01 -.272E+01 0.126E+01
   -.504E-01 0.157E+02 0.147E+02   0.322E+01 -.136E+02 -.167E+02   -.312E+01 -.211E+01 0.195E+01
   0.675E+02 0.637E+02 -.160E+02   -.794E+02 -.768E+02 0.224E+02   0.963E+01 0.106E+02 -.518E+01
   0.673E+02 0.652E+02 -.234E+02   -.797E+02 -.783E+02 0.298E+02   0.100E+02 0.107E+02 -.519E+01
   0.658E+02 0.690E+02 -.168E+02   -.784E+02 -.819E+02 0.235E+02   0.101E+02 0.105E+02 -.542E+01
   0.653E+02 0.680E+02 -.202E+02   -.779E+02 -.806E+02 0.269E+02   0.102E+02 0.102E+02 -.548E+01
   0.477E+01 0.892E+02 -.282E+02   -.265E+02 -.105E+03 0.342E+02   0.177E+02 0.128E+02 -.483E+01
   0.595E+02 0.639E+02 -.238E+02   -.721E+02 -.771E+02 0.309E+02   0.101E+02 0.107E+02 -.569E+01
   0.640E+02 0.647E+02 -.175E+02   -.768E+02 -.774E+02 0.243E+02   0.104E+02 0.104E+02 -.554E+01
   0.629E+02 0.653E+02 -.230E+02   -.757E+02 -.782E+02 0.293E+02   0.103E+02 0.105E+02 -.516E+01
   -.668E+02 -.650E+02 0.147E+02   0.796E+02 0.778E+02 -.213E+02   -.104E+02 -.104E+02 0.533E+01
   -.678E+02 -.715E+02 0.174E+02   0.804E+02 0.833E+02 -.238E+02   -.102E+02 -.962E+01 0.515E+01
   -.684E+02 -.625E+02 0.199E+02   0.809E+02 0.745E+02 -.262E+02   -.101E+02 -.972E+01 0.509E+01
   -.719E+02 -.483E+02 0.825E+01   0.847E+02 0.603E+02 -.145E+02   -.104E+02 -.975E+01 0.509E+01
   -.635E+02 -.617E+02 0.209E+02   0.762E+02 0.744E+02 -.275E+02   -.102E+02 -.104E+02 0.533E+01
   -.591E+02 -.722E+02 0.242E+02   0.713E+02 0.862E+02 -.308E+02   -.992E+01 -.113E+02 0.542E+01
   -.602E+02 -.714E+02 0.268E+02   0.735E+02 0.846E+02 -.340E+02   -.107E+02 -.107E+02 0.586E+01
   -.586E+02 -.628E+02 0.216E+02   0.714E+02 0.757E+02 -.283E+02   -.103E+02 -.105E+02 0.542E+01
   -.356E+02 -.513E+02 -.741E+02   0.438E+02 0.563E+02 0.899E+02   -.661E+01 -.407E+01 -.128E+02
   -.651E+01 -.462E+02 -.104E+03   0.789E+01 0.561E+02 0.121E+03   -.112E+01 -.803E+01 -.143E+02
   -.359E+02 -.407E+02 -.908E+02   0.432E+02 0.487E+02 0.107E+03   -.592E+01 -.649E+01 -.132E+02
   -.299E+02 -.541E+02 -.899E+02   0.364E+02 0.627E+02 0.106E+03   -.527E+01 -.698E+01 -.133E+02
   -.301E+02 -.525E+02 -.867E+02   0.373E+02 0.605E+02 0.103E+03   -.585E+01 -.649E+01 -.132E+02
   -.294E+02 -.428E+02 -.904E+02   0.371E+02 0.505E+02 0.107E+03   -.619E+01 -.629E+01 -.130E+02
   -.237E+02 -.405E+02 -.838E+02   0.307E+02 0.485E+02 0.997E+02   -.564E+01 -.642E+01 -.129E+02
   -.304E+02 -.459E+02 -.844E+02   0.381E+02 0.536E+02 0.100E+03   -.626E+01 -.623E+01 -.127E+02
   0.313E+02 0.429E+02 0.936E+02   -.381E+02 -.514E+02 -.110E+03   0.546E+01 0.691E+01 0.130E+02
   0.350E+02 0.470E+02 0.819E+02   -.424E+02 -.549E+02 -.980E+02   0.602E+01 0.644E+01 0.130E+02
   0.495E+02 0.533E+02 0.865E+02   -.604E+02 -.596E+02 -.103E+03   0.883E+01 0.508E+01 0.133E+02
   0.359E+02 0.450E+02 0.849E+02   -.441E+02 -.528E+02 -.100E+03   0.665E+01 0.633E+01 0.126E+02
   0.250E+02 0.386E+02 0.888E+02   -.317E+02 -.470E+02 -.104E+03   0.545E+01 0.674E+01 0.124E+02
   0.290E+02 0.532E+02 0.854E+02   -.367E+02 -.611E+02 -.102E+03   0.626E+01 0.643E+01 0.131E+02
   0.357E+02 0.522E+02 0.857E+02   -.431E+02 -.595E+02 -.102E+03   0.602E+01 0.596E+01 0.129E+02
   0.289E+02 0.448E+02 0.915E+02   -.360E+02 -.528E+02 -.108E+03   0.571E+01 0.649E+01 0.132E+02
   -.107E+03 -.909E+01 0.895E+01   0.124E+03 0.128E+02 -.114E+02   -.139E+02 -.301E+01 0.194E+01
   -.828E+02 -.475E+01 -.525E+02   0.109E+03 0.387E+01 0.454E+02   -.211E+02 0.720E+00 0.582E+01
   -.104E+03 -.901E+00 0.736E+01   0.121E+03 0.274E+01 -.962E+01   -.141E+02 -.150E+01 0.181E+01
   -.106E+03 -.383E+01 0.110E+02   0.123E+03 0.533E+01 -.135E+02   -.141E+02 -.122E+01 0.202E+01
   -.102E+03 -.215E+01 0.767E+01   0.119E+03 0.353E+01 -.102E+02   -.141E+02 -.113E+01 0.199E+01
   -.982E+02 -.111E+01 0.860E+01   0.116E+03 0.237E+01 -.108E+02   -.147E+02 -.102E+01 0.171E+01
   -.981E+02 0.227E+01 0.136E+02   0.115E+03 -.787E+00 -.160E+02   -.140E+02 -.121E+01 0.196E+01
   -.971E+02 -.381E+00 0.124E+02   0.114E+03 0.228E+01 -.151E+02   -.140E+02 -.155E+01 0.210E+01
   0.105E+03 -.224E+01 -.390E+01   -.123E+03 0.593E+00 0.575E+01   0.142E+02 0.134E+01 -.146E+01
   0.105E+03 0.342E+01 -.146E+02   -.122E+03 -.516E+01 0.174E+02   0.139E+02 0.142E+01 -.229E+01
   0.101E+03 0.942E+01 -.169E+02   -.118E+03 -.123E+02 0.198E+02   0.134E+02 0.233E+01 -.230E+01
   0.102E+03 0.477E+01 -.548E+01   -.120E+03 -.788E+01 0.823E+01   0.145E+02 0.253E+01 -.219E+01
   0.918E+02 -.118E+02 -.119E+02   -.109E+03 0.109E+02 0.143E+02   0.139E+02 0.738E+00 -.192E+01
   0.982E+02 0.536E+01 -.128E+02   -.115E+03 -.708E+01 0.155E+02   0.138E+02 0.140E+01 -.219E+01
   0.103E+03 0.627E+01 -.592E+01   -.121E+03 -.785E+01 0.836E+01   0.142E+02 0.128E+01 -.195E+01
   0.101E+03 -.201E+01 -.748E+01   -.119E+03 0.814E+00 0.998E+01   0.144E+02 0.972E+00 -.199E+01
   -.657E+02 -.261E+02 -.370E+02   0.727E+02 0.317E+02 0.465E+02   -.564E+01 -.457E+01 -.772E+01
   -.670E+02 -.263E+02 -.488E+02   0.754E+02 0.332E+02 0.545E+02   -.681E+01 -.563E+01 -.462E+01
   -.616E+02 -.235E+02 -.505E+02   0.695E+02 0.285E+02 0.581E+02   -.638E+01 -.410E+01 -.622E+01
   -.649E+02 -.385E+02 -.415E+02   0.746E+02 0.448E+02 0.479E+02   -.782E+01 -.510E+01 -.518E+01
   -.608E+02 -.308E+02 -.428E+02   0.690E+02 0.356E+02 0.507E+02   -.661E+01 -.390E+01 -.641E+01
   -.564E+02 -.190E+02 -.483E+02   0.642E+02 0.229E+02 0.572E+02   -.633E+01 -.320E+01 -.720E+01
   -.589E+02 -.193E+02 -.437E+02   0.667E+02 0.240E+02 0.515E+02   -.634E+01 -.384E+01 -.629E+01
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   0.677E+01 -.670E+02 -.870E+02   -.617E+01 0.810E+02 0.106E+03   -.485E+00 -.114E+02 -.155E+02
   0.413E+01 -.737E+02 -.869E+02   -.398E+01 0.878E+02 0.106E+03   -.112E+00 -.114E+02 -.154E+02
   -.102E+01 0.719E+02 0.908E+02   0.818E+00 -.857E+02 -.110E+03   0.156E+00 0.112E+02 0.153E+02
   0.191E+00 0.678E+02 0.866E+02   -.357E+00 -.817E+02 -.106E+03   0.133E+00 0.113E+02 0.156E+02
   0.102E+02 0.670E+02 0.943E+02   -.136E+02 -.809E+02 -.112E+03   0.271E+01 0.113E+02 0.144E+02
   -.314E+01 0.757E+02 0.872E+02   0.320E+01 -.900E+02 -.106E+03   -.532E-01 0.116E+02 0.155E+02
   -.142E+01 0.725E+02 0.898E+02   0.675E+00 -.864E+02 -.109E+03   0.594E+00 0.113E+02 0.153E+02
   -.119E+02 0.682E+02 0.791E+02   0.122E+02 -.821E+02 -.985E+02   -.264E+00 0.113E+02 0.157E+02
   0.118E+01 0.770E+02 0.911E+02   -.756E+00 -.912E+02 -.110E+03   -.345E+00 0.115E+02 0.153E+02
   0.126E+01 0.706E+02 0.889E+02   -.180E+01 -.838E+02 -.108E+03   0.434E+00 0.107E+02 0.158E+02
   0.126E+02 0.694E+01 -.156E+03   -.181E+02 -.850E+01 0.182E+03   0.450E+01 0.126E+01 -.207E+02
   0.235E+02 0.153E+00 -.152E+03   -.319E+02 -.154E+01 0.177E+03   0.673E+01 0.112E+01 -.199E+02
   0.484E+01 0.125E+02 -.140E+03   -.104E+02 -.132E+02 0.165E+03   0.447E+01 0.526E+00 -.202E+02
   0.862E+01 0.823E+01 -.151E+03   -.146E+02 -.806E+01 0.175E+03   0.482E+01 -.144E+00 -.197E+02
   0.125E+02 0.980E+01 -.146E+03   -.175E+02 -.105E+02 0.171E+03   0.409E+01 0.577E+00 -.200E+02
   0.104E+02 0.745E+01 -.147E+03   -.137E+02 -.861E+01 0.172E+03   0.267E+01 0.931E+00 -.202E+02
   0.144E+02 0.844E+01 -.141E+03   -.194E+02 -.882E+01 0.166E+03   0.408E+01 0.300E+00 -.200E+02
   0.169E+02 0.113E+02 -.147E+03   -.221E+02 -.118E+02 0.172E+03   0.422E+01 0.404E+00 -.203E+02
   -.257E+01 -.136E+02 0.152E+03   0.727E+01 0.138E+02 -.177E+03   -.381E+01 -.192E+00 0.203E+02
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   -.189E+02 -.112E+01 0.149E+03   0.247E+02 0.232E+01 -.174E+03   -.466E+01 -.969E+00 0.201E+02
   -.150E+02 -.998E+01 0.151E+03   0.209E+02 0.110E+02 -.176E+03   -.482E+01 -.809E+00 0.205E+02
   -.135E+02 -.177E+02 0.147E+03   0.164E+02 0.167E+02 -.172E+03   -.240E+01 0.779E+00 0.198E+02
   -.114E+02 -.850E+01 0.148E+03   0.162E+02 0.917E+01 -.173E+03   -.388E+01 -.533E+00 0.202E+02
   -.877E+01 -.636E+01 0.148E+03   0.139E+02 0.715E+01 -.173E+03   -.419E+01 -.636E+00 0.199E+02
   -.139E+02 -.101E+02 0.146E+03   0.192E+02 0.107E+02 -.171E+03   -.423E+01 -.493E+00 0.200E+02
   -.112E+03 0.376E+02 -.511E+01   0.132E+03 -.440E+02 0.885E+01   -.163E+02 0.519E+01 -.301E+01
   -.105E+03 0.385E+02 -.131E+02   0.125E+03 -.450E+02 0.168E+02   -.161E+02 0.533E+01 -.297E+01
   -.870E+02 0.871E+02 0.329E+02   0.115E+03 -.886E+02 -.271E+02   -.225E+02 0.114E+01 -.473E+01
   -.111E+03 0.432E+02 -.762E+01   0.131E+03 -.501E+02 0.115E+02   -.161E+02 0.567E+01 -.315E+01
   -.106E+03 0.430E+02 -.167E+01   0.126E+03 -.495E+02 0.470E+01   -.162E+02 0.524E+01 -.244E+01
   -.108E+03 0.460E+02 -.747E+01   0.128E+03 -.529E+02 0.112E+02   -.161E+02 0.561E+01 -.297E+01
   -.107E+03 0.497E+02 -.569E+01   0.128E+03 -.572E+02 0.868E+01   -.169E+02 0.611E+01 -.242E+01
   -.105E+03 0.423E+02 -.592E+01   0.125E+03 -.491E+02 0.928E+01   -.163E+02 0.553E+01 -.271E+01
   0.108E+03 -.408E+02 0.200E+02   -.126E+03 0.471E+02 -.244E+02   0.146E+02 -.515E+01 0.355E+01
   0.105E+03 -.313E+02 0.504E+01   -.125E+03 0.371E+02 -.784E+01   0.160E+02 -.469E+01 0.225E+01
   0.107E+03 -.385E+02 0.490E+01   -.127E+03 0.452E+02 -.829E+01   0.162E+02 -.547E+01 0.273E+01
   0.106E+03 -.424E+02 0.658E+01   -.126E+03 0.485E+02 -.102E+02   0.161E+02 -.496E+01 0.293E+01
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   0.107E+03 -.481E+02 0.618E+01   -.127E+03 0.546E+02 -.982E+01   0.166E+02 -.531E+01 0.293E+01
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   -.736E+02 -.486E+02 0.700E+02   0.877E+02 0.552E+02 -.836E+02   -.113E+02 -.535E+01 0.110E+02
   -.767E+02 -.335E+02 0.717E+02   0.907E+02 0.403E+02 -.856E+02   -.113E+02 -.550E+01 0.113E+02
   -.752E+02 -.495E+02 0.768E+02   0.892E+02 0.562E+02 -.898E+02   -.113E+02 -.544E+01 0.106E+02
   -.728E+02 -.502E+02 0.761E+02   0.858E+02 0.563E+02 -.898E+02   -.106E+02 -.488E+01 0.111E+02
   -.746E+02 -.437E+02 0.759E+02   0.884E+02 0.502E+02 -.898E+02   -.112E+02 -.527E+01 0.113E+02
   -.713E+02 -.438E+02 0.743E+02   0.852E+02 0.502E+02 -.879E+02   -.112E+02 -.520E+01 0.110E+02
   -.717E+02 -.504E+02 0.771E+02   0.855E+02 0.573E+02 -.904E+02   -.111E+02 -.557E+01 0.107E+02
   0.777E+02 0.438E+02 -.762E+02   -.915E+02 -.497E+02 0.905E+02   0.112E+02 0.479E+01 -.115E+02
   0.756E+02 0.463E+02 -.647E+02   -.880E+02 -.522E+02 0.773E+02   0.100E+02 0.474E+01 -.102E+02
   0.716E+02 0.533E+02 -.729E+02   -.852E+02 -.602E+02 0.864E+02   0.110E+02 0.556E+01 -.109E+02
   0.692E+02 0.503E+02 -.726E+02   -.828E+02 -.575E+02 0.861E+02   0.110E+02 0.585E+01 -.110E+02
   0.767E+02 0.460E+02 -.770E+02   -.907E+02 -.528E+02 0.908E+02   0.113E+02 0.555E+01 -.111E+02
   0.611E+02 0.403E+02 -.770E+02   -.760E+02 -.458E+02 0.886E+02   0.121E+02 0.445E+01 -.937E+01
   0.755E+02 0.502E+02 -.744E+02   -.894E+02 -.568E+02 0.881E+02   0.112E+02 0.530E+01 -.111E+02
   0.767E+02 0.475E+02 -.738E+02   -.907E+02 -.542E+02 0.873E+02   0.113E+02 0.543E+01 -.109E+02
   -.189E+02 -.276E+02 -.572E+01   0.187E+02 0.269E+02 0.524E+01   0.213E+00 0.574E+00 0.470E+00
 -----------------------------------------------------------------------------------------------
   0.387E+01 -.866E+00 0.101E+02   0.625E-12 -.188E-12 -.586E-12   -.384E+01 0.103E+01 -.924E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58282      2.55441      4.98844        -0.000241     -0.000898     -0.000074
      1.61244     -1.00617     11.86004        -0.000464      0.000428      0.000705
      1.73567     10.31036      4.94714         0.003327     -0.001590     -0.001250
     -0.18964      6.50411     11.88836        -0.001414      0.000308      0.000623
     10.92714      2.63246      4.98475        -0.000001     -0.000193      0.000025
      8.94436     -1.00827     11.83926        -0.000418     -0.000953     -0.000591
      9.20574     10.17924      4.97520         0.000497     -0.001700      0.000282
      7.14912      6.51009     11.84883        -0.000291     -0.000347     -0.000419
     -0.00744      1.19873      1.91455        -0.000717      0.000422     -0.000290
     -1.96849     -2.42367      8.76372         0.003326      0.000977     -0.000778
     -1.87036      8.75788      1.90680        -0.000080      0.000570      0.000505
     -3.84788      5.09345      8.78202         0.000970      0.000963     -0.000811
      7.17898      1.16962      1.96814        -0.001341     -0.001233      0.001221
      5.27063     -2.36923      8.64972         0.000136     -0.000024     -0.000830
      5.45769      8.74576      1.91068        -0.000050     -0.000332     -0.000715
      3.45508      5.07100      8.77202        -0.000306      0.000153      0.000195
      1.86711     -5.26428     12.33404         0.000558      0.000442      0.000925
      2.02812      5.95118      5.47546         0.000288      0.000244      0.000364
      0.05141      2.30331     12.33807        -0.000366      0.001133      0.001053
     11.23453     -1.60938      5.45952         0.001342     -0.001716     -0.001188
      9.16859     -5.24018     12.33144        -0.000657     -0.000190      0.001103
      9.35890      5.93346      5.45953         0.000212      0.000190     -0.000447
      7.38197      2.27895     12.34611         0.000688     -0.001921      0.000336
     -0.29614      5.45263      1.41835        -0.000986      0.000225     -0.000013
     -2.27664      1.82512      8.29034         0.000125      0.000829      0.000340
     -2.12417     12.94578      1.40323        -0.001275      0.000159     -0.000340
     -4.09702      9.27213      8.30428        -0.000221     -0.000601      0.000232
      7.01355      5.44044      1.43050        -0.000949     -0.000126      0.001531
      5.03287      1.78091      8.31365         0.000397     -0.000582      0.000699
      5.23229     12.95851      1.42120        -0.000468     -0.001029     -0.000313
      3.21782      9.34841      8.27704         0.000101     -0.000066     -0.000860
      3.82513      5.41361      1.15005        -0.000292     -0.000810      0.000215
      1.82403      1.75891      8.09141         0.000767      0.002422      0.000180
      2.01777     12.91810      1.19289        -0.001230      0.000844      0.000381
      0.00749      9.31375      8.00947         0.001114      0.001712      0.001476
     11.15742      5.38927      1.17266        -0.000221     -0.000075      0.000609
      9.19598      1.74251      8.06434        -0.003610     -0.000804      0.004194
      9.34788     12.92160      1.15121        -0.001751     -0.000837     -0.000884
      7.36318      9.24167      8.06474         0.001467     -0.001237      0.000218
     -0.23074     -1.52174      5.71428         0.000975      0.000805      0.000339
     -2.28693     -5.15904     12.54342        -0.000280      0.000334     -0.001242
     -2.10244      5.97884      5.70576         0.002142      0.003624     -0.001302
     -4.07242      2.34221     12.58130        -0.006178     -0.001991     -0.002771
      7.13447     -1.56431      5.72874        -0.003886     -0.006623      0.000147
      5.04681     -5.19700     12.60488        -0.000661      0.000839     -0.000465
      5.22045      5.99051      5.71938         0.000174     -0.000918      0.001081
      3.24671      2.34180     12.58316        -0.000182     -0.000425     -0.002956
      3.76751      2.44906      1.01817        -0.000697      0.001132      0.000500
      1.76267     -1.20537      8.07506         0.000497     -0.001261     -0.001961
      1.97720      9.93738      1.07740         0.001679     -0.007286     -0.008910
     -0.03528      6.32173      7.95886        -0.000322      0.000593     -0.000496
     11.10668      2.40083      1.08339         0.000194     -0.001089      0.000048
      9.23310     -1.24110      7.97298        -0.007072     -0.002784      0.002198
      9.29582      9.93229      1.07270        -0.006627      0.000508      0.008570
      7.31382      6.26527      7.95705         0.001948     -0.002060      0.000940
     -0.22608      1.45897      5.81180        -0.003167      0.001978      0.004234
     -2.22722     -2.18348     12.66432        -0.000033     -0.000262      0.000010
     -2.07952      8.95890      5.78035        -0.005148      0.001153      0.002430
     -4.02655      5.30856     12.69310        -0.000778      0.000059      0.000426
      7.08857      1.43364      5.82693         0.000898     -0.001263     -0.002355
      5.09779     -2.20918     12.69560        -0.010637     -0.003297     -0.012369
      5.28684      8.97921      5.80372         0.001032     -0.001056      0.000233
      3.28640      5.32946     12.66584        -0.001050     -0.000291      0.000133
      3.60672     -0.16188      2.70840        -0.000926     -0.000034     -0.000683
      1.60250     -3.84269      9.63157         0.000982      0.002357     -0.002236
      1.83232      7.32697      2.73981         0.000678     -0.000759     -0.002202
     -0.15413      3.71515      9.62478         0.003110      0.008382     -0.007171
     10.96137     -0.20693      2.74730        -0.000467     -0.000836     -0.000681
      8.98117     -3.85165      9.62181        -0.000482     -0.001512      0.000684
      9.15542      7.31611      2.74136        -0.004217      0.003807      0.002347
      7.16838      3.65034      9.62524         0.000134      0.000398      0.001751
     -0.09259      4.06676      4.14342         0.000969      0.002536     -0.000781
     -2.08004      0.43116     11.00578         0.001126      0.000037     -0.000283
     -1.90820     11.52832      4.09693         0.000337      0.003612     -0.000292
     -3.88253      7.91828     11.02187        -0.001357      0.000131     -0.000725
      7.21511      4.05677      4.15499        -0.000465     -0.000998      0.001067
      5.25299      0.40393     11.03530        -0.002050     -0.001059      0.000910
      5.53824     11.58056      4.12171         0.002307     -0.002284     -0.001321
      3.43669      7.93764     10.99827        -0.000326      0.001006     -0.000090
     -1.75416     -1.98313      5.83749         0.003190     -0.000432     -0.003374
     -3.80708     -5.62085     12.68250        -0.000158     -0.000423     -0.000905
     -3.62871      5.53284      5.84416         0.000285     -0.000428     -0.002343
     -5.59893      1.90298     12.72450         0.002804     -0.001307     -0.000349
      5.70128     -2.16268      5.92298         0.002844     -0.000492      0.000024
      3.52649     -5.66203     12.74193        -0.000731     -0.000488      0.000188
      3.69291      5.55986      5.86727         0.000366      0.000497      0.001848
      1.71871      1.90242     12.71193        -0.000517      0.001795      0.000089
      5.35489      5.85128      1.02572        -0.000544      0.000867      0.000069
      3.36151      2.16284      7.95829         0.000044      0.001714      0.000062
      3.55542     13.33512      1.05834         0.000759     -0.000430      0.001845
      1.54594      9.71774      7.89818         0.000183      0.001017     -0.001110
     12.68355      5.83336      1.03715        -0.000523      0.000447     -0.000313
     10.70747      2.23869      7.91531         0.000700      0.000733      0.000639
     10.86819     13.37196      0.99130         0.002082      0.001775     -0.001074
      8.89051      9.67340      7.92693        -0.001340     -0.001401      0.001270
      3.90549      1.37726      2.20112        -0.000416      0.000100      0.000957
      1.71183     -2.23827      9.33670        -0.000526      0.000127      0.000476
      2.10026      8.88909      2.30927        -0.000143     -0.001328      0.001697
      0.08055      5.29325      9.21690        -0.001685     -0.001248      0.000027
     11.22749      1.36355      2.32883        -0.000937     -0.000208      0.000704
      9.31592     -2.29381      9.21204         0.001915     -0.002145     -0.000759
      9.41137      8.88262      2.30834         0.000161      0.000568     -0.001471
      7.44904      5.21157      9.18722         0.001067     -0.002367      0.000840
     -0.33983      2.49877      4.56553         0.000040      0.000769     -0.000298
     -2.35097     -1.13286     11.43212         0.000764      0.000668     -0.002139
     -2.30579      9.97286      4.53498         0.000562      0.003727      0.001542
     -4.17337      6.36346     11.46576        -0.000981     -0.000142      0.001284
      6.97296      2.49162      4.59134         0.001301      0.000411      0.000809
      4.96940     -1.15578     11.46710        -0.001847      0.000338      0.001228
      5.21428     10.02537      4.56207         0.000858     -0.001268     -0.001318
      3.17100      6.36601     11.41770        -0.000182      0.000883     -0.000032
      5.02796      2.39759      0.06183        -0.001430     -0.000680     -0.000008
      3.10742     -1.32859      7.29763        -0.001624      0.000305     -0.001914
      3.23982      9.86661      0.11572        -0.001638      0.001098      0.002784
      1.22842      6.22647      7.00239         0.000359      0.000515     -0.000297
     12.36095      2.31498      0.11373        -0.000462     -0.000484      0.001210
     10.49843     -1.34320      7.01873        -0.000359     -0.001763     -0.001906
     10.55257      9.84224      0.11053         0.002817     -0.002133     -0.000928
      8.56799      6.19643      6.98809         0.002025     -0.002430      0.000757
     -1.50003      1.55164      6.75736         0.000832      0.002355     -0.001038
     -3.47526     -2.10980     13.64276         0.000483      0.001642      0.000727
     -3.31494      8.99375      6.77896         0.002049     -0.000072     -0.001047
     -5.29518      5.34189     13.63961        -0.000767     -0.001366      0.000640
      5.83587      1.54254      6.79195         0.000191     -0.001715      0.000930
      3.84920     -2.12860     13.66992         0.000333     -0.000877      0.003093
      4.02406      9.06836      6.75768        -0.000409     -0.000096     -0.000947
      2.02543      5.41704     13.62565        -0.000755      0.000300     -0.000875
      4.85529     -1.05831      2.12157        -0.000451      0.000153      0.000706
      2.84396     -4.63946      8.92818        -0.000169      0.001411      0.000439
      3.05751      6.46437      2.09453        -0.001166     -0.000092      0.000201
      1.09232      2.88096      8.99392         0.000766      0.001242      0.001523
     12.18651     -1.07040      2.10730        -0.000807      0.001701      0.001535
     10.19741     -4.75857      9.02477        -0.000138     -0.004354      0.003355
     10.38120      6.44128      2.11312         0.000026     -0.001123     -0.000225
      8.39374      2.76217      9.01816         0.000330     -0.003861      0.001417
     -1.33495      4.92005      4.76662         0.001592      0.003594     -0.001739
     -3.31556      1.29111     11.62879         0.000451      0.000285     -0.002239
     -3.06580     12.47366      4.76814         0.009230      0.005979      0.003016
     -5.10158      8.82631     11.61199         0.000494      0.001357     -0.000623
      5.99025      4.93446      4.77881        -0.000279     -0.000208      0.001095
      4.02846      1.29134     11.64921         0.000538      0.001195      0.000531
      7.99981     -2.49288      4.73191         0.002678     -0.001571     -0.002070
      2.21827      8.80172     11.64866         0.000050      0.000800     -0.001161
      3.63794     -0.05305      4.27524        -0.001333     -0.000579     -0.000466
      1.74892     -3.95062     11.21754        -0.000206      0.000168      0.001167
      1.92166      7.26477      4.33399         0.000561      0.002131      0.000925
     -0.07367      3.64499     11.22404        -0.000884     -0.000499      0.003888
     11.05628     -0.27104      4.34432        -0.000659     -0.001079     -0.000392
      9.03343     -3.89975     11.22345        -0.001407     -0.001302     -0.000036
      9.24869      7.26713      4.33854        -0.000553     -0.001194      0.001472
      7.25089      3.61001     11.22414         0.000599     -0.000925      0.001005
     -0.17283      4.12312      2.54396         0.000553      0.000967     -0.001095
     -2.15689      0.49116      9.40949         0.002172      0.000339     -0.000634
     -2.09744     11.59275      2.49735        -0.000767      0.000460      0.001000
     -3.96039      7.93678      9.42281         0.000579     -0.001001      0.000778
      7.11784      4.10850      2.55601        -0.001217     -0.000302      0.001592
      5.18702      0.46108      9.44095        -0.001113     -0.000324      0.000355
      5.43643     11.61337      2.51896        -0.000052     -0.000639     -0.000916
      3.34209      8.00970      9.40308         0.000241     -0.000319     -0.000482
      3.65459      3.90942      1.72919        -0.000626     -0.000285     -0.000167
      1.57636      0.28921      8.73111         0.001538      0.001986     -0.000088
      1.86066     11.40436      1.76420        -0.002655      0.002653      0.001445
     -0.16897      7.80619      8.61139        -0.000086      0.002663     -0.000554
     11.00265      3.87947      1.75820         0.000020     -0.000308     -0.000714
      9.12973      0.23302      8.66264         0.001043     -0.000157     -0.001189
      9.19285     11.41251      1.73665        -0.000245     -0.000217     -0.002111
      7.20615      7.73127      8.65137         0.002131     -0.002394      0.000015
     -0.11180     -0.00759      5.12499         0.000163      0.003916      0.000613
     -2.13823     -3.64814     11.95818        -0.002233      0.001474      0.001488
     -1.94291      7.47867      5.10805        -0.001072      0.002203     -0.001955
     -3.89679      3.84544     11.98828         0.000240     -0.000115      0.000899
      7.19239     -0.03231      5.14751         0.002401      0.000429      0.000440
      5.19464     -3.68674     12.02439        -0.000935      0.002644      0.001989
      5.38651      7.49752      5.13060         0.000926     -0.001118      0.000899
      3.39974      3.85046     11.99524         0.000323      0.001256     -0.000223
      1.30466      4.54386      4.74319         0.001088      0.000896     -0.001568
     -0.67930      0.89959     11.60751         0.000224      0.000352     -0.000225
     -0.45973     11.84800      4.59718         0.006889     -0.001928     -0.005878
     -2.47055      8.35811     11.62138         0.000708     -0.000807      0.000072
      8.62814      4.53065      4.72676         0.000008     -0.000259      0.000570
      6.66386      0.85945     11.62969        -0.000469     -0.001242      0.001028
      6.96870     11.99636      4.70356         0.002714     -0.002207     -0.002503
      4.84840      8.38963     11.59071        -0.001997     -0.002188     -0.001118
      2.22304     -0.66846      2.07311        -0.000366      0.000478     -0.001462
      0.20739     -4.36130      9.05348         0.002831      0.000470      0.001801
      0.42307      6.86287      2.14904        -0.000257      0.001203      0.000711
     -1.55171      3.23108      9.02700        -0.001060      0.000111      0.000487
      9.55348     -0.66569      2.15306        -0.000537     -0.001048     -0.000283
      7.57384     -4.29226      9.01297         0.000234     -0.000563     -0.000707
      7.74430      6.84680      2.16319        -0.000634      0.000300      0.000277
      5.75516      3.19941      9.04219         0.001056     -0.001122     -0.000744
      1.15505      1.77943      6.60479        -0.000674      0.002252      0.000340
     -0.82217     -1.87089     13.42387         0.000060      0.000588      0.000202
     -0.67766      9.30098      6.53082         0.001113      0.001013     -0.000060
     -2.63039      5.63008     13.46320        -0.000620      0.000633      0.000936
      8.49515      1.74288      6.59518         0.000584     -0.001152      0.001501
      6.50493     -1.89860     13.45282         0.002295      0.000984      0.002211
      6.68160      9.26792      6.58874         0.000445     -0.000437      0.001251
      4.68128      5.64408     13.43630        -0.000919      0.001259     -0.000560
      2.35990      2.15120      0.26052        -0.001600      0.000500     -0.000382
      0.41331     -1.51283      7.20412         0.000590      0.002897      0.003686
      0.58449      9.61961      0.29883         0.002694     -0.001558      0.001457
     -1.42348      5.96865      7.18630        -0.000741      0.003173     -0.002173
      9.70613      2.08479      0.32174         0.000033     -0.000563      0.000815
      7.86031     -1.52172      7.18884         0.001988     -0.002971     -0.000012
      7.89347      9.62407      0.30616         0.000908     -0.000222     -0.000140
      5.91048      5.96086      7.19596         0.000660     -0.001654      0.000696
      3.84916     -1.56495      5.49491         0.000975     -0.001117     -0.000593
 -----------------------------------------------------------------------------------
    total drift:                                0.035695      0.037086      0.059026


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49954091 eV

  energy  without entropy=    -2093.49954091  energy(sigma->0) =    -2093.49954091

 d Force = 0.1696683E-04[ 0.997E-05, 0.240E-04]  d Energy = 0.1485101E-04 0.212E-05
 d Force =-0.1285196E-01[-0.129E-01,-0.129E-01]  d Ewald  =-0.1285225E-01 0.285E-06


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


    POTLOK:  cpu time      2.8757: real time      2.8849


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.101E-03   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.0456
 eigenvalue spectrum of G is  7.5988  0.0563  0.2637  0.2637


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


    WAVPRE:  cpu time      5.7032: real time      7.2406
    FEWALD:  cpu time      0.0130: real time      0.0132

 real space projection operators:
  total allocation   :      20738.65 KBytes
  max/ min on nodes  :       1243.71        469.39

    ORTHCH:  cpu time      0.5847: real time      0.5883
    POTLOK:  cpu time      2.8773: real time      2.8876
    EDDIAG:  cpu time    302.4398: real time    303.8143
    CHARGE:  cpu time      0.1738: real time      0.1746
 writing wavefunctions
     LOOP+:  cpu time   4477.4796: real time   4507.8872


--------------------------------------- Ionic step       22  -------------------------------------------




--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1774: real time      0.1783
    SETDIJ:  cpu time      2.6920: real time      2.7022
    TRIAL :  cpu time    280.8424: real time    282.3112
    CORREC:  cpu time    282.0185: real time    283.2385
    CHARGE:  cpu time      0.1699: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time    565.9133: real time    568.6140

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3343721E-04  (-0.3627230E-04)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298879 magnetization       2.8715117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.78507248
  -Hartree energ DENC   =    -27092.43210080
  -exchange      EXHF   =      4808.53038921
  -V(xc)+E(xc)   XCENC  =      1971.02044913
  PAW double counting   =    319221.73369157  -318344.12121379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22336871
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49950677 eV

  energy without entropy =    -2093.49950677  energy(sigma->0) =    -2093.49950677
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1831: real time      0.1840
    SETDIJ:  cpu time      2.6843: real time      2.6926
    TRIAL :  cpu time    281.3352: real time    282.6048
    CORREC:  cpu time    281.3617: real time    282.5766
    CHARGE:  cpu time      0.1702: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time    565.7356: real time    568.2407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3627531E-04  (-0.7056277E-05)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3299041 magnetization       2.8715147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.78507248
  -Hartree energ DENC   =    -27092.42912298
  -exchange      EXHF   =      4808.53023249
  -V(xc)+E(xc)   XCENC  =      1971.02037791
  PAW double counting   =    319221.74662721  -318344.13403636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22626794
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49954305 eV

  energy without entropy =    -2093.49954305  energy(sigma->0) =    -2093.49954305
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1834: real time      0.1842
    SETDIJ:  cpu time      2.6808: real time      2.6900
    TRIAL :  cpu time    287.2228: real time    288.4643
    CORREC:  cpu time    336.5751: real time    338.0401
    CHARGE:  cpu time      1.1350: real time      1.1392
    --------------------------------------------
      LOOP:  cpu time    627.7981: real time    630.5258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7056881E-05  (-0.1518771E-05)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3299034 magnetization       2.8715141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.78507248
  -Hartree energ DENC   =    -27092.43237364
  -exchange      EXHF   =      4808.53047194
  -V(xc)+E(xc)   XCENC  =      1971.02048623
  PAW double counting   =    319221.86324422  -318344.25078942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22323604
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49955010 eV

  energy without entropy =    -2093.49955010  energy(sigma->0) =    -2093.49955010
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2579: real time      0.2589
    SETDIJ:  cpu time      2.6876: real time      2.6957
    TRIAL :  cpu time    276.1870: real time    277.4371
    CORREC:  cpu time    278.1165: real time    279.4163
    CHARGE:  cpu time      0.1683: real time      0.1691
    --------------------------------------------
      LOOP:  cpu time    557.4820: real time    560.0499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1518488E-05  (-0.3658798E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3299033 magnetization       2.8715135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.78507248
  -Hartree energ DENC   =    -27092.43173454
  -exchange      EXHF   =      4808.53044630
  -V(xc)+E(xc)   XCENC  =      1971.02046665
  PAW double counting   =    319221.82722624  -318344.21472174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22388115
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49955162 eV

  energy without entropy =    -2093.49955162  energy(sigma->0) =    -2093.49955162
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1827: real time      0.1836
    SETDIJ:  cpu time      2.7413: real time      2.7510
    TRIAL :  cpu time    365.7930: real time    371.3979
    CORREC:  cpu time    306.0915: real time    313.6350
    EDDIAG:  cpu time    326.5050: real time    333.2449
    CHARGE:  cpu time      1.2224: real time      1.2273
    --------------------------------------------
      LOOP:  cpu time   1002.5369: real time   1022.4510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3656296E-06  (-0.1137865E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3299045 magnetization       2.8715133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.78507248
  -Hartree energ DENC   =    -27092.43143757
  -exchange      EXHF   =      4808.53046050
  -V(xc)+E(xc)   XCENC  =      1971.02045563
  PAW double counting   =    319221.83695209  -318344.22444278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22415667
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49955199 eV

  energy without entropy =    -2093.49955199  energy(sigma->0) =    -2093.49955199
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9751


 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  -5.0354       2  -5.2476       3  -4.6997       4  -5.3181       5  -5.3597
       6  -5.3618       7  -5.2085       8  -5.3656       9  -5.3321      10  -5.2382
      11  -5.2824      12  -5.3389      13  -5.3471      14  -4.7274      15  -5.3489
      16  -5.3456      17 -70.7502      18 -70.8658      19 -70.9338      20 -70.8034
      21 -70.9005      22 -70.9069      23 -70.9033      24 -70.9338      25 -70.9013
      26 -70.7004      27 -70.8043      28 -70.9160      29 -70.8035      30 -70.9159
      31 -70.8560      32 -82.1249      33 -82.0206      34 -82.0557      35 -82.0580
      36 -82.1775      37 -82.1280      38 -82.1185      39 -82.0802      40 -81.8728
      41 -82.1350      42 -82.1106      43 -82.1400      44 -81.3989      45 -82.1359
      46 -82.1307      47 -82.1697      48 -81.9126      49 -81.4325      50 -82.1039
      51 -82.1249      52 -82.1559      53 -81.9502      54 -82.1448      55 -82.1405
      56 -82.0490      57 -82.1684      58 -81.9820      59 -82.0956      60 -82.0047
      61 -82.1180      62 -82.0706      63 -82.1627      64 -81.1451      65 -81.6022
      66 -81.7558      67 -81.8027      68 -81.7869      69 -81.7444      70 -81.8293
      71 -81.8025      72 -81.7680      73 -81.7887      74 -81.0915      75 -81.8098
      76 -81.7898      77 -81.7668      78 -81.6453      79 -81.7985      80 -63.3482
      81 -63.5731      82 -63.5657      83 -63.5844      84 -62.2061      85 -63.5663
      86 -63.5315      87 -63.5935      88 -63.5809      89 -63.4623      90 -63.5321
      91 -63.4116      92 -63.5943      93 -63.5650      94 -63.4967      95 -63.4998
      96 -64.0252      97 -64.0630      98 -64.3405      99 -64.3937     100 -64.3951
     101 -64.3114     102 -64.4095     103 -64.4176     104 -64.3404     105 -64.3993
     106 -64.0836     107 -64.3974     108 -64.3281     109 -64.3545     110 -64.3134
     111 -64.4158     112 -63.3669     113 -62.2034     114 -63.4776     115 -63.4520
     116 -63.4989     117 -63.3848     118 -63.4747     119 -63.4992     120 -63.4366
     121 -63.5148     122 -63.3743     123 -63.3872     124 -63.3407     125 -63.4615
     126 -63.3623     127 -63.4972     128 -64.0162     129 -64.1514     130 -64.2685
     131 -64.2318     132 -64.2628     133 -64.2230     134 -64.3154     135 -64.2901
     136 -64.2712     137 -64.2843     138 -63.9283     139 -64.3080     140 -64.2649
     141 -64.2896     142 -63.9230     143 -64.2735     144 -62.0236     145 -63.0982
     146 -63.1734     147 -63.2918     148 -63.2295     149 -63.2199     150 -63.2666
     151 -63.2717     152 -63.2590     153 -63.2430     154 -62.9258     155 -63.2512
     156 -63.2472     157 -63.1583     158 -63.1975     159 -63.2186     160 -64.2100
     161 -64.0130     162 -64.2057     163 -64.2035     164 -64.3114     165 -64.2265
     166 -64.2649     167 -64.2690     168 -64.1224     169 -64.2962     170 -64.1966
     171 -64.2775     172 -63.9664     173 -64.2513     174 -64.2480     175 -64.3190
     176 -63.1974     177 -63.2536     178 -61.9108     179 -63.2644     180 -63.2449
     181 -63.2456     182 -63.1396     183 -63.2509     184 -62.9650     185 -63.1404
     186 -63.2341     187 -63.2659     188 -63.2246     189 -63.1557     190 -63.2624
     191 -63.2047     192 -64.2575     193 -64.3885     194 -64.1955     195 -64.3259
     196 -64.3083     197 -64.3668     198 -64.2933     199 -64.3724     200 -64.3092
     201 -64.0537     202 -64.3632     203 -64.3400     204 -64.3558     205 -63.9971
     206 -64.3786     207 -64.3640     208 -36.5497



 E-fermi :   2.3203     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2953395660

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7819      1.00000
      3     -23.7384      1.00000
      4     -23.6812      1.00000
      5     -23.6707      1.00000
      6     -23.6445      1.00000
      7     -23.5525      1.00000
      8     -23.5019      1.00000
      9     -23.4012      1.00000
     10     -23.3692      1.00000
     11     -23.3398      1.00000
     12     -23.3125      1.00000
     13     -23.2931      1.00000
     14     -23.2599      1.00000
     15     -23.2325      1.00000
     16     -23.2151      1.00000
     17     -23.1045      1.00000
     18     -23.0721      1.00000
     19     -23.0507      1.00000
     20     -23.0371      1.00000
     21     -23.0275      1.00000
     22     -23.0090      1.00000
     23     -23.0003      1.00000
     24     -22.9741      1.00000
     25     -22.9215      1.00000
     26     -22.8888      1.00000
     27     -22.8767      1.00000
     28     -22.8697      1.00000
     29     -22.6588      1.00000
     30     -22.6076      1.00000
     31     -22.5789      1.00000
     32     -22.5185      1.00000
     33     -22.4802      1.00000
     34     -22.4267      1.00000
     35     -22.4090      1.00000
     36     -22.3730      1.00000
     37     -22.3614      1.00000
     38     -22.3302      1.00000
     39     -22.3054      1.00000
     40     -22.2954      1.00000
     41     -22.2832      1.00000
     42     -22.2715      1.00000
     43     -22.2315      1.00000
     44     -22.1957      1.00000
     45     -21.9341      1.00000
     46     -21.9298      1.00000
     47     -21.9294      1.00000
     48     -21.9190      1.00000
     49     -21.9132      1.00000
     50     -21.9117      1.00000
     51     -21.8965      1.00000
     52     -21.8947      1.00000
     53     -21.8929      1.00000
     54     -21.8927      1.00000
     55     -21.8727      1.00000
     56     -21.8707      1.00000
     57     -21.8511      1.00000
     58     -21.8176      1.00000
     59     -21.7749      1.00000
     60     -21.7591      1.00000
     61     -21.7388      1.00000
     62     -21.7258      1.00000
     63     -21.7074      1.00000
     64     -21.6904      1.00000
     65     -21.6300      1.00000
     66     -21.5862      1.00000
     67     -21.5684      1.00000
     68     -21.5602      1.00000
     69     -21.5441      1.00000
     70     -21.4863      1.00000
     71     -21.4711      1.00000
     72     -21.4648      1.00000
     73     -21.4550      1.00000
     74     -21.4421      1.00000
     75     -21.4312      1.00000
     76     -21.4107      1.00000
     77     -21.3844      1.00000
     78     -21.3699      1.00000
     79     -21.3497      1.00000
     80     -21.3059      1.00000
     81     -21.2554      1.00000
     82     -21.2172      1.00000
     83     -21.1930      1.00000
     84     -21.1628      1.00000
     85     -21.1427      1.00000
     86     -21.1388      1.00000
     87     -21.1304      1.00000
     88     -21.1084      1.00000
     89     -21.1042      1.00000
     90     -21.0945      1.00000
     91     -21.0874      1.00000
     92     -21.0767      1.00000
     93     -21.0706      1.00000
     94     -21.0577      1.00000
     95     -21.0492      1.00000
     96     -21.0450      1.00000
     97     -21.0377      1.00000
     98     -21.0261      1.00000
     99     -21.0203      1.00000
    100     -21.0161      1.00000
    101     -21.0078      1.00000
    102     -20.9859      1.00000
    103     -20.9818      1.00000
    104     -20.9802      1.00000
    105     -20.9612      1.00000
    106     -20.9535      1.00000
    107     -20.9354      1.00000
    108     -20.9082      1.00000
    109     -20.8531      1.00000
    110     -20.8475      1.00000
    111     -20.8192      1.00000
    112     -20.8179      1.00000
    113     -20.8035      1.00000
    114     -20.7992      1.00000
    115     -20.7880      1.00000
    116     -20.7407      1.00000
    117     -20.6864      1.00000
    118     -20.6741      1.00000
    119     -20.6431      1.00000
    120     -20.6336      1.00000
    121     -20.6208      1.00000
    122     -20.6198      1.00000
    123     -20.6152      1.00000
    124     -20.6036      1.00000
    125     -20.0035      1.00000
    126     -19.8945      1.00000
    127     -19.7274      1.00000
    128     -19.5789      1.00000
    129     -13.6475      1.00000
    130     -13.6409      1.00000
    131     -13.6379      1.00000
    132     -13.6266      1.00000
    133     -13.6236      1.00000
    134     -13.6223      1.00000
    135     -13.6199      1.00000
    136     -13.6170      1.00000
    137     -13.6130      1.00000
    138     -13.6116      1.00000
    139     -13.6092      1.00000
    140     -13.6030      1.00000
    141     -13.5998      1.00000
    142     -13.5983      1.00000
    143     -13.5927      1.00000
    144     -13.5902      1.00000
    145     -13.5809      1.00000
    146     -13.5745      1.00000
    147     -13.5717      1.00000
    148     -13.5684      1.00000
    149     -13.5651      1.00000
    150     -13.5642      1.00000
    151     -13.5540      1.00000
    152     -13.5498      1.00000
    153     -13.5489      1.00000
    154     -13.5425      1.00000
    155     -13.5354      1.00000
    156     -13.5345      1.00000
    157     -13.5296      1.00000
    158     -13.5277      1.00000
    159     -13.5203      1.00000
    160     -13.4993      1.00000
    161     -13.4959      1.00000
    162     -13.4873      1.00000
    163     -13.4834      1.00000
    164     -13.4657      1.00000
    165     -13.4625      1.00000
    166     -13.4434      1.00000
    167     -13.4142      1.00000
    168     -13.3307      1.00000
    169     -13.3122      1.00000
    170     -13.2193      1.00000
    171     -13.0356      1.00000
    172     -13.0097      1.00000
    173     -12.9884      1.00000
    174     -12.9852      1.00000
    175     -12.9505      1.00000
    176     -12.9044      1.00000
    177     -11.5981      1.00000
    178     -11.4492      1.00000
    179     -11.4222      1.00000
    180     -11.3083      1.00000
    181     -11.0278      1.00000
    182     -10.9177      1.00000
    183     -10.8882      1.00000
    184     -10.8253      1.00000
    185     -10.7847      1.00000
    186     -10.7798      1.00000
    187     -10.7255      1.00000
    188     -10.6891      1.00000
    189     -10.6186      1.00000
    190     -10.5934      1.00000
    191     -10.5796      1.00000
    192     -10.4522      1.00000
    193     -10.2026      1.00000
    194     -10.1370      1.00000
    195     -10.0957      1.00000
    196     -10.0708      1.00000
    197     -10.0079      1.00000
    198      -9.9856      1.00000
    199      -9.9541      1.00000
    200      -9.8978      1.00000
    201      -9.8686      1.00000
    202      -9.8278      1.00000
    203      -9.7772      1.00000
    204      -9.7181      1.00000
    205      -9.2611      1.00000
    206      -9.0906      1.00000
    207      -8.9770      1.00000
    208      -8.9735      1.00000
    209      -8.9416      1.00000
    210      -8.9052      1.00000
    211      -8.8728      1.00000
    212      -8.8369      1.00000
    213      -8.8027      1.00000
    214      -8.7739      1.00000
    215      -8.7247      1.00000
    216      -8.6683      1.00000
    217      -8.5825      1.00000
    218      -8.4866      1.00000
    219      -8.4143      1.00000
    220      -8.3905      1.00000
    221      -8.2252      1.00000
    222      -8.1683      1.00000
    223      -8.1207      1.00000
    224      -8.0660      1.00000
    225      -8.0391      1.00000
    226      -8.0303      1.00000
    227      -8.0128      1.00000
    228      -8.0088      1.00000
    229      -7.9808      1.00000
    230      -7.9610      1.00000
    231      -7.9474      1.00000
    232      -7.9265      1.00000
    233      -7.8888      1.00000
    234      -7.8802      1.00000
    235      -7.8648      1.00000
    236      -7.8539      1.00000
    237      -7.8289      1.00000
    238      -7.8056      1.00000
    239      -7.7679      1.00000
    240      -7.7481      1.00000
    241      -7.7230      1.00000
    242      -7.7128      1.00000
    243      -7.6501      1.00000
    244      -7.6136      1.00000
    245      -7.6039      1.00000
    246      -7.5646      1.00000
    247      -7.5399      1.00000
    248      -7.5070      1.00000
    249      -7.4898      1.00000
    250      -7.4721      1.00000
    251      -7.4539      1.00000
    252      -7.3902      1.00000
    253      -7.3353      1.00000
    254      -7.3083      1.00000
    255      -7.2938      1.00000
    256      -6.9028      1.00000
    257      -6.8975      1.00000
    258      -6.8743      1.00000
    259      -6.8592      1.00000
    260      -6.8486      1.00000
    261      -6.8380      1.00000
    262      -6.8130      1.00000
    263      -6.8022      1.00000
    264      -6.7838      1.00000
    265      -6.7626      1.00000
    266      -6.7119      1.00000
    267      -6.7025      1.00000
    268      -6.6704      1.00000
    269      -6.6628      1.00000
    270      -6.6522      1.00000
    271      -6.6363      1.00000
    272      -6.6103      1.00000
    273      -6.5880      1.00000
    274      -6.5602      1.00000
    275      -6.5140      1.00000
    276      -6.4983      1.00000
    277      -6.4820      1.00000
    278      -6.4619      1.00000
    279      -6.4507      1.00000
    280      -6.4303      1.00000
    281      -6.4153      1.00000
    282      -6.4002      1.00000
    283      -6.3845      1.00000
    284      -6.3519      1.00000
    285      -6.3325      1.00000
    286      -6.3294      1.00000
    287      -6.3104      1.00000
    288      -6.3018      1.00000
    289      -6.2675      1.00000
    290      -6.2311      1.00000
    291      -6.2219      1.00000
    292      -6.2115      1.00000
    293      -6.1955      1.00000
    294      -6.1791      1.00000
    295      -6.1589      1.00000
    296      -6.1460      1.00000
    297      -6.1327      1.00000
    298      -6.0887      1.00000
    299      -6.0732      1.00000
    300      -6.0561      1.00000
    301      -6.0128      1.00000
    302      -5.9472      1.00000
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    584       8.3752      0.00000
    585       8.4271      0.00000
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    609       9.2864      0.00000
    610       9.3178      0.00000
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    616       9.4070      0.00000
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    644       9.9724      0.00000
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    678      10.6295      0.00000
    679      10.6673      0.00000
    680      10.6859      0.00000
 Fermi energy:         2.3202545987

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7818      1.00000
      3     -23.7383      1.00000
      4     -23.6809      1.00000
      5     -23.6706      1.00000
      6     -23.6444      1.00000
      7     -23.5520      1.00000
      8     -23.5011      1.00000
      9     -23.4012      1.00000
     10     -23.3692      1.00000
     11     -23.3398      1.00000
     12     -23.3122      1.00000
     13     -23.2926      1.00000
     14     -23.2596      1.00000
     15     -23.2320      1.00000
     16     -23.2138      1.00000
     17     -23.1045      1.00000
     18     -23.0721      1.00000
     19     -23.0507      1.00000
     20     -23.0370      1.00000
     21     -23.0273      1.00000
     22     -23.0079      1.00000
     23     -23.0002      1.00000
     24     -22.9739      1.00000
     25     -22.9203      1.00000
     26     -22.8877      1.00000
     27     -22.8746      1.00000
     28     -22.8673      1.00000
     29     -22.6588      1.00000
     30     -22.6070      1.00000
     31     -22.5788      1.00000
     32     -22.5176      1.00000
     33     -22.4801      1.00000
     34     -22.4265      1.00000
     35     -22.4089      1.00000
     36     -22.3730      1.00000
     37     -22.3613      1.00000
     38     -22.3295      1.00000
     39     -22.3048      1.00000
     40     -22.2944      1.00000
     41     -22.2811      1.00000
     42     -22.2701      1.00000
     43     -22.2298      1.00000
     44     -22.1934      1.00000
     45     -21.9341      1.00000
     46     -21.9298      1.00000
     47     -21.9294      1.00000
     48     -21.9190      1.00000
     49     -21.9132      1.00000
     50     -21.9117      1.00000
     51     -21.8965      1.00000
     52     -21.8947      1.00000
     53     -21.8929      1.00000
     54     -21.8927      1.00000
     55     -21.8727      1.00000
     56     -21.8707      1.00000
     57     -21.8510      1.00000
     58     -21.8175      1.00000
     59     -21.7746      1.00000
     60     -21.7583      1.00000
     61     -21.7380      1.00000
     62     -21.7248      1.00000
     63     -21.7063      1.00000
     64     -21.6897      1.00000
     65     -21.6288      1.00000
     66     -21.5860      1.00000
     67     -21.5683      1.00000
     68     -21.5600      1.00000
     69     -21.5439      1.00000
     70     -21.4860      1.00000
     71     -21.4710      1.00000
     72     -21.4647      1.00000
     73     -21.4549      1.00000
     74     -21.4420      1.00000
     75     -21.4311      1.00000
     76     -21.4106      1.00000
     77     -21.3843      1.00000
     78     -21.3696      1.00000
     79     -21.3495      1.00000
     80     -21.3057      1.00000
     81     -21.2553      1.00000
     82     -21.2171      1.00000
     83     -21.1929      1.00000
     84     -21.1627      1.00000
     85     -21.1427      1.00000
     86     -21.1388      1.00000
     87     -21.1302      1.00000
     88     -21.1084      1.00000
     89     -21.1041      1.00000
     90     -21.0943      1.00000
     91     -21.0874      1.00000
     92     -21.0765      1.00000
     93     -21.0704      1.00000
     94     -21.0577      1.00000
     95     -21.0491      1.00000
     96     -21.0449      1.00000
     97     -21.0376      1.00000
     98     -21.0261      1.00000
     99     -21.0202      1.00000
    100     -21.0160      1.00000
    101     -21.0075      1.00000
    102     -20.9859      1.00000
    103     -20.9818      1.00000
    104     -20.9799      1.00000
    105     -20.9606      1.00000
    106     -20.9533      1.00000
    107     -20.9349      1.00000
    108     -20.9079      1.00000
    109     -20.8531      1.00000
    110     -20.8475      1.00000
    111     -20.8191      1.00000
    112     -20.8178      1.00000
    113     -20.8034      1.00000
    114     -20.7990      1.00000
    115     -20.7880      1.00000
    116     -20.7371      1.00000
    117     -20.6864      1.00000
    118     -20.6741      1.00000
    119     -20.6431      1.00000
    120     -20.6336      1.00000
    121     -20.6208      1.00000
    122     -20.6191      1.00000
    123     -20.6151      1.00000
    124     -20.5988      1.00000
    125     -19.9003      1.00000
    126     -19.7865      1.00000
    127     -19.6176      1.00000
    128     -19.4657      1.00000
    129     -13.6475      1.00000
    130     -13.6409      1.00000
    131     -13.6379      1.00000
    132     -13.6266      1.00000
    133     -13.6236      1.00000
    134     -13.6223      1.00000
    135     -13.6199      1.00000
    136     -13.6170      1.00000
    137     -13.6130      1.00000
    138     -13.6116      1.00000
    139     -13.6092      1.00000
    140     -13.6030      1.00000
    141     -13.5998      1.00000
    142     -13.5983      1.00000
    143     -13.5927      1.00000
    144     -13.5902      1.00000
    145     -13.5809      1.00000
    146     -13.5745      1.00000
    147     -13.5717      1.00000
    148     -13.5684      1.00000
    149     -13.5651      1.00000
    150     -13.5642      1.00000
    151     -13.5540      1.00000
    152     -13.5498      1.00000
    153     -13.5489      1.00000
    154     -13.5425      1.00000
    155     -13.5354      1.00000
    156     -13.5345      1.00000
    157     -13.5296      1.00000
    158     -13.5277      1.00000
    159     -13.5203      1.00000
    160     -13.4993      1.00000
    161     -13.4959      1.00000
    162     -13.4873      1.00000
    163     -13.4834      1.00000
    164     -13.4657      1.00000
    165     -13.4625      1.00000
    166     -13.4434      1.00000
    167     -13.4142      1.00000
    168     -13.3304      1.00000
    169     -13.3119      1.00000
    170     -13.2181      1.00000
    171     -13.0356      1.00000
    172     -13.0098      1.00000
    173     -12.9883      1.00000
    174     -12.9852      1.00000
    175     -12.9504      1.00000
    176     -12.9043      1.00000
    177     -11.5978      1.00000
    178     -11.4485      1.00000
    179     -11.4217      1.00000
    180     -11.3070      1.00000
    181     -11.0277      1.00000
    182     -10.9166      1.00000
    183     -10.8881      1.00000
    184     -10.8249      1.00000
    185     -10.7845      1.00000
    186     -10.7785      1.00000
    187     -10.7241      1.00000
    188     -10.6884      1.00000
    189     -10.6169      1.00000
    190     -10.5915      1.00000
    191     -10.5781      1.00000
    192     -10.4496      1.00000
    193     -10.2024      1.00000
    194     -10.1351      1.00000
    195     -10.0952      1.00000
    196     -10.0678      1.00000
    197     -10.0079      1.00000
    198      -9.9833      1.00000
    199      -9.9516      1.00000
    200      -9.8977      1.00000
    201      -9.8645      1.00000
    202      -9.8275      1.00000
    203      -9.7736      1.00000
    204      -9.7148      1.00000
    205      -9.2600      1.00000
    206      -9.0896      1.00000
    207      -8.9769      1.00000
    208      -8.9731      1.00000
    209      -8.9412      1.00000
    210      -8.9051      1.00000
    211      -8.8720      1.00000
    212      -8.8330      1.00000
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    214      -8.7713      1.00000
    215      -8.7204      1.00000
    216      -8.6659      1.00000
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    218      -8.4856      1.00000
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    220      -8.3887      1.00000
    221      -8.2236      1.00000
    222      -8.1658      1.00000
    223      -8.1200      1.00000
    224      -8.0659      1.00000
    225      -8.0390      1.00000
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    227      -8.0125      1.00000
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    238      -7.8047      1.00000
    239      -7.7665      1.00000
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    256      -6.9026      1.00000
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    260      -6.8482      1.00000
    261      -6.8379      1.00000
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    263      -6.8017      1.00000
    264      -6.7833      1.00000
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    488      -2.9283      1.00000
    489      -2.9085      1.00000
    490      -2.8868      1.00000
    491      -2.8826      1.00000
    492      -2.8710      1.00000
    493      -2.8548      1.00000
    494      -2.8479      1.00000
    495      -2.8319      1.00000
    496      -2.8119      1.00000
    497      -2.8048      1.00000
    498      -2.8043      1.00000
    499      -2.7983      1.00000
    500      -2.7803      1.00000
    501      -2.7603      1.00000
    502      -2.7563      1.00000
    503      -2.7443      1.00000
    504      -2.7307      1.00000
    505      -2.7174      1.00000
    506      -2.7108      1.00000
    507      -2.7065      1.00000
    508      -2.6825      1.00000
    509      -2.6547      1.00000
    510      -2.6373      1.00000
    511      -2.6276      1.00000
    512      -2.6220      1.00000
    513      -2.6043      1.00000
    514      -2.6026      1.00000
    515      -2.5908      1.00000
    516      -2.5739      1.00000
    517      -2.5586      1.00000
    518      -2.5498      1.00000
    519      -2.5456      1.00000
    520      -2.5342      1.00000
    521      -2.5239      1.00000
    522      -2.5141      1.00000
    523      -2.4913      1.00000
    524      -2.4849      1.00000
    525      -2.4671      1.00000
    526      -2.4557      1.00000
    527      -2.4258      1.00000
    528      -2.4217      1.00000
    529      -2.4093      1.00000
    530      -2.3856      1.00000
    531      -2.3535      1.00000
    532      -2.3273      1.00000
    533      -2.3124      1.00000
    534      -2.2749      1.00000
    535      -2.2454      1.00000
    536      -2.2354      1.00000
    537      -2.2064      1.00000
    538      -2.1773      1.00000
    539      -2.1298      1.00000
    540      -2.1223      1.00000
    541      -2.1149      1.00000
    542      -2.0755      1.00000
    543      -2.0668      1.00000
    544      -2.0463      1.00000
    545      -2.0330      1.00000
    546      -2.0166      1.00000
    547      -2.0099      1.00000
    548      -1.9964      1.00000
    549      -1.9914      1.00000
    550      -1.9703      1.00000
    551      -1.9506      1.00000
    552      -1.9361      1.00000
    553      -1.9087      1.00000
    554      -1.8798      1.00000
    555      -1.8679      1.00000
    556      -1.7832      1.00000
    557      -1.7369      1.00000
    558      -1.5327      1.00000
    559      -1.3740      1.00000
    560      -1.1572      1.00000
    561       2.0596      1.00000
    562       5.7993      0.00000
    563       7.0545      0.00000
    564       7.0847      0.00000
    565       7.1104      0.00000
    566       7.1551      0.00000
    567       7.1663      0.00000
    568       7.2369      0.00000
    569       7.2964      0.00000
    570       7.3580      0.00000
    571       7.3927      0.00000
    572       7.4706      0.00000
    573       7.5342      0.00000
    574       7.5756      0.00000
    575       7.9027      0.00000
    576       8.2545      0.00000
    577       8.2663      0.00000
    578       8.3162      0.00000
    579       8.3298      0.00000
    580       8.3459      0.00000
    581       8.3793      0.00000
    582       8.4286      0.00000
    583       8.4463      0.00000
    584       8.5012      0.00000
    585       8.5135      0.00000
    586       8.5400      0.00000
    587       8.6089      0.00000
    588       8.6543      0.00000
    589       8.7303      0.00000
    590       8.7411      0.00000
    591       8.7563      0.00000
    592       8.7803      0.00000
    593       8.8475      0.00000
    594       8.8898      0.00000
    595       8.9269      0.00000
    596       8.9633      0.00000
    597       8.9930      0.00000
    598       9.0566      0.00000
    599       9.0671      0.00000
    600       9.1301      0.00000
    601       9.1593      0.00000
    602       9.1701      0.00000
    603       9.2010      0.00000
    604       9.2304      0.00000
    605       9.2419      0.00000
    606       9.2532      0.00000
    607       9.2710      0.00000
    608       9.2888      0.00000
    609       9.2973      0.00000
    610       9.3306      0.00000
    611       9.3423      0.00000
    612       9.3584      0.00000
    613       9.3915      0.00000
    614       9.4141      0.00000
    615       9.4230      0.00000
    616       9.4373      0.00000
    617       9.4653      0.00000
    618       9.4791      0.00000
    619       9.4962      0.00000
    620       9.5134      0.00000
    621       9.5609      0.00000
    622       9.5879      0.00000
    623       9.6156      0.00000
    624       9.6294      0.00000
    625       9.6510      0.00000
    626       9.6685      0.00000
    627       9.6757      0.00000
    628       9.6993      0.00000
    629       9.7142      0.00000
    630       9.7369      0.00000
    631       9.7408      0.00000
    632       9.7516      0.00000
    633       9.7642      0.00000
    634       9.7787      0.00000
    635       9.7869      0.00000
    636       9.8037      0.00000
    637       9.8437      0.00000
    638       9.8682      0.00000
    639       9.8809      0.00000
    640       9.9043      0.00000
    641       9.9105      0.00000
    642       9.9482      0.00000
    643       9.9585      0.00000
    644       9.9878      0.00000
    645      10.0193      0.00000
    646      10.0366      0.00000
    647      10.0746      0.00000
    648      10.0811      0.00000
    649      10.1171      0.00000
    650      10.1544      0.00000
    651      10.1774      0.00000
    652      10.1867      0.00000
    653      10.1954      0.00000
    654      10.2072      0.00000
    655      10.2298      0.00000
    656      10.2571      0.00000
    657      10.2924      0.00000
    658      10.2996      0.00000
    659      10.3090      0.00000
    660      10.3166      0.00000
    661      10.3316      0.00000
    662      10.3556      0.00000
    663      10.3757      0.00000
    664      10.3859      0.00000
    665      10.4225      0.00000
    666      10.4535      0.00000
    667      10.4622      0.00000
    668      10.4803      0.00000
    669      10.5124      0.00000
    670      10.5170      0.00000
    671      10.5414      0.00000
    672      10.5459      0.00000
    673      10.5683      0.00000
    674      10.5815      0.00000
    675      10.6021      0.00000
    676      10.6201      0.00000
    677      10.6261      0.00000
    678      10.6570      0.00000
    679      10.6864      0.00000
    680      10.7032      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.080
  0.182   2.592  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.080  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.055   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.690
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.698   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.731   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.263
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.750   0.000   5.306
  138        1.555   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.293
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001  -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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.632   3.834

    FORLOC:  cpu time      0.0418: real time      0.0420
    FORHF :  cpu time    519.1667: real time    521.2755
    FORNL :  cpu time      0.8217: real time      0.8253
    STRESS:  cpu time      2.4803: real time      2.4912
    FORCOR:  cpu time      0.1944: real time      0.1951
    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  -14574.68426-13305.40532-14593.35740   298.41889  -194.47610   907.32406
  Hartree  8665.86440  9790.32986  8636.23754   186.60648  -162.88384   714.17519
  E(xc)   -3265.50724 -3261.20138 -3264.09487    -1.15394    -0.13416     0.29092
  Local   -9926.85943-12301.19682 -9852.97278  -483.97347   363.58949 -1618.10134
  n-local  -524.28320  -580.49478  -546.46138    15.00530     1.00667    -2.24808
  augment   648.52091   655.88150   648.77947    -3.30362     0.35031    -1.09377
  Kinetic 19640.40518 19656.61268 19643.72222    -6.91548     3.33334    -1.88968
  Fock    -3096.99561 -3093.44427 -3094.36721    -1.13466    -1.44688     1.21462
  -------------------------------------------------------------------------------------
  Total     -36.31886   -41.69815   -25.29404     3.54951     9.33885    -0.32808
  in kB     -19.19963   -22.04334   -13.37146     1.87642     4.93689    -0.17344
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.115E+01 -.446E+02 0.292E+02   -.143E+01 0.429E+02 -.289E+02   0.204E+00 0.123E+01 -.210E+00
   -.365E+01 -.747E+01 0.956E+01   0.328E+01 0.705E+01 -.950E+01   0.272E+00 0.312E+00 -.444E-01
   -.295E+02 0.478E+02 0.330E+02   0.282E+02 -.463E+02 -.323E+02   0.956E+00 -.117E+01 -.505E+00
   0.116E+01 -.113E+02 0.298E+02   -.145E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.798E+01 -.750E+01 0.341E+02   -.819E+01 0.720E+01 -.335E+02   0.159E+00 0.218E+00 -.433E+00
   0.966E+01 -.278E+01 0.210E+02   -.997E+01 0.247E+01 -.206E+02   0.222E+00 0.232E+00 -.292E+00
   0.187E+02 0.328E+01 0.225E+02   -.188E+02 -.332E+01 -.221E+02   0.144E+00 0.286E-01 -.302E+00
   0.833E+01 -.710E+01 0.298E+02   -.861E+01 0.681E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.684E+01 -.486E+01 -.216E+02   -.634E+01 0.487E+01 0.212E+02   -.364E+00 -.888E-02 0.306E+00
   0.796E+01 0.114E+02 -.311E+02   -.756E+01 -.111E+02 0.304E+02   -.287E+00 -.209E+00 0.527E+00
   -.836E+01 0.210E+02 -.187E+02   0.854E+01 -.204E+02 0.184E+02   -.134E+00 -.439E+00 0.249E+00
   -.423E+00 0.674E+01 -.274E+02   0.771E+00 -.643E+01 0.268E+02   -.257E+00 -.228E+00 0.430E+00
   -.187E+02 -.689E+01 -.168E+02   0.188E+02 0.700E+01 0.166E+02   -.754E-01 -.784E-01 0.176E+00
   -.249E+02 0.204E+02 -.788E+02   0.244E+02 -.197E+02 0.767E+02   0.371E+00 -.556E+00 0.151E+01
   -.265E+01 0.120E+02 -.280E+02   0.295E+01 -.116E+02 0.276E+02   -.216E+00 -.302E+00 0.316E+00
   -.812E+01 -.267E+01 -.252E+02   0.837E+01 0.283E+01 0.246E+02   -.180E+00 -.116E+00 0.421E+00
   -.181E+02 -.742E+00 -.588E+01   0.170E+02 0.108E+01 0.513E+01   0.124E+01 -.344E+00 0.779E+00
   -.135E+02 -.774E+01 -.589E+01   0.128E+02 0.706E+01 0.484E+01   0.721E+00 0.744E+00 0.110E+01
   -.127E+02 -.770E+01 -.675E+01   0.119E+02 0.694E+01 0.606E+01   0.853E+00 0.822E+00 0.717E+00
   -.765E+01 -.884E+01 -.389E+01   0.760E+01 0.797E+01 0.336E+01   0.367E-01 0.941E+00 0.537E+00
   -.984E+01 -.682E+01 -.849E+01   0.919E+01 0.627E+01 0.754E+01   0.676E+00 0.595E+00 0.998E+00
   -.102E+02 -.561E+01 -.411E+01   0.943E+01 0.488E+01 0.333E+01   0.766E+00 0.793E+00 0.808E+00
   -.120E+02 -.587E+01 -.430E+01   0.112E+02 0.520E+01 0.362E+01   0.865E+00 0.723E+00 0.704E+00
   0.128E+02 0.841E+01 0.576E+01   -.120E+02 -.768E+01 -.485E+01   -.786E+00 -.792E+00 -.953E+00
   0.128E+02 0.478E+01 0.638E+01   -.120E+02 -.419E+01 -.568E+01   -.822E+00 -.645E+00 -.726E+00
   0.121E+02 0.451E+01 0.621E+01   -.113E+02 -.403E+01 -.536E+01   -.864E+00 -.532E+00 -.873E+00
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   -.114E+02 -.849E+01 0.148E+03   0.162E+02 0.915E+01 -.173E+03   -.389E+01 -.530E+00 0.202E+02
   -.877E+01 -.636E+01 0.148E+03   0.139E+02 0.715E+01 -.173E+03   -.419E+01 -.635E+00 0.199E+02
   -.139E+02 -.101E+02 0.146E+03   0.192E+02 0.107E+02 -.171E+03   -.423E+01 -.493E+00 0.200E+02
   -.112E+03 0.376E+02 -.511E+01   0.132E+03 -.440E+02 0.885E+01   -.163E+02 0.519E+01 -.301E+01
   -.105E+03 0.385E+02 -.131E+02   0.125E+03 -.450E+02 0.168E+02   -.161E+02 0.533E+01 -.297E+01
   -.870E+02 0.871E+02 0.329E+02   0.115E+03 -.886E+02 -.271E+02   -.225E+02 0.114E+01 -.473E+01
   -.111E+03 0.432E+02 -.762E+01   0.131E+03 -.501E+02 0.115E+02   -.161E+02 0.567E+01 -.315E+01
   -.106E+03 0.430E+02 -.167E+01   0.126E+03 -.495E+02 0.470E+01   -.162E+02 0.524E+01 -.244E+01
   -.108E+03 0.460E+02 -.747E+01   0.128E+03 -.529E+02 0.112E+02   -.161E+02 0.561E+01 -.297E+01
   -.107E+03 0.497E+02 -.569E+01   0.128E+03 -.572E+02 0.868E+01   -.169E+02 0.611E+01 -.242E+01
   -.105E+03 0.423E+02 -.593E+01   0.125E+03 -.491E+02 0.928E+01   -.163E+02 0.553E+01 -.271E+01
   0.108E+03 -.408E+02 0.200E+02   -.126E+03 0.471E+02 -.244E+02   0.146E+02 -.515E+01 0.355E+01
   0.105E+03 -.313E+02 0.505E+01   -.125E+03 0.371E+02 -.784E+01   0.160E+02 -.469E+01 0.225E+01
   0.107E+03 -.385E+02 0.490E+01   -.127E+03 0.452E+02 -.829E+01   0.162E+02 -.547E+01 0.273E+01
   0.106E+03 -.424E+02 0.657E+01   -.126E+03 0.485E+02 -.102E+02   0.161E+02 -.496E+01 0.293E+01
   0.108E+03 -.499E+02 0.104E+02   -.128E+03 0.567E+02 -.140E+02   0.163E+02 -.548E+01 0.289E+01
   0.110E+03 -.417E+02 0.108E+01   -.129E+03 0.485E+02 -.504E+01   0.161E+02 -.558E+01 0.320E+01
   0.109E+03 -.386E+02 0.482E+01   -.129E+03 0.450E+02 -.808E+01   0.163E+02 -.518E+01 0.263E+01
   0.107E+03 -.481E+02 0.618E+01   -.127E+03 0.546E+02 -.982E+01   0.166E+02 -.531E+01 0.294E+01
   -.698E+02 -.582E+02 0.734E+02   0.839E+02 0.649E+02 -.865E+02   -.114E+02 -.547E+01 0.105E+02
   -.736E+02 -.486E+02 0.700E+02   0.877E+02 0.552E+02 -.836E+02   -.113E+02 -.535E+01 0.110E+02
   -.767E+02 -.335E+02 0.717E+02   0.907E+02 0.403E+02 -.856E+02   -.113E+02 -.550E+01 0.113E+02
   -.752E+02 -.495E+02 0.768E+02   0.892E+02 0.562E+02 -.898E+02   -.113E+02 -.544E+01 0.106E+02
   -.728E+02 -.502E+02 0.761E+02   0.858E+02 0.563E+02 -.898E+02   -.106E+02 -.488E+01 0.111E+02
   -.746E+02 -.437E+02 0.760E+02   0.884E+02 0.502E+02 -.898E+02   -.112E+02 -.527E+01 0.113E+02
   -.713E+02 -.438E+02 0.743E+02   0.852E+02 0.502E+02 -.878E+02   -.112E+02 -.520E+01 0.110E+02
   -.717E+02 -.504E+02 0.771E+02   0.855E+02 0.573E+02 -.904E+02   -.111E+02 -.557E+01 0.107E+02
   0.777E+02 0.438E+02 -.762E+02   -.915E+02 -.497E+02 0.905E+02   0.112E+02 0.479E+01 -.115E+02
   0.756E+02 0.463E+02 -.647E+02   -.880E+02 -.522E+02 0.773E+02   0.100E+02 0.474E+01 -.102E+02
   0.716E+02 0.533E+02 -.729E+02   -.852E+02 -.602E+02 0.863E+02   0.110E+02 0.556E+01 -.109E+02
   0.692E+02 0.503E+02 -.726E+02   -.828E+02 -.575E+02 0.861E+02   0.110E+02 0.585E+01 -.110E+02
   0.767E+02 0.460E+02 -.770E+02   -.907E+02 -.528E+02 0.908E+02   0.113E+02 0.555E+01 -.111E+02
   0.611E+02 0.403E+02 -.770E+02   -.760E+02 -.458E+02 0.886E+02   0.121E+02 0.445E+01 -.937E+01
   0.755E+02 0.502E+02 -.744E+02   -.894E+02 -.568E+02 0.881E+02   0.112E+02 0.530E+01 -.111E+02
   0.767E+02 0.475E+02 -.738E+02   -.907E+02 -.542E+02 0.873E+02   0.113E+02 0.543E+01 -.109E+02
   -.189E+02 -.276E+02 -.573E+01   0.187E+02 0.269E+02 0.525E+01   0.214E+00 0.573E+00 0.471E+00
 -----------------------------------------------------------------------------------------------
   0.384E+01 -.881E+00 0.101E+02   0.263E-12 0.806E-12 0.197E-12   -.375E+01 0.104E+01 -.922E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58282      2.55440      4.98844        -0.000498     -0.000909      0.000001
      1.61244     -1.00617     11.86005        -0.000845      0.000408      0.000790
      1.73570     10.31035      4.94713         0.003202     -0.001782     -0.001356
     -0.18966      6.50411     11.88836        -0.001751      0.000350      0.000776
     10.92714      2.63246      4.98475        -0.000256     -0.000142      0.000058
      8.94436     -1.00828     11.83925        -0.000719     -0.001043     -0.000493
      9.20574     10.17923      4.97520         0.000368     -0.001619      0.000307
      7.14912      6.51009     11.84883        -0.000509     -0.000340     -0.000407
     -0.00744      1.19873      1.91455        -0.000975      0.000445     -0.000162
     -1.96846     -2.42366      8.76371         0.003025      0.001145     -0.000757
     -1.87036      8.75789      1.90680        -0.000265      0.000589      0.000549
     -3.84787      5.09346      8.78202         0.000780      0.000836     -0.000885
      7.17897      1.16961      1.96815        -0.001583     -0.001265      0.001282
      5.27064     -2.36923      8.64972        -0.000080      0.000088     -0.000826
      5.45769      8.74576      1.91067        -0.000411     -0.000382     -0.000685
      3.45508      5.07100      8.77202        -0.000430      0.000207      0.000184
      1.86711     -5.26428     12.33405        -0.000096      0.000286      0.000745
      2.02813      5.95118      5.47546         0.000210      0.000495     -0.000094
      0.05141      2.30332     12.33808        -0.000825      0.001084      0.000814
     11.23454     -1.60940      5.45951         0.000801     -0.001481     -0.001045
      9.16859     -5.24018     12.33144        -0.001014     -0.000490      0.001047
      9.35890      5.93346      5.45953         0.000148     -0.000391     -0.000299
      7.38198      2.27893     12.34611         0.000213     -0.001878      0.000634
     -0.29615      5.45263      1.41835        -0.001304      0.000608     -0.000021
     -2.27664      1.82512      8.29034        -0.000309      0.000802      0.000280
     -2.12418     12.94578      1.40322        -0.001151      0.000087     -0.000241
     -4.09702      9.27213      8.30428        -0.000227     -0.000331      0.000411
      7.01355      5.44044      1.43052        -0.001103     -0.000264      0.001575
      5.03288      1.78090      8.31366         0.000111     -0.000443      0.000355
      5.23228     12.95850      1.42120        -0.000843     -0.000879     -0.000266
      3.21782      9.34841      8.27703        -0.000125     -0.000195     -0.000875
      3.82513      5.41361      1.15005        -0.000683     -0.000420      0.000288
      1.82403      1.75893      8.09141         0.000323      0.002140      0.000013
      2.01776     12.91811      1.19289        -0.001138      0.000243      0.000649
      0.00750      9.31377      8.00948         0.000491      0.001950      0.000639
     11.15742      5.38927      1.17266        -0.000800     -0.000169      0.000165
      9.19595      1.74250      8.06438         0.004350     -0.000924     -0.002942
      9.34787     12.92159      1.15120        -0.001007      0.000442     -0.000807
      7.36319      9.24166      8.06474         0.000228     -0.001591      0.000659
     -0.23073     -1.52174      5.71428         0.001490      0.002179      0.000616
     -2.28694     -5.15903     12.54341        -0.000675      0.000464     -0.000853
     -2.10242      5.97887      5.70575         0.000855      0.003044     -0.001943
     -4.07247      2.34219     12.58127         0.001149     -0.001607      0.001919
      7.13444     -1.56437      5.72875         0.005286      0.000729     -0.001353
      5.04680     -5.19699     12.60487        -0.000755      0.000365      0.000125
      5.22046      5.99050      5.71939        -0.000001     -0.000908      0.001202
      3.24671      2.34179     12.58314        -0.000207      0.001600      0.002507
      3.76750      2.44907      1.01817        -0.001220      0.000480      0.000462
      1.76267     -1.20538      8.07504         0.000063     -0.000039     -0.000842
      1.97722      9.93732      1.07733        -0.000087     -0.004289     -0.004321
     -0.03529      6.32174      7.95886        -0.000576      0.001388     -0.000820
     11.10668      2.40082      1.08339        -0.000305     -0.000506      0.000622
      9.23305     -1.24113      7.97300         0.006861     -0.001961     -0.001974
      9.29576      9.93229      1.07277         0.003133     -0.000810     -0.005500
      7.31383      6.26525      7.95705         0.001547     -0.002255      0.000599
     -0.22610      1.45899      5.81183        -0.002225      0.002450      0.002663
     -2.22722     -2.18349     12.66432        -0.000472      0.000612     -0.000021
     -2.07956      8.95891      5.78037        -0.002612      0.001634      0.000927
     -4.02656      5.30856     12.69310        -0.000818     -0.000095      0.000842
      7.08858      1.43363      5.82691         0.000630     -0.001138     -0.001074
      5.09771     -2.20921     12.69550        -0.000116     -0.005461      0.004377
      5.28685      8.97921      5.80372         0.000619     -0.000942      0.000104
      3.28639      5.32945     12.66584         0.000515      0.002824      0.001222
      3.60671     -0.16188      2.70839        -0.001041     -0.000066     -0.000646
      1.60251     -3.84267      9.63155         0.001062      0.001970     -0.000629
      1.83232      7.32696      2.73979         0.000045     -0.000337     -0.000902
     -0.15410      3.71522      9.62472        -0.001584      0.001138      0.001828
     10.96137     -0.20694      2.74730        -0.001191     -0.000365     -0.000204
      8.98117     -3.85166      9.62181        -0.000394     -0.001683      0.000543
      9.15538      7.31614      2.74138         0.002424     -0.003156     -0.001722
      7.16838      3.65034      9.62525         0.000023     -0.000384      0.001526
     -0.09258      4.06678      4.14342         0.000481      0.001866     -0.000884
     -2.08003      0.43116     11.00578         0.000781      0.000278     -0.000617
     -1.90820     11.52834      4.09693         0.001960      0.003166     -0.000051
     -3.88254      7.91828     11.02186        -0.000805     -0.000010      0.000180
      7.21511      4.05676      4.15500        -0.000465     -0.000656      0.001239
      5.25297      0.40392     11.03531        -0.001466     -0.000325      0.000711
      5.53826     11.58054      4.12170         0.002045     -0.002050     -0.001448
      3.43669      7.93765     10.99827        -0.000943      0.000490     -0.000475
     -1.75414     -1.98313      5.83747         0.002613     -0.000675     -0.003419
     -3.80708     -5.62086     12.68250        -0.000434     -0.000394     -0.000933
     -3.62870      5.53284      5.84414         0.000765     -0.000282     -0.002369
     -5.59890      1.90297     12.72449         0.000476     -0.001888     -0.000345
      5.70130     -2.16269      5.92298         0.000289     -0.001273      0.000442
      3.52648     -5.66204     12.74193        -0.000524     -0.000283      0.000151
      3.69292      5.55986      5.86729        -0.000015      0.000403      0.001892
      1.71871      1.90243     12.71194        -0.000559      0.001716      0.000126
      5.35489      5.85129      1.02572        -0.000837      0.000780      0.000137
      3.36151      2.16286      7.95829         0.000175      0.001891      0.000039
      3.55543     13.33511      1.05836         0.000225     -0.000226      0.001739
      1.54594      9.71775      7.89817         0.000204      0.001219     -0.000855
     12.68355      5.83336      1.03715        -0.000258      0.000384     -0.000246
     10.70747      2.23869      7.91532        -0.000674      0.000450      0.000731
     10.86821     13.37198      0.99129         0.000074      0.001494     -0.001000
      8.89050      9.67338      7.92695        -0.000144      0.000420      0.000648
      3.90549      1.37726      2.20113        -0.000598     -0.000777     -0.000405
      1.71183     -2.23827      9.33671        -0.000518      0.000774      0.000191
      2.10026      8.88908      2.30929        -0.000164     -0.000494      0.000792
      0.08054      5.29324      9.21691        -0.001671      0.000944     -0.000959
     11.22748      1.36355      2.32883        -0.001203     -0.000212      0.000773
      9.31593     -2.29383      9.21203         0.001524     -0.002426     -0.000350
      9.41138      8.88263      2.30833        -0.000198     -0.000049      0.000049
      7.44905      5.21155      9.18722         0.000949     -0.002111      0.000687
     -0.33983      2.49877      4.56552        -0.000207      0.001123     -0.000079
     -2.35096     -1.13286     11.43210         0.000524      0.000718     -0.000094
     -2.30579      9.97288      4.53499        -0.000190      0.002772      0.000533
     -4.17338      6.36346     11.46577        -0.001297      0.000226      0.001017
      6.97297      2.49162      4.59135         0.000978      0.000312      0.000802
      4.96938     -1.15578     11.46711        -0.002429      0.001060     -0.000161
      5.21429     10.02536      4.56206         0.000830     -0.001635     -0.001006
      3.17099      6.36602     11.41770        -0.000531      0.000712     -0.000007
      5.02795      2.39759      0.06183        -0.001597     -0.000598      0.000016
      3.10741     -1.32859      7.29762         0.000509     -0.001432     -0.000889
      3.23981      9.86662      0.11574        -0.000822      0.001090     -0.000205
      1.22842      6.22647      7.00238        -0.000241      0.000366      0.000251
     12.36094      2.31498      0.11374        -0.000282     -0.000517      0.000804
     10.49843     -1.34321      7.01871        -0.002077     -0.001705     -0.000844
     10.55259      9.84223      0.11052        -0.000317     -0.001717      0.001700
      8.56800      6.19641      6.98810         0.001709     -0.002457      0.000917
     -1.50002      1.55166      6.75735        -0.000607      0.002589     -0.000060
     -3.47526     -2.10979     13.64276        -0.000751      0.001611     -0.000799
     -3.31492      8.99375      6.77895        -0.000066      0.000188      0.000616
     -5.29519      5.34188     13.63961        -0.001046     -0.001348      0.000486
      5.83588      1.54253      6.79196         0.000417     -0.001846      0.000538
      3.84920     -2.12861     13.66995        -0.001159     -0.001650      0.001512
      4.02406      9.06836      6.75767         0.001027     -0.001142     -0.000464
      2.02542      5.41704     13.62564        -0.001125      0.000339     -0.000814
      4.85528     -1.05831      2.12157        -0.000729      0.000664      0.000801
      2.84396     -4.63945      8.92818        -0.000049      0.001462      0.000385
      3.05750      6.46437      2.09453        -0.000759     -0.000693     -0.000209
      1.09233      2.88097      8.99393         0.000692      0.001523      0.001371
     12.18650     -1.07039      2.10732        -0.000014      0.000776      0.000861
     10.19741     -4.75860      9.02480        -0.000384     -0.004233      0.003277
     10.38120      6.44127      2.11312        -0.001541      0.000131      0.000952
      8.39375      2.76214      9.01817        -0.001018     -0.002779      0.002433
     -1.33494      4.92008      4.76661         0.001400      0.003612     -0.001560
     -3.31556      1.29111     11.62878        -0.000053      0.000459     -0.001952
     -3.06573     12.47371      4.76816         0.008599      0.006283      0.003280
     -5.10158      8.82632     11.61199         0.000258      0.001412     -0.000696
      5.99025      4.93446      4.77882        -0.000363     -0.000395      0.001067
      4.02847      1.29135     11.64921        -0.001108      0.000013      0.000526
      7.99983     -2.49289      4.73189         0.002895     -0.000047     -0.000434
      2.21827      8.80173     11.64865        -0.000619      0.001290     -0.000967
      3.63793     -0.05306      4.27523        -0.001494     -0.000521     -0.000337
      1.74891     -3.95062     11.21755        -0.000363      0.000419      0.000368
      1.92167      7.26479      4.33400         0.000844      0.000386     -0.000158
     -0.07367      3.64498     11.22407        -0.001192      0.000174      0.000961
     11.05628     -0.27105      4.34431        -0.000822     -0.001081     -0.000366
      9.03342     -3.89976     11.22345        -0.001621     -0.001209      0.000128
      9.24868      7.26712      4.33856        -0.000958     -0.000628      0.001226
      7.25090      3.61001     11.22415         0.000382     -0.000965      0.000913
     -0.17283      4.12313      2.54395         0.000306      0.000790     -0.000969
     -2.15687      0.49116      9.40948         0.001980      0.000244     -0.000673
     -2.09745     11.59275      2.49735        -0.001449      0.000646      0.000695
     -3.96038      7.93677      9.42282         0.000364     -0.000798      0.000098
      7.11783      4.10850      2.55602        -0.001568     -0.000224      0.001459
      5.18701      0.46108      9.44096        -0.000522      0.000661     -0.001106
      5.43643     11.61337      2.51896        -0.000146     -0.000753     -0.000931
      3.34210      8.00970      9.40308        -0.000131     -0.000258     -0.000569
      3.65459      3.90942      1.72919        -0.000832     -0.000091     -0.000024
      1.57637      0.28923      8.73111         0.001533      0.001441     -0.000265
      1.86064     11.40439      1.76421        -0.002542     -0.000069      0.000409
     -0.16897      7.80621      8.61138        -0.000256      0.001728     -0.000298
     11.00265      3.87947      1.75819        -0.000089     -0.000760     -0.000493
      9.12974      0.23301      8.66263         0.000336     -0.001064     -0.000931
      9.19284     11.41251      1.73663        -0.000541      0.000626     -0.001332
      7.20616      7.73125      8.65137         0.001934     -0.002273     -0.000055
     -0.11180     -0.00756      5.12499        -0.000210      0.003143      0.000926
     -2.13825     -3.64813     11.95819        -0.000524      0.000258     -0.001052
     -1.94292      7.47869      5.10804        -0.001519      0.002748     -0.001845
     -3.89679      3.84543     11.98829        -0.000156     -0.000329      0.000914
      7.19241     -0.03230      5.14751         0.002104     -0.001297      0.000659
      5.19463     -3.68672     12.02441        -0.001279      0.000628      0.000931
      5.38652      7.49751      5.13061         0.000829     -0.001116      0.000971
      3.39974      3.85047     11.99524         0.000143      0.000858     -0.000349
      1.30467      4.54387      4.74318         0.001093      0.000969     -0.001344
     -0.67930      0.89960     11.60751         0.000253      0.000422      0.000103
     -0.45968     11.84799      4.59713         0.005845     -0.001788     -0.005856
     -2.47054      8.35811     11.62138         0.000132     -0.000870     -0.000103
      8.62814      4.53065      4.72677        -0.000384     -0.000297      0.000575
      6.66386      0.85944     11.62969        -0.001107     -0.001597      0.000539
      6.96872     11.99635      4.70354         0.002697     -0.002299     -0.002442
      4.84839      8.38961     11.59070        -0.001038      0.000431      0.000471
      2.22304     -0.66845      2.07310        -0.000769      0.000589     -0.001607
      0.20741     -4.36130      9.05350         0.001737     -0.000239      0.001086
      0.42307      6.86288      2.14905        -0.000761      0.000887      0.000447
     -1.55172      3.23109      9.02700        -0.000291      0.000785      0.000607
      9.55348     -0.66570      2.15306        -0.000753     -0.000975     -0.000279
      7.57384     -4.29226      9.01297        -0.000116     -0.000404     -0.000715
      7.74429      6.84680      2.16319        -0.001157      0.000492      0.000401
      5.75517      3.19940      9.04218        -0.000066     -0.001141      0.000699
      1.15504      1.77945      6.60479        -0.000766      0.002564      0.000588
     -0.82217     -1.87088     13.42387        -0.000206      0.000631      0.000117
     -0.67765      9.30099      6.53082         0.000199      0.001046     -0.000027
     -2.63040      5.63008     13.46321        -0.001064      0.000833      0.000502
      8.49516      1.74287      6.59519         0.000041     -0.001135      0.001473
      6.50495     -1.89859     13.45283        -0.001357      0.000267     -0.000578
      6.68160      9.26791      6.58875         0.000668      0.000844      0.000122
      4.68127      5.64409     13.43630        -0.001082      0.001241     -0.000405
      2.35989      2.15121      0.26051        -0.001648      0.000567     -0.000305
      0.41332     -1.51280      7.20415        -0.000700      0.002672      0.002547
      0.58451      9.61959      0.29884         0.000535     -0.001998     -0.000850
     -1.42349      5.96868      7.18628        -0.000463      0.003230     -0.001496
      9.70613      2.08479      0.32175        -0.000658     -0.000551      0.000223
      7.86032     -1.52175      7.18884         0.000002     -0.003262     -0.000931
      7.89348      9.62407      0.30616        -0.000044     -0.000247     -0.000704
      5.91048      5.96085      7.19596         0.001735     -0.000314      0.000757
      3.84917     -1.56496      5.49490         0.000688     -0.001485     -0.000937
 -----------------------------------------------------------------------------------
    total drift:                                0.084050      0.032098      0.058657


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49955199 eV

  energy  without entropy=    -2093.49955199  energy(sigma->0) =    -2093.49955199

 d Force = 0.1110010E-04[ 0.542E-05, 0.168E-04]  d Energy = 0.1107608E-04 0.240E-07
 d Force =-0.1845430E-02[-0.185E-02,-0.184E-02]  d Ewald  =-0.1845431E-02 0.563E-09


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


    POTLOK:  cpu time      2.8727: real time      2.8824


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.577E-04   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.8501
 eigenvalue spectrum of G is  7.7266  0.1492  0.1492  3.3757


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


    WAVPRE:  cpu time      0.0203: real time      0.2299
    FEWALD:  cpu time      0.0125: real time      0.0126

 real space projection operators:
  total allocation   :      20739.44 KBytes
  max/ min on nodes  :       1243.96        469.39

    ORTHCH:  cpu time      0.5867: real time      0.5893
    POTLOK:  cpu time      2.8741: real time      2.8841
    EDDIAG:  cpu time    279.1380: real time    280.4832
    CHARGE:  cpu time      0.1734: real time      0.1742
 writing wavefunctions
     LOOP+:  cpu time   4137.4451: real time   4178.1183


--------------------------------------- Ionic step       23  -------------------------------------------




--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1762: real time      0.1772
    SETDIJ:  cpu time      2.6857: real time      2.6966
    TRIAL :  cpu time    280.4879: real time    281.9925
    CORREC:  cpu time    297.3874: real time    299.0580
    CHARGE:  cpu time      0.1689: real time      0.1699
    --------------------------------------------
      LOOP:  cpu time    580.9191: real time    584.1077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7148314E-04  (-0.6515724E-04)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298453 magnetization       2.8715075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.77901319
  -Hartree energ DENC   =    -27092.43313830
  -exchange      EXHF   =      4808.53037746
  -V(xc)+E(xc)   XCENC  =      1971.02044355
  PAW double counting   =    319221.85677550  -318344.24426520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22837904
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49948014 eV

  energy without entropy =    -2093.49948014  energy(sigma->0) =    -2093.49948014
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1824: real time      0.1834
    SETDIJ:  cpu time      2.6922: real time      2.7018
    TRIAL :  cpu time    283.4175: real time    285.0083
    CORREC:  cpu time    284.3113: real time    285.8486
    CHARGE:  cpu time      0.1695: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time    570.7739: real time    573.9250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6514167E-04  (-0.1204328E-04)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298684 magnetization       2.8715096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.77901319
  -Hartree energ DENC   =    -27092.43747242
  -exchange      EXHF   =      4808.52974753
  -V(xc)+E(xc)   XCENC  =      1971.02020460
  PAW double counting   =    319221.87691706  -318344.26423357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22341438
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49954528 eV

  energy without entropy =    -2093.49954528  energy(sigma->0) =    -2093.49954528
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      2.2023: real time      2.2103
    SETDIJ:  cpu time      2.7520: real time      2.7625
    TRIAL :  cpu time    360.7741: real time    363.1197
    CORREC:  cpu time    304.2872: real time    306.0755
    CHARGE:  cpu time      0.1706: real time      0.1714
    --------------------------------------------
      LOOP:  cpu time    670.1989: real time    674.3529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1204253E-04  (-0.2644546E-05)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298855 magnetization       2.8715120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.77901319
  -Hartree energ DENC   =    -27092.43957978
  -exchange      EXHF   =      4808.53020388
  -V(xc)+E(xc)   XCENC  =      1971.02039362
  PAW double counting   =    319221.89846066  -318344.28578464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22195697
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49955732 eV

  energy without entropy =    -2093.49955732  energy(sigma->0) =    -2093.49955732
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1831: real time      0.1839
    SETDIJ:  cpu time      2.6875: real time      2.6968
    TRIAL :  cpu time    308.4313: real time    311.0435
    CORREC:  cpu time    279.8958: real time    281.1080
    CHARGE:  cpu time      0.1706: real time      0.1714
    --------------------------------------------
      LOOP:  cpu time    591.3694: real time    595.2116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2641574E-05  (-0.6370175E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298866 magnetization       2.8715121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.77901319
  -Hartree energ DENC   =    -27092.43641591
  -exchange      EXHF   =      4808.53018821
  -V(xc)+E(xc)   XCENC  =      1971.02037515
  PAW double counting   =    319221.84150569  -318344.22892910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22498991
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49955996 eV

  energy without entropy =    -2093.49955996  energy(sigma->0) =    -2093.49955996
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1835: real time      0.1844
    SETDIJ:  cpu time      2.6812: real time      2.6899
    TRIAL :  cpu time    279.1712: real time    280.3798
    CORREC:  cpu time    279.3336: real time    280.5483
    EDDIAG:  cpu time    327.5407: real time    329.0010
    CHARGE:  cpu time      1.1898: real time      1.1947
    --------------------------------------------
      LOOP:  cpu time    890.1011: real time    894.0111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6359960E-06  (-0.1890810E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298849 magnetization       2.8715119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.77901319
  -Hartree energ DENC   =    -27092.43646259
  -exchange      EXHF   =      4808.53024177
  -V(xc)+E(xc)   XCENC  =      1971.02038176
  PAW double counting   =    319221.78808846  -318344.17550791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22497183
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49956060 eV

  energy without entropy =    -2093.49956060  energy(sigma->0) =    -2093.49956060
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9605


 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  -5.0354       2  -5.2475       3  -4.6992       4  -5.3180       5  -5.3598
       6  -5.3619       7  -5.2087       8  -5.3657       9  -5.3321      10  -5.2384
      11  -5.2825      12  -5.3389      13  -5.3471      14  -4.7271      15  -5.3490
      16  -5.3456      17 -70.7499      18 -70.8658      19 -70.9339      20 -70.8038
      21 -70.9005      22 -70.9068      23 -70.9035      24 -70.9339      25 -70.9013
      26 -70.7004      27 -70.8047      28 -70.9161      29 -70.8033      30 -70.9160
      31 -70.8559      32 -82.1250      33 -82.0205      34 -82.0555      35 -82.0577
      36 -82.1780      37 -82.1280      38 -82.1186      39 -82.0803      40 -81.8730
      41 -82.1351      42 -82.1106      43 -82.1400      44 -81.3988      45 -82.1358
      46 -82.1308      47 -82.1696      48 -81.9127      49 -81.4324      50 -82.1038
      51 -82.1250      52 -82.1561      53 -81.9501      54 -82.1450      55 -82.1406
      56 -82.0491      57 -82.1685      58 -81.9819      59 -82.0956      60 -82.0049
      61 -82.1180      62 -82.0706      63 -82.1627      64 -81.1449      65 -81.6019
      66 -81.7556      67 -81.8028      68 -81.7869      69 -81.7444      70 -81.8296
      71 -81.8025      72 -81.7681      73 -81.7886      74 -81.0913      75 -81.8099
      76 -81.7898      77 -81.7665      78 -81.6455      79 -81.7985      80 -63.3485
      81 -63.5733      82 -63.5656      83 -63.5847      84 -62.2053      85 -63.5662
      86 -63.5315      87 -63.5935      88 -63.5810      89 -63.4620      90 -63.5320
      91 -63.4113      92 -63.5945      93 -63.5649      94 -63.4967      95 -63.5001
      96 -64.0251      97 -64.0630      98 -64.3403      99 -64.3939     100 -64.3952
     101 -64.3114     102 -64.4096     103 -64.4178     104 -64.3404     105 -64.3993
     106 -64.0834     107 -64.3974     108 -64.3284     109 -64.3542     110 -64.3134
     111 -64.4158     112 -63.3668     113 -62.2032     114 -63.4781     115 -63.4520
     116 -63.4990     117 -63.3851     118 -63.4750     119 -63.4992     120 -63.4368
     121 -63.5149     122 -63.3748     123 -63.3871     124 -63.3406     125 -63.4616
     126 -63.3622     127 -63.4972     128 -64.0160     129 -64.1512     130 -64.2685
     131 -64.2316     132 -64.2629     133 -64.2230     134 -64.3162     135 -64.2900
     136 -64.2713     137 -64.2842     138 -63.9284     139 -64.3082     140 -64.2649
     141 -64.2893     142 -63.9231     143 -64.2734     144 -62.0233     145 -63.0978
     146 -63.1731     147 -63.2917     148 -63.2297     149 -63.2199     150 -63.2666
     151 -63.2718     152 -63.2591     153 -63.2430     154 -62.9258     155 -63.2514
     156 -63.2473     157 -63.1580     158 -63.1976     159 -63.2186     160 -64.2101
     161 -64.0127     162 -64.2052     163 -64.2034     164 -64.3117     165 -64.2263
     166 -64.2650     167 -64.2692     168 -64.1224     169 -64.2964     170 -64.1965
     171 -64.2774     172 -63.9667     173 -64.2511     174 -64.2480     175 -64.3189
     176 -63.1975     177 -63.2536     178 -61.9104     179 -63.2639     180 -63.2449
     181 -63.2456     182 -63.1398     183 -63.2509     184 -62.9649     185 -63.1404
     186 -63.2340     187 -63.2658     188 -63.2248     189 -63.1556     190 -63.2625
     191 -63.2046     192 -64.2579     193 -64.3886     194 -64.1950     195 -64.3258
     196 -64.3083     197 -64.3672     198 -64.2934     199 -64.3726     200 -64.3093
     201 -64.0538     202 -64.3631     203 -64.3400     204 -64.3558     205 -63.9969
     206 -64.3789     207 -64.3640     208 -36.5493



 E-fermi :   2.3202     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2952860765

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8125      1.00000
      2     -23.7819      1.00000
      3     -23.7384      1.00000
      4     -23.6811      1.00000
      5     -23.6708      1.00000
      6     -23.6444      1.00000
      7     -23.5526      1.00000
      8     -23.5019      1.00000
      9     -23.4013      1.00000
     10     -23.3692      1.00000
     11     -23.3398      1.00000
     12     -23.3125      1.00000
     13     -23.2930      1.00000
     14     -23.2600      1.00000
     15     -23.2325      1.00000
     16     -23.2150      1.00000
     17     -23.1046      1.00000
     18     -23.0723      1.00000
     19     -23.0507      1.00000
     20     -23.0371      1.00000
     21     -23.0275      1.00000
     22     -23.0090      1.00000
     23     -23.0002      1.00000
     24     -22.9742      1.00000
     25     -22.9214      1.00000
     26     -22.8888      1.00000
     27     -22.8767      1.00000
     28     -22.8697      1.00000
     29     -22.6589      1.00000
     30     -22.6076      1.00000
     31     -22.5790      1.00000
     32     -22.5185      1.00000
     33     -22.4802      1.00000
     34     -22.4266      1.00000
     35     -22.4092      1.00000
     36     -22.3731      1.00000
     37     -22.3615      1.00000
     38     -22.3302      1.00000
     39     -22.3054      1.00000
     40     -22.2953      1.00000
     41     -22.2832      1.00000
     42     -22.2715      1.00000
     43     -22.2314      1.00000
     44     -22.1957      1.00000
     45     -21.9342      1.00000
     46     -21.9299      1.00000
     47     -21.9295      1.00000
     48     -21.9191      1.00000
     49     -21.9132      1.00000
     50     -21.9117      1.00000
     51     -21.8966      1.00000
     52     -21.8946      1.00000
     53     -21.8929      1.00000
     54     -21.8927      1.00000
     55     -21.8725      1.00000
     56     -21.8708      1.00000
     57     -21.8511      1.00000
     58     -21.8174      1.00000
     59     -21.7750      1.00000
     60     -21.7591      1.00000
     61     -21.7389      1.00000
     62     -21.7257      1.00000
     63     -21.7074      1.00000
     64     -21.6905      1.00000
     65     -21.6300      1.00000
     66     -21.5862      1.00000
     67     -21.5685      1.00000
     68     -21.5602      1.00000
     69     -21.5441      1.00000
     70     -21.4863      1.00000
     71     -21.4711      1.00000
     72     -21.4649      1.00000
     73     -21.4551      1.00000
     74     -21.4421      1.00000
     75     -21.4312      1.00000
     76     -21.4107      1.00000
     77     -21.3843      1.00000
     78     -21.3700      1.00000
     79     -21.3497      1.00000
     80     -21.3060      1.00000
     81     -21.2554      1.00000
     82     -21.2172      1.00000
     83     -21.1930      1.00000
     84     -21.1630      1.00000
     85     -21.1428      1.00000
     86     -21.1389      1.00000
     87     -21.1304      1.00000
     88     -21.1085      1.00000
     89     -21.1042      1.00000
     90     -21.0946      1.00000
     91     -21.0876      1.00000
     92     -21.0767      1.00000
     93     -21.0706      1.00000
     94     -21.0578      1.00000
     95     -21.0492      1.00000
     96     -21.0451      1.00000
     97     -21.0376      1.00000
     98     -21.0262      1.00000
     99     -21.0204      1.00000
    100     -21.0162      1.00000
    101     -21.0078      1.00000
    102     -20.9860      1.00000
    103     -20.9818      1.00000
    104     -20.9804      1.00000
    105     -20.9613      1.00000
    106     -20.9535      1.00000
    107     -20.9356      1.00000
    108     -20.9081      1.00000
    109     -20.8532      1.00000
    110     -20.8476      1.00000
    111     -20.8191      1.00000
    112     -20.8179      1.00000
    113     -20.8035      1.00000
    114     -20.7993      1.00000
    115     -20.7881      1.00000
    116     -20.7407      1.00000
    117     -20.6863      1.00000
    118     -20.6741      1.00000
    119     -20.6430      1.00000
    120     -20.6335      1.00000
    121     -20.6208      1.00000
    122     -20.6196      1.00000
    123     -20.6153      1.00000
    124     -20.6035      1.00000
    125     -20.0028      1.00000
    126     -19.8939      1.00000
    127     -19.7271      1.00000
    128     -19.5785      1.00000
    129     -13.6476      1.00000
    130     -13.6410      1.00000
    131     -13.6380      1.00000
    132     -13.6267      1.00000
    133     -13.6235      1.00000
    134     -13.6223      1.00000
    135     -13.6200      1.00000
    136     -13.6171      1.00000
    137     -13.6131      1.00000
    138     -13.6117      1.00000
    139     -13.6093      1.00000
    140     -13.6031      1.00000
    141     -13.5997      1.00000
    142     -13.5982      1.00000
    143     -13.5927      1.00000
    144     -13.5902      1.00000
    145     -13.5809      1.00000
    146     -13.5744      1.00000
    147     -13.5718      1.00000
    148     -13.5685      1.00000
    149     -13.5651      1.00000
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 Fermi energy:         2.3202035172

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8125      1.00000
      2     -23.7818      1.00000
      3     -23.7383      1.00000
      4     -23.6808      1.00000
      5     -23.6708      1.00000
      6     -23.6444      1.00000
      7     -23.5520      1.00000
      8     -23.5012      1.00000
      9     -23.4013      1.00000
     10     -23.3692      1.00000
     11     -23.3398      1.00000
     12     -23.3122      1.00000
     13     -23.2925      1.00000
     14     -23.2597      1.00000
     15     -23.2320      1.00000
     16     -23.2137      1.00000
     17     -23.1046      1.00000
     18     -23.0723      1.00000
     19     -23.0507      1.00000
     20     -23.0370      1.00000
     21     -23.0273      1.00000
     22     -23.0078      1.00000
     23     -23.0001      1.00000
     24     -22.9740      1.00000
     25     -22.9202      1.00000
     26     -22.8878      1.00000
     27     -22.8746      1.00000
     28     -22.8673      1.00000
     29     -22.6588      1.00000
     30     -22.6070      1.00000
     31     -22.5788      1.00000
     32     -22.5176      1.00000
     33     -22.4801      1.00000
     34     -22.4265      1.00000
     35     -22.4091      1.00000
     36     -22.3730      1.00000
     37     -22.3613      1.00000
     38     -22.3295      1.00000
     39     -22.3048      1.00000
     40     -22.2944      1.00000
     41     -22.2811      1.00000
     42     -22.2701      1.00000
     43     -22.2297      1.00000
     44     -22.1933      1.00000
     45     -21.9342      1.00000
     46     -21.9299      1.00000
     47     -21.9295      1.00000
     48     -21.9191      1.00000
     49     -21.9132      1.00000
     50     -21.9117      1.00000
     51     -21.8966      1.00000
     52     -21.8946      1.00000
     53     -21.8929      1.00000
     54     -21.8927      1.00000
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    645      10.0193      0.00000
    646      10.0365      0.00000
    647      10.0746      0.00000
    648      10.0811      0.00000
    649      10.1172      0.00000
    650      10.1544      0.00000
    651      10.1774      0.00000
    652      10.1867      0.00000
    653      10.1954      0.00000
    654      10.2072      0.00000
    655      10.2298      0.00000
    656      10.2571      0.00000
    657      10.2924      0.00000
    658      10.2996      0.00000
    659      10.3090      0.00000
    660      10.3166      0.00000
    661      10.3316      0.00000
    662      10.3556      0.00000
    663      10.3757      0.00000
    664      10.3859      0.00000
    665      10.4224      0.00000
    666      10.4535      0.00000
    667      10.4622      0.00000
    668      10.4803      0.00000
    669      10.5124      0.00000
    670      10.5170      0.00000
    671      10.5413      0.00000
    672      10.5459      0.00000
    673      10.5683      0.00000
    674      10.5815      0.00000
    675      10.6021      0.00000
    676      10.6201      0.00000
    677      10.6261      0.00000
    678      10.6570      0.00000
    679      10.6864      0.00000
    680      10.7031      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.080
  0.182   2.592  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.080  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.055   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.689
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.260
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.263
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.749   0.000   5.306
  138        1.555   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.285
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.294
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001  -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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.632   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    513.5236: real time    515.6243
    FORNL :  cpu time      0.8105: real time      0.8139
    STRESS:  cpu time      2.4515: real time      2.4620
    FORCOR:  cpu time      0.1942: real time      0.1949
    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  -14574.64523-13305.47826-14593.31743   298.33377  -194.48485   907.26359
  Hartree  8665.86469  9790.30712  8636.26567   186.58428  -162.88823   714.15802
  E(xc)   -3265.50733 -3261.20112 -3264.09475    -1.15377    -0.13403     0.29111
  Local   -9926.89465-12301.10833 -9853.03829  -483.87300   363.60369 -1618.02924
  n-local  -524.25747  -580.49924  -546.44685    14.99098     1.00471    -2.25356
  augment   648.52052   655.88167   648.77930    -3.30286     0.35021    -1.09340
  Kinetic 19640.40068 19656.61723 19643.72060    -6.90950     3.33357    -1.88573
  Fock    -3096.99885 -3093.44463 -3094.36895    -1.13433    -1.44615     1.21391
  -------------------------------------------------------------------------------------
  Total     -36.29727   -41.70518   -25.28032     3.53558     9.33891    -0.33529
  in kB     -19.18821   -22.04706   -13.36421     1.86905     4.93693    -0.17725
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.115E+01 -.446E+02 0.292E+02   -.143E+01 0.429E+02 -.289E+02   0.204E+00 0.123E+01 -.210E+00
   -.365E+01 -.748E+01 0.956E+01   0.328E+01 0.705E+01 -.950E+01   0.272E+00 0.312E+00 -.443E-01
   -.295E+02 0.478E+02 0.330E+02   0.282E+02 -.463E+02 -.323E+02   0.956E+00 -.117E+01 -.505E+00
   0.115E+01 -.113E+02 0.298E+02   -.145E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.798E+01 -.750E+01 0.341E+02   -.819E+01 0.720E+01 -.335E+02   0.159E+00 0.218E+00 -.433E+00
   0.967E+01 -.278E+01 0.210E+02   -.997E+01 0.247E+01 -.206E+02   0.222E+00 0.232E+00 -.292E+00
   0.186E+02 0.327E+01 0.225E+02   -.188E+02 -.331E+01 -.221E+02   0.144E+00 0.287E-01 -.302E+00
   0.833E+01 -.710E+01 0.298E+02   -.861E+01 0.681E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.684E+01 -.486E+01 -.216E+02   -.634E+01 0.487E+01 0.212E+02   -.364E+00 -.878E-02 0.306E+00
   0.796E+01 0.114E+02 -.311E+02   -.757E+01 -.111E+02 0.304E+02   -.287E+00 -.209E+00 0.526E+00
   -.836E+01 0.210E+02 -.187E+02   0.854E+01 -.204E+02 0.184E+02   -.134E+00 -.439E+00 0.249E+00
   -.423E+00 0.674E+01 -.274E+02   0.771E+00 -.643E+01 0.268E+02   -.257E+00 -.228E+00 0.431E+00
   -.187E+02 -.690E+01 -.168E+02   0.188E+02 0.700E+01 0.166E+02   -.753E-01 -.783E-01 0.176E+00
   -.249E+02 0.204E+02 -.788E+02   0.244E+02 -.197E+02 0.767E+02   0.371E+00 -.556E+00 0.152E+01
   -.266E+01 0.120E+02 -.280E+02   0.295E+01 -.116E+02 0.276E+02   -.216E+00 -.302E+00 0.316E+00
   -.812E+01 -.267E+01 -.252E+02   0.837E+01 0.283E+01 0.246E+02   -.180E+00 -.116E+00 0.421E+00
   -.181E+02 -.744E+00 -.588E+01   0.170E+02 0.108E+01 0.513E+01   0.124E+01 -.343E+00 0.777E+00
   -.135E+02 -.774E+01 -.590E+01   0.128E+02 0.706E+01 0.484E+01   0.721E+00 0.744E+00 0.110E+01
   -.127E+02 -.769E+01 -.675E+01   0.119E+02 0.694E+01 0.606E+01   0.853E+00 0.822E+00 0.718E+00
   -.765E+01 -.884E+01 -.389E+01   0.760E+01 0.796E+01 0.337E+01   0.366E-01 0.941E+00 0.537E+00
   -.984E+01 -.682E+01 -.850E+01   0.919E+01 0.627E+01 0.754E+01   0.676E+00 0.596E+00 0.998E+00
   -.102E+02 -.560E+01 -.411E+01   0.943E+01 0.488E+01 0.333E+01   0.766E+00 0.792E+00 0.808E+00
   -.120E+02 -.587E+01 -.430E+01   0.112E+02 0.520E+01 0.362E+01   0.865E+00 0.723E+00 0.704E+00
   0.128E+02 0.841E+01 0.576E+01   -.120E+02 -.768E+01 -.485E+01   -.785E+00 -.791E+00 -.953E+00
   0.128E+02 0.478E+01 0.638E+01   -.120E+02 -.419E+01 -.568E+01   -.822E+00 -.645E+00 -.726E+00
   0.121E+02 0.451E+01 0.621E+01   -.113E+02 -.403E+01 -.536E+01   -.864E+00 -.531E+00 -.872E+00
   0.128E+02 0.924E+01 0.547E+01   -.119E+02 -.839E+01 -.475E+01   -.870E+00 -.919E+00 -.741E+00
   0.121E+02 0.835E+01 0.357E+01   -.113E+02 -.769E+01 -.292E+01   -.914E+00 -.727E+00 -.663E+00
   0.105E+02 0.278E+01 0.436E+01   -.970E+01 -.221E+01 -.364E+01   -.860E+00 -.620E+00 -.749E+00
   0.141E+02 0.633E+01 0.655E+01   -.132E+02 -.569E+01 -.575E+01   -.991E+00 -.696E+00 -.833E+00
   0.130E+02 0.765E+01 0.336E+01   -.122E+02 -.712E+01 -.278E+01   -.869E+00 -.583E+00 -.609E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.143E+02 0.204E+02   -.200E+01 0.154E+00 0.139E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.201E+01 0.228E+00 0.308E+00
   -.223E+02 -.123E+02 -.143E+02   0.241E+02 0.127E+02 0.143E+02   -.170E+01 -.444E+00 0.440E-01
   -.218E+02 -.799E+01 -.231E+02   0.241E+02 0.817E+01 0.225E+02   -.227E+01 -.173E+00 0.611E+00
   -.189E+02 -.997E+01 -.184E+02   0.210E+02 0.102E+02 0.176E+02   -.206E+01 -.236E+00 0.733E+00
   -.151E+02 -.139E+02 -.161E+02   0.173E+02 0.141E+02 0.155E+02   -.212E+01 -.184E+00 0.613E+00
   -.171E+02 -.137E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.437E+00 0.555E+00
   -.156E+02 -.109E+02 -.169E+02   0.178E+02 0.113E+02 0.162E+02   -.216E+01 -.378E+00 0.611E+00
   0.193E+02 0.907E+01 0.202E+02   -.214E+02 -.985E+01 -.196E+02   0.211E+01 0.775E+00 -.587E+00
   0.222E+02 0.125E+02 0.196E+02   -.242E+02 -.128E+02 -.184E+02   0.190E+01 0.258E+00 -.114E+01
   0.173E+02 0.153E+02 0.197E+02   -.194E+02 -.152E+02 -.192E+02   0.201E+01 -.530E-01 -.450E+00
   0.200E+02 0.132E+02 0.172E+02   -.219E+02 -.135E+02 -.168E+02   0.193E+01 0.269E+00 -.411E+00
   0.438E+00 0.390E+01 0.216E+02   -.641E+01 -.675E+01 -.200E+02   0.586E+01 0.282E+01 -.158E+01
   0.192E+02 0.103E+02 0.167E+02   -.212E+02 -.106E+02 -.163E+02   0.201E+01 0.284E+00 -.485E+00
   0.207E+02 0.120E+02 0.203E+02   -.229E+02 -.122E+02 -.196E+02   0.217E+01 0.267E+00 -.617E+00
   0.184E+02 0.120E+02 0.172E+02   -.205E+02 -.124E+02 -.166E+02   0.205E+01 0.335E+00 -.600E+00
   -.704E+01 0.222E+01 -.222E+02   0.973E+01 -.328E+01 0.207E+02   -.265E+01 0.104E+01 0.148E+01
   0.615E+01 0.328E+01 -.331E+02   0.526E+00 -.418E+01 0.290E+02   -.658E+01 0.891E+00 0.408E+01
   -.108E+02 0.122E+02 -.239E+02   0.130E+02 -.119E+02 0.217E+02   -.223E+01 -.279E+00 0.226E+01
   -.121E+02 0.669E+01 -.265E+02   0.143E+02 -.651E+01 0.238E+02   -.218E+01 -.175E+00 0.265E+01
   -.843E+01 0.746E+01 -.255E+02   0.106E+02 -.744E+01 0.228E+02   -.210E+01 -.267E-01 0.259E+01
   -.139E+02 0.735E+01 -.300E+02   0.148E+02 -.762E+01 0.264E+02   -.869E+00 0.262E+00 0.354E+01
   -.543E+01 0.115E+02 -.243E+02   0.780E+01 -.113E+02 0.215E+02   -.233E+01 -.241E+00 0.269E+01
   -.575E+01 0.110E+02 -.241E+02   0.796E+01 -.106E+02 0.215E+02   -.217E+01 -.369E+00 0.253E+01
   0.111E+02 -.132E+02 0.271E+02   -.133E+02 0.128E+02 -.247E+02   0.212E+01 0.410E+00 -.237E+01
   0.104E+02 -.848E+01 0.210E+02   -.127E+02 0.843E+01 -.186E+02   0.223E+01 0.543E-01 -.237E+01
   0.516E+01 -.441E+01 0.238E+02   -.756E+01 0.451E+01 -.216E+02   0.238E+01 -.873E-01 -.219E+01
   0.578E+01 -.113E+02 0.262E+02   -.849E+01 0.110E+02 -.235E+02   0.267E+01 0.307E+00 -.261E+01
   0.365E+01 -.154E+02 0.254E+02   -.617E+01 0.145E+02 -.229E+02   0.249E+01 0.901E+00 -.244E+01
   0.679E+01 -.644E+01 0.263E+02   -.915E+01 0.630E+01 -.237E+02   0.232E+01 0.127E+00 -.257E+01
   0.118E+02 -.689E+01 0.275E+02   -.141E+02 0.685E+01 -.246E+02   0.221E+01 0.365E-01 -.281E+01
   0.825E+01 -.105E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.213E+01 0.124E+00 -.269E+01
   0.333E+01 -.142E+02 0.853E+01   -.646E+01 0.138E+02 -.224E+01   0.309E+01 0.331E+00 -.620E+01
   -.554E+01 -.715E+01 -.123E+02   0.235E+01 0.585E+01 0.148E+02   0.315E+01 0.128E+01 -.243E+01
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 -----------------------------------------------------------------------------------------------
   0.384E+01 -.880E+00 0.100E+02   0.433E-12 0.391E-12 0.161E-12   -.379E+01 0.104E+01 -.919E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58281      2.55439      4.98844        -0.000335     -0.000938      0.000005
      1.61243     -1.00616     11.86006        -0.000641      0.000424      0.000685
      1.73574     10.31033      4.94711         0.003234     -0.001708     -0.001392
     -0.18968      6.50411     11.88837        -0.001676      0.000444      0.000788
     10.92714      2.63246      4.98475        -0.000150     -0.000115      0.000121
      8.94435     -1.00829     11.83924        -0.000499     -0.001021     -0.000526
      9.20575     10.17921      4.97521         0.000493     -0.001678      0.000273
      7.14911      6.51009     11.84882        -0.000370     -0.000330     -0.000357
     -0.00746      1.19874      1.91455        -0.000792      0.000426     -0.000131
     -1.96843     -2.42364      8.76370         0.003202      0.001147     -0.000638
     -1.87036      8.75789      1.90681        -0.000011      0.000691      0.000699
     -3.84786      5.09347      8.78201         0.000947      0.000788     -0.000855
      7.17895      1.16960      1.96816        -0.001394     -0.001263      0.001143
      5.27064     -2.36923      8.64971         0.000062      0.000062     -0.000946
      5.45769      8.74576      1.91066        -0.000290     -0.000428     -0.000620
      3.45508      5.07101      8.77202        -0.000288      0.000147      0.000201
      1.86712     -5.26428     12.33407        -0.002226      0.000744     -0.001587
      2.02813      5.95118      5.47546         0.000392      0.000830     -0.000212
      0.05140      2.30334     12.33809        -0.000540      0.000840      0.000565
     11.23455     -1.60942      5.45949         0.001024     -0.001480     -0.001037
      9.16858     -5.24019     12.33145        -0.000916     -0.000361      0.000972
      9.35891      5.93346      5.45952         0.000392     -0.000814      0.000046
      7.38198      2.27891     12.34612         0.000261     -0.001995      0.000494
     -0.29616      5.45264      1.41835         0.000447      0.001531      0.000069
     -2.27664      1.82514      8.29035        -0.000220      0.000839      0.000433
     -2.12420     12.94578      1.40322        -0.000763      0.000313      0.000019
     -4.09703      9.27212      8.30429         0.000272     -0.000021      0.000616
      7.01353      5.44044      1.43054        -0.000985     -0.000377      0.001438
      5.03288      1.78090      8.31366        -0.000005     -0.000591      0.000305
      5.23228     12.95849      1.42120        -0.000771     -0.000749     -0.000435
      3.21782      9.34840      8.27702        -0.000205     -0.000056     -0.000948
      3.82512      5.41360      1.15005        -0.000899      0.000211      0.000687
      1.82401      1.75897      8.09136         0.002346      0.001666      0.002459
      2.01775     12.91811      1.19290        -0.001283     -0.000196      0.000887
      0.00750      9.31378      8.00949         0.000650      0.002320      0.000305
     11.15741      5.38927      1.17267         0.000055     -0.000639     -0.000228
      9.19593      1.74250      8.06438         0.005500     -0.001376     -0.002488
      9.34786     12.92159      1.15119        -0.000609      0.000855     -0.000549
      7.36319      9.24163      8.06475        -0.000170     -0.001577      0.000611
     -0.23071     -1.52171      5.71429         0.002080      0.002519      0.000547
     -2.28694     -5.15903     12.54340        -0.000716      0.000569     -0.000738
     -2.10242      5.97890      5.70573        -0.004770      0.001350     -0.003972
     -4.07250      2.34217     12.58127         0.005007      0.000071      0.000289
      7.13452     -1.56435      5.72872        -0.005782     -0.007225      0.000528
      5.04680     -5.19699     12.60488        -0.001169      0.000413     -0.000122
      5.22046      5.99049      5.71941         0.000092     -0.000765      0.001244
      3.24671      2.34181     12.58318        -0.000512     -0.000268     -0.004274
      3.76749      2.44906      1.01817        -0.000924      0.000092      0.000513
      1.76267     -1.20538      8.07504         0.001293      0.000566     -0.000364
      1.97724      9.93728      1.07727        -0.002694      0.002896      0.005134
     -0.03529      6.32175      7.95885        -0.000515      0.002103     -0.000666
     11.10668      2.40081      1.08340        -0.000580     -0.000842      0.000423
      9.23310     -1.24115      7.97299        -0.006954     -0.002211      0.001959
      9.29577      9.93228      1.07275         0.002714     -0.000394     -0.004274
      7.31385      6.26523      7.95706         0.002064     -0.002393      0.000324
     -0.22611      1.45902      5.81185        -0.001905      0.002411      0.002149
     -2.22722     -2.18348     12.66432        -0.000243      0.001067     -0.000205
     -2.07963      8.95893      5.78040         0.007258      0.003303     -0.003026
     -4.02657      5.30856     12.69311        -0.000417     -0.000256      0.000940
      7.08858      1.43362      5.82690         0.000653     -0.000924      0.000229
      5.09772     -2.20920     12.69556        -0.007490     -0.008253     -0.003025
      5.28686      8.97919      5.80372         0.000629     -0.000990      0.000137
      3.28639      5.32948     12.66585        -0.001474     -0.000578     -0.001020
      3.60670     -0.16188      2.70838        -0.000667     -0.000255     -0.000095
      1.60252     -3.84264      9.63153        -0.000006     -0.000026      0.002696
      1.83233      7.32696      2.73977        -0.000264     -0.000060      0.000190
     -0.15411      3.71525      9.62472        -0.001371      0.000234      0.002593
     10.96136     -0.20694      2.74729        -0.000939     -0.000276     -0.000172
      8.98117     -3.85168      9.62182        -0.000344     -0.001660      0.000350
      9.15541      7.31610      2.74135        -0.004463      0.003644      0.004305
      7.16837      3.65033      9.62526         0.000337     -0.000937      0.001515
     -0.09257      4.06681      4.14341         0.000488      0.001511     -0.000580
     -2.08002      0.43116     11.00578         0.000742      0.000571     -0.000759
     -1.90818     11.52838      4.09693         0.003548      0.002672      0.000143
     -3.88259      7.91828     11.02184         0.007182     -0.001067      0.003314
      7.21510      4.05675      4.15501         0.000042     -0.000153      0.001356
      5.25295      0.40391     11.03532        -0.001463     -0.000442     -0.000049
      5.53829     11.58052      4.12168         0.001723     -0.001993     -0.001192
      3.43668      7.93766     10.99827        -0.000883      0.000707     -0.000482
     -1.75411     -1.98314      5.83743         0.002548     -0.000740     -0.003446
     -3.80709     -5.62086     12.68248         0.000018     -0.000368     -0.000995
     -3.62870      5.53283      5.84411         0.001358      0.001524     -0.002111
     -5.59889      1.90295     12.72449        -0.000934     -0.002244     -0.000185
      5.70130     -2.16271      5.92299         0.004176      0.000153     -0.000204
      3.52647     -5.66204     12.74193         0.000431     -0.000318      0.000430
      3.69291      5.55987      5.86731         0.000317      0.000371      0.001997
      1.71870      1.90245     12.71194        -0.000333      0.001798      0.000411
      5.35488      5.85129      1.02573        -0.000674      0.000735      0.000227
      3.36152      2.16288      7.95829        -0.000735      0.001834     -0.000135
      3.55542     13.33511      1.05838         0.000486     -0.000151      0.001721
      1.54594      9.71777      7.89816         0.000635      0.001189     -0.000707
     12.68354      5.83337      1.03715        -0.000815      0.000361     -0.000210
     10.70748      2.23870      7.91532        -0.001144      0.000274      0.000792
     10.86820     13.37199      0.99128        -0.000031      0.001460     -0.001026
      8.89050      9.67339      7.92695         0.000520      0.000491      0.000631
      3.90548      1.37725      2.20113        -0.000523      0.001207      0.000292
      1.71182     -2.23826      9.33671        -0.000403      0.001433     -0.000130
      2.10025      8.88906      2.30931         0.000184      0.000767     -0.000638
      0.08052      5.29324      9.21690        -0.001553      0.001625     -0.001163
     11.22746      1.36355      2.32884        -0.001146     -0.000264      0.000818
      9.31595     -2.29386      9.21202         0.001807     -0.000162     -0.000934
      9.41137      8.88262      2.30833        -0.000142     -0.000482      0.000036
      7.44906      5.21152      9.18723         0.001186     -0.001922      0.000654
     -0.33983      2.49878      4.56552        -0.000005      0.001820     -0.000116
     -2.35095     -1.13285     11.43209         0.000680      0.000254      0.000252
     -2.30579      9.97293      4.53500        -0.000354      0.002416      0.001202
     -4.17339      6.36346     11.46578        -0.001369      0.000532      0.000843
      6.97298      2.49162      4.59136         0.000614     -0.002297      0.001110
      4.96935     -1.15577     11.46711        -0.001712     -0.002506      0.001302
      5.21430     10.02533      4.56205         0.002349      0.000119     -0.000498
      3.17099      6.36603     11.41770        -0.000378      0.000896     -0.000057
      5.02793      2.39758      0.06183        -0.001722     -0.000486      0.000418
      3.10741     -1.32860      7.29760        -0.000123      0.000178     -0.000835
      3.23979      9.86663      0.11575         0.002732      0.000382     -0.000932
      1.22842      6.22648      7.00238        -0.000178      0.000267      0.000318
     12.36094      2.31497      0.11376         0.000059     -0.000543      0.000772
     10.49841     -1.34323      7.01870         0.001709     -0.002206     -0.001553
     10.55259      9.84221      0.11053         0.000508     -0.001845      0.001016
      8.56803      6.19638      6.98810         0.001683     -0.002459      0.001321
     -1.50002      1.55169      6.75735        -0.000752      0.002663      0.000238
     -3.47527     -2.10977     13.64275         0.000348      0.001661      0.000542
     -3.31490      8.99375      6.77894        -0.002593      0.000340      0.002977
     -5.29520      5.34186     13.63962        -0.001021     -0.001389      0.000459
      5.83588      1.54251      6.79197         0.001228     -0.000812     -0.001768
      3.84919     -2.12863     13.66996        -0.000017     -0.000865      0.003026
      4.02406      9.06835      6.75767        -0.000171     -0.000099     -0.000852
      2.02541      5.41705     13.62563        -0.000305     -0.001480      0.000565
      4.85528     -1.05830      2.12158        -0.000350      0.000632      0.000628
      2.84395     -4.63943      8.92819         0.000384      0.001411      0.000232
      3.05748      6.46437      2.09453         0.000455     -0.001802     -0.001122
      1.09234      2.88099      8.99395         0.000698      0.001602      0.001173
     12.18650     -1.07038      2.10732         0.000261      0.000547      0.000595
     10.19741     -4.75865      9.02484        -0.000162     -0.004458      0.003246
     10.38119      6.44127      2.11312        -0.000443     -0.000705      0.000369
      8.39374      2.76210      9.01819        -0.001381     -0.002359      0.002930
     -1.33493      4.92012      4.76659         0.001831      0.003449     -0.001772
     -3.31556      1.29112     11.62875        -0.000092      0.000589     -0.001836
     -3.06562     12.47378      4.76820         0.008542      0.006934      0.003737
     -5.10157      8.82633     11.61198        -0.001133      0.000404     -0.000968
      5.99024      4.93446      4.77883        -0.000323     -0.000475      0.001151
      4.02846      1.29135     11.64922        -0.000161      0.001679      0.001045
      7.99986     -2.49289      4.73189         0.003247     -0.001833     -0.002273
      2.21826      8.80175     11.64864        -0.000270      0.001026     -0.001105
      3.63791     -0.05306      4.27523        -0.001472     -0.000454     -0.000296
      1.74891     -3.95062     11.21756        -0.000307      0.000521     -0.000250
      1.92168      7.26479      4.33400         0.001024      0.000075     -0.000288
     -0.07369      3.64499     11.22409        -0.001105      0.002261     -0.001423
     11.05627     -0.27107      4.34431        -0.000774     -0.001201     -0.000153
      9.03340     -3.89977     11.22345        -0.001540     -0.001149      0.000412
      9.24867      7.26711      4.33859        -0.001251      0.001536     -0.004782
      7.25090      3.60999     11.22416         0.000533     -0.001027      0.001040
     -0.17282      4.12314      2.54395         0.000407      0.000761     -0.001135
     -2.15685      0.49116      9.40947         0.002204      0.000168     -0.000713
     -2.09747     11.59276      2.49736        -0.001607      0.000894      0.000433
     -3.96038      7.93676      9.42283        -0.001390     -0.000561     -0.002041
      7.11781      4.10849      2.55604        -0.001412     -0.000194      0.001265
      5.18700      0.46108      9.44095        -0.001077     -0.000718      0.001369
      5.43643     11.61336      2.51894         0.000111     -0.000906     -0.000933
      3.34209      8.00969      9.40307         0.000048     -0.000299     -0.000446
      3.65458      3.90941      1.72919        -0.000711     -0.000156      0.000045
      1.57639      0.28924      8.73111         0.001712      0.001901     -0.000837
      1.86061     11.40439      1.76421        -0.002164     -0.001696     -0.000614
     -0.16897      7.80624      8.61138        -0.000098      0.000663     -0.000224
     11.00265      3.87946      1.75819        -0.000008     -0.000205     -0.000472
      9.12974      0.23299      8.66261         0.000695     -0.001044     -0.001007
      9.19284     11.41252      1.73662        -0.000502     -0.000150     -0.001518
      7.20619      7.73122      8.65137         0.002200     -0.002048      0.000005
     -0.11180     -0.00753      5.12500        -0.000119      0.002727      0.001249
     -2.13826     -3.64812     11.95819        -0.000324     -0.000036     -0.001187
     -1.94293      7.47872      5.10801        -0.001603      0.002936     -0.001740
     -3.89679      3.84543     11.98830        -0.000196     -0.000645      0.001137
      7.19243     -0.03232      5.14752         0.000996     -0.000930      0.000210
      5.19462     -3.68672     12.02442        -0.001078      0.001434      0.001282
      5.38653      7.49750      5.13062         0.001076     -0.001245      0.001000
      3.39974      3.85048     11.99524         0.000346      0.001191      0.000106
      1.30468      4.54388      4.74316         0.001275      0.000882     -0.001313
     -0.67930      0.89960     11.60751         0.000579      0.000583      0.000380
     -0.45960     11.84797      4.59706         0.005414     -0.001919     -0.006145
     -2.47052      8.35810     11.62138        -0.004435     -0.000647     -0.000247
      8.62814      4.53065      4.72678        -0.000448     -0.000524      0.000396
      6.66384      0.85942     11.62970        -0.000594     -0.001342      0.000885
      6.96875     11.99632      4.70351         0.002965     -0.002296     -0.002393
      4.84838      8.38962     11.59071        -0.001343     -0.001747     -0.000655
      2.22304     -0.66844      2.07309        -0.001276      0.000226     -0.002037
      0.20743     -4.36129      9.05351        -0.001603     -0.000693     -0.000292
      0.42306      6.86289      2.14905        -0.001050      0.000530      0.000181
     -1.55172      3.23109      9.02700         0.000067      0.001031      0.000641
      9.55347     -0.66571      2.15305        -0.000623     -0.001005     -0.000263
      7.57384     -4.29226      9.01296         0.000189     -0.000430     -0.000688
      7.74428      6.84681      2.16319        -0.000437      0.000509      0.000501
      5.75517      3.19939      9.04219         0.000295     -0.000832      0.000933
      1.15504      1.77948      6.60481        -0.001510      0.002667     -0.000857
     -0.82217     -1.87087     13.42387        -0.000167      0.000546      0.000071
     -0.67764      9.30101      6.53082        -0.001125      0.000772     -0.000648
     -2.63041      5.63009     13.46322        -0.000996      0.000945      0.000440
      8.49516      1.74286      6.59522        -0.000636     -0.001202      0.000330
      6.50493     -1.89859     13.45283         0.000039      0.000575      0.000830
      6.68161      9.26792      6.58875         0.000612     -0.000332      0.001481
      4.68126      5.64411     13.43629        -0.000568      0.001440     -0.000161
      2.35986      2.15121      0.26051        -0.001384      0.000615     -0.000253
      0.41331     -1.51277      7.20418        -0.001369      0.002571      0.002006
      0.58452      9.61957      0.29883         0.000306     -0.002328     -0.001363
     -1.42350      5.96872      7.18626        -0.000070      0.003319     -0.001121
      9.70613      2.08478      0.32175        -0.000152     -0.000556      0.000654
      7.86032     -1.52179      7.18883         0.001863     -0.002960      0.000344
      7.89348      9.62407      0.30615         0.000716     -0.000204      0.000526
      5.91050      5.96084      7.19597         0.001741     -0.000377      0.000597
      3.84918     -1.56498      5.49489         0.001021     -0.001270     -0.000894
 -----------------------------------------------------------------------------------
    total drift:                                0.051595      0.031448      0.056081


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49956060 eV

  energy  without entropy=    -2093.49956060  energy(sigma->0) =    -2093.49956060

 d Force = 0.9154997E-05[ 0.508E-05, 0.132E-04]  d Energy = 0.8612998E-05 0.542E-06
 d Force =-0.6059130E-02[-0.606E-02,-0.606E-02]  d Ewald  =-0.6059293E-02 0.163E-06


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


    POTLOK:  cpu time      2.8781: real time      2.8874


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.831E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0347
 eigenvalue spectrum of G is  0.0127  0.0568


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


    WAVPRE:  cpu time      0.0203: real time      0.2041
    FEWALD:  cpu time      0.0125: real time      0.0126

 real space projection operators:
  total allocation   :      20738.81 KBytes
  max/ min on nodes  :       1243.90        469.33

    ORTHCH:  cpu time      0.5840: real time      0.5871
    POTLOK:  cpu time      2.8763: real time      2.8872
    EDDIAG:  cpu time    274.8342: real time    276.1166
    CHARGE:  cpu time      0.1709: real time      0.1717
 writing wavefunctions
     LOOP+:  cpu time   4111.2917: real time   4139.5707


--------------------------------------- Ionic step       24  -------------------------------------------




--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1773: real time      0.1784
    SETDIJ:  cpu time      2.6902: real time      2.7003
    TRIAL :  cpu time    275.3454: real time    276.7857
    CORREC:  cpu time    276.9388: real time    278.3751
    CHARGE:  cpu time      0.1674: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time    555.3323: real time    558.2210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6899934E-03  (-0.5708617E-03)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298358 magnetization       2.8715121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.77472083
  -Hartree energ DENC   =    -27092.44298525
  -exchange      EXHF   =      4808.53065477
  -V(xc)+E(xc)   XCENC  =      1971.02053237
  PAW double counting   =    319221.14088873  -318343.52836712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22259174
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49886997 eV

  energy without entropy =    -2093.49886997  energy(sigma->0) =    -2093.49886997
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1826: real time      0.1835
    SETDIJ:  cpu time      2.6918: real time      2.6998
    TRIAL :  cpu time    350.2426: real time    353.1888
    CORREC:  cpu time    346.8454: real time    355.9575
    CHARGE:  cpu time      1.1836: real time      1.2011
    --------------------------------------------
      LOOP:  cpu time    701.1471: real time    713.2430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5708435E-03  (-0.1111632E-03)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298792 magnetization       2.8715303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.77472083
  -Hartree energ DENC   =    -27092.44450138
  -exchange      EXHF   =      4808.53023267
  -V(xc)+E(xc)   XCENC  =      1971.02042289
  PAW double counting   =    319222.51394491  -318344.90091884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22161933
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49944081 eV

  energy without entropy =    -2093.49944081  energy(sigma->0) =    -2093.49944081
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3281: real time      0.3294
    SETDIJ:  cpu time      2.6884: real time      2.6967
    TRIAL :  cpu time    290.9195: real time    292.2500
    CORREC:  cpu time    280.9889: real time    282.2440
    CHARGE:  cpu time      0.1690: real time      0.1698
    --------------------------------------------
      LOOP:  cpu time    575.1265: real time    577.7419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1111628E-03  (-0.2250958E-04)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298942 magnetization       2.8715282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.77472083
  -Hartree energ DENC   =    -27092.44780583
  -exchange      EXHF   =      4808.53077079
  -V(xc)+E(xc)   XCENC  =      1971.02061048
  PAW double counting   =    319222.59020854  -318344.97765220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21868203
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49955198 eV

  energy without entropy =    -2093.49955198  energy(sigma->0) =    -2093.49955198
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.0484: real time      4.6043
    SETDIJ:  cpu time      2.5742: real time      2.9626
    TRIAL :  cpu time    303.7132: real time    306.1291
    CORREC:  cpu time    319.1833: real time    321.2879
    CHARGE:  cpu time      1.2423: real time      1.2472
    --------------------------------------------
      LOOP:  cpu time    630.7751: real time    636.2561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2250530E-04  (-0.5251056E-05)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298963 magnetization       2.8715253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.77472083
  -Hartree energ DENC   =    -27092.44327538
  -exchange      EXHF   =      4808.53069109
  -V(xc)+E(xc)   XCENC  =      1971.02054661
  PAW double counting   =    319222.48975560  -318344.87714572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22314496
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49957448 eV

  energy without entropy =    -2093.49957448  energy(sigma->0) =    -2093.49957448
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1815: real time      0.1822
    SETDIJ:  cpu time      2.6884: real time      2.6969
    TRIAL :  cpu time    280.2947: real time    281.5557
    CORREC:  cpu time    282.6118: real time    283.8798
    CHARGE:  cpu time      0.1682: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time    566.0000: real time    568.5403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5251237E-05  (-0.1595904E-05)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298984 magnetization       2.8715245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.77472083
  -Hartree energ DENC   =    -27092.44519125
  -exchange      EXHF   =      4808.53089412
  -V(xc)+E(xc)   XCENC  =      1971.02063197
  PAW double counting   =    319222.38656053  -318344.77386065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22161272
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49957973 eV

  energy without entropy =    -2093.49957973  energy(sigma->0) =    -2093.49957973
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1824: real time      0.1832
    SETDIJ:  cpu time      2.6918: real time      2.7012
    TRIAL :  cpu time    280.8155: real time    282.1266
    CORREC:  cpu time    282.1955: real time    283.5808
    CHARGE:  cpu time      0.1681: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time    566.0543: real time    568.7687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1596653E-05  (-0.5147725E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298994 magnetization       2.8715238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.77472083
  -Hartree energ DENC   =    -27092.44641981
  -exchange      EXHF   =      4808.53094153
  -V(xc)+E(xc)   XCENC  =      1971.02065290
  PAW double counting   =    319222.37202970  -318344.75936547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22041846
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49958133 eV

  energy without entropy =    -2093.49958133  energy(sigma->0) =    -2093.49958133
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1826: real time      0.1835
    SETDIJ:  cpu time      2.6885: real time      2.6971
    TRIAL :  cpu time    280.5927: real time    281.9092
    CORREC:  cpu time    282.1217: real time    283.3932
    EDDIAG:  cpu time    279.9721: real time    281.3739
    CHARGE:  cpu time      0.1746: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time    845.7333: real time    849.7446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5143502E-06  (-0.1974511E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298988 magnetization       2.8715242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.77472083
  -Hartree energ DENC   =    -27092.44578451
  -exchange      EXHF   =      4808.53086296
  -V(xc)+E(xc)   XCENC  =      1971.02061928
  PAW double counting   =    319222.44020170  -318344.82755930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22092874
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49958184 eV

  energy without entropy =    -2093.49958184  energy(sigma->0) =    -2093.49958184
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9530


 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  -5.0353       2  -5.2477       3  -4.6993       4  -5.3184       5  -5.3600
       6  -5.3616       7  -5.2085       8  -5.3655       9  -5.3318      10  -5.2384
      11  -5.2824      12  -5.3389      13  -5.3473      14  -4.7274      15  -5.3489
      16  -5.3454      17 -70.7509      18 -70.8658      19 -70.9340      20 -70.8040
      21 -70.9006      22 -70.9070      23 -70.9034      24 -70.9337      25 -70.9020
      26 -70.7001      27 -70.8043      28 -70.9161      29 -70.8030      30 -70.9157
      31 -70.8562      32 -82.1250      33 -82.0202      34 -82.0557      35 -82.0582
      36 -82.1773      37 -82.1276      38 -82.1188      39 -82.0801      40 -81.8731
      41 -82.1347      42 -82.1106      43 -82.1403      44 -81.3987      45 -82.1370
      46 -82.1306      47 -82.1694      48 -81.9127      49 -81.4326      50 -82.1043
      51 -82.1250      52 -82.1561      53 -81.9499      54 -82.1445      55 -82.1403
      56 -82.0485      57 -82.1686      58 -81.9819      59 -82.0956      60 -82.0045
      61 -82.1181      62 -82.0708      63 -82.1626      64 -81.1450      65 -81.6023
      66 -81.7559      67 -81.8029      68 -81.7868      69 -81.7444      70 -81.8289
      71 -81.8017      72 -81.7679      73 -81.7888      74 -81.0914      75 -81.8098
      76 -81.7898      77 -81.7664      78 -81.6452      79 -81.7985      80 -63.3487
      81 -63.5730      82 -63.5659      83 -63.5844      84 -62.2060      85 -63.5671
      86 -63.5316      87 -63.5934      88 -63.5810      89 -63.4621      90 -63.5320
      91 -63.4119      92 -63.5942      93 -63.5661      94 -63.4964      95 -63.4998
      96 -64.0252      97 -64.0634      98 -64.3406      99 -64.3941     100 -64.3952
     101 -64.3114     102 -64.4086     103 -64.4176     104 -64.3396     105 -64.3994
     106 -64.0833     107 -64.3974     108 -64.3285     109 -64.3535     110 -64.3135
     111 -64.4157     112 -63.3671     113 -62.2037     114 -63.4786     115 -63.4520
     116 -63.4992     117 -63.3851     118 -63.4754     119 -63.4993     120 -63.4377
     121 -63.5149     122 -63.3744     123 -63.3870     124 -63.3400     125 -63.4618
     126 -63.3625     127 -63.4972     128 -64.0162     129 -64.1519     130 -64.2689
     131 -64.2314     132 -64.2627     133 -64.2226     134 -64.3153     135 -64.2884
     136 -64.2713     137 -64.2844     138 -63.9289     139 -64.3076     140 -64.2649
     141 -64.2893     142 -63.9228     143 -64.2740     144 -62.0234     145 -63.0985
     146 -63.1732     147 -63.2919     148 -63.2295     149 -63.2200     150 -63.2666
     151 -63.2713     152 -63.2590     153 -63.2434     154 -62.9257     155 -63.2509
     156 -63.2473     157 -63.1578     158 -63.1974     159 -63.2187     160 -64.2104
     161 -64.0124     162 -64.2046     163 -64.2035     164 -64.3114     165 -64.2259
     166 -64.2646     167 -64.2688     168 -64.1219     169 -64.2962     170 -64.1966
     171 -64.2773     172 -63.9662     173 -64.2535     174 -64.2480     175 -64.3186
     176 -63.1974     177 -63.2538     178 -61.9105     179 -63.2648     180 -63.2450
     181 -63.2452     182 -63.1396     183 -63.2509     184 -62.9649     185 -63.1403
     186 -63.2342     187 -63.2661     188 -63.2246     189 -63.1558     190 -63.2621
     191 -63.2039     192 -64.2571     193 -64.3886     194 -64.1951     195 -64.3260
     196 -64.3080     197 -64.3657     198 -64.2934     199 -64.3729     200 -64.3089
     201 -64.0541     202 -64.3643     203 -64.3399     204 -64.3562     205 -63.9966
     206 -64.3785     207 -64.3638     208 -36.5499



 E-fermi :   2.3202     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2952742368

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7819      1.00000
      3     -23.7383      1.00000
      4     -23.6811      1.00000
      5     -23.6707      1.00000
      6     -23.6445      1.00000
      7     -23.5522      1.00000
      8     -23.5016      1.00000
      9     -23.4010      1.00000
     10     -23.3693      1.00000
     11     -23.3398      1.00000
     12     -23.3123      1.00000
     13     -23.2930      1.00000
     14     -23.2598      1.00000
     15     -23.2324      1.00000
     16     -23.2151      1.00000
     17     -23.1043      1.00000
     18     -23.0719      1.00000
     19     -23.0508      1.00000
     20     -23.0372      1.00000
     21     -23.0273      1.00000
     22     -23.0090      1.00000
     23     -23.0002      1.00000
     24     -22.9740      1.00000
     25     -22.9213      1.00000
     26     -22.8887      1.00000
     27     -22.8766      1.00000
     28     -22.8696      1.00000
     29     -22.6587      1.00000
     30     -22.6076      1.00000
     31     -22.5788      1.00000
     32     -22.5184      1.00000
     33     -22.4805      1.00000
     34     -22.4267      1.00000
     35     -22.4088      1.00000
     36     -22.3728      1.00000
     37     -22.3613      1.00000
     38     -22.3302      1.00000
     39     -22.3053      1.00000
     40     -22.2954      1.00000
     41     -22.2832      1.00000
     42     -22.2712      1.00000
     43     -22.2313      1.00000
     44     -22.1958      1.00000
     45     -21.9340      1.00000
     46     -21.9297      1.00000
     47     -21.9292      1.00000
     48     -21.9189      1.00000
     49     -21.9135      1.00000
     50     -21.9122      1.00000
     51     -21.8962      1.00000
     52     -21.8948      1.00000
     53     -21.8928      1.00000
     54     -21.8924      1.00000
     55     -21.8724      1.00000
     56     -21.8704      1.00000
     57     -21.8510      1.00000
     58     -21.8174      1.00000
     59     -21.7750      1.00000
     60     -21.7592      1.00000
     61     -21.7387      1.00000
     62     -21.7258      1.00000
     63     -21.7071      1.00000
     64     -21.6901      1.00000
     65     -21.6302      1.00000
     66     -21.5864      1.00000
     67     -21.5686      1.00000
     68     -21.5603      1.00000
     69     -21.5442      1.00000
     70     -21.4862      1.00000
     71     -21.4715      1.00000
     72     -21.4649      1.00000
     73     -21.4551      1.00000
     74     -21.4424      1.00000
     75     -21.4312      1.00000
     76     -21.4107      1.00000
     77     -21.3844      1.00000
     78     -21.3699      1.00000
     79     -21.3497      1.00000
     80     -21.3061      1.00000
     81     -21.2557      1.00000
     82     -21.2172      1.00000
     83     -21.1932      1.00000
     84     -21.1631      1.00000
     85     -21.1430      1.00000
     86     -21.1389      1.00000
     87     -21.1305      1.00000
     88     -21.1088      1.00000
     89     -21.1043      1.00000
     90     -21.0946      1.00000
     91     -21.0876      1.00000
     92     -21.0768      1.00000
     93     -21.0707      1.00000
     94     -21.0577      1.00000
     95     -21.0493      1.00000
     96     -21.0452      1.00000
     97     -21.0378      1.00000
     98     -21.0263      1.00000
     99     -21.0204      1.00000
    100     -21.0165      1.00000
    101     -21.0079      1.00000
    102     -20.9859      1.00000
    103     -20.9818      1.00000
    104     -20.9803      1.00000
    105     -20.9613      1.00000
    106     -20.9535      1.00000
    107     -20.9356      1.00000
    108     -20.9084      1.00000
    109     -20.8535      1.00000
    110     -20.8476      1.00000
    111     -20.8193      1.00000
    112     -20.8180      1.00000
    113     -20.8031      1.00000
    114     -20.7992      1.00000
    115     -20.7881      1.00000
    116     -20.7406      1.00000
    117     -20.6866      1.00000
    118     -20.6741      1.00000
    119     -20.6425      1.00000
    120     -20.6335      1.00000
    121     -20.6209      1.00000
    122     -20.6198      1.00000
    123     -20.6152      1.00000
    124     -20.6035      1.00000
    125     -20.0036      1.00000
    126     -19.8947      1.00000
    127     -19.7272      1.00000
    128     -19.5785      1.00000
    129     -13.6474      1.00000
    130     -13.6407      1.00000
    131     -13.6382      1.00000
    132     -13.6266      1.00000
    133     -13.6234      1.00000
    134     -13.6223      1.00000
    135     -13.6201      1.00000
    136     -13.6169      1.00000
    137     -13.6132      1.00000
    138     -13.6114      1.00000
    139     -13.6090      1.00000
    140     -13.6030      1.00000
    141     -13.6000      1.00000
    142     -13.5981      1.00000
    143     -13.5928      1.00000
    144     -13.5904      1.00000
    145     -13.5806      1.00000
    146     -13.5748      1.00000
    147     -13.5716      1.00000
    148     -13.5683      1.00000
    149     -13.5654      1.00000
    150     -13.5641      1.00000
    151     -13.5540      1.00000
    152     -13.5500      1.00000
    153     -13.5487      1.00000
    154     -13.5426      1.00000
    155     -13.5354      1.00000
    156     -13.5346      1.00000
    157     -13.5294      1.00000
    158     -13.5280      1.00000
    159     -13.5205      1.00000
    160     -13.4994      1.00000
    161     -13.4961      1.00000
    162     -13.4873      1.00000
    163     -13.4834      1.00000
    164     -13.4656      1.00000
    165     -13.4625      1.00000
    166     -13.4436      1.00000
    167     -13.4142      1.00000
    168     -13.3306      1.00000
    169     -13.3121      1.00000
    170     -13.2192      1.00000
    171     -13.0356      1.00000
    172     -13.0095      1.00000
    173     -12.9883      1.00000
    174     -12.9849      1.00000
    175     -12.9505      1.00000
    176     -12.9040      1.00000
    177     -11.5981      1.00000
    178     -11.4491      1.00000
    179     -11.4222      1.00000
    180     -11.3082      1.00000
    181     -11.0279      1.00000
    182     -10.9175      1.00000
    183     -10.8882      1.00000
    184     -10.8252      1.00000
    185     -10.7847      1.00000
    186     -10.7796      1.00000
    187     -10.7254      1.00000
    188     -10.6890      1.00000
    189     -10.6185      1.00000
    190     -10.5933      1.00000
    191     -10.5796      1.00000
    192     -10.4522      1.00000
    193     -10.2024      1.00000
    194     -10.1369      1.00000
    195     -10.0957      1.00000
    196     -10.0707      1.00000
    197     -10.0080      1.00000
    198      -9.9857      1.00000
    199      -9.9540      1.00000
    200      -9.8978      1.00000
    201      -9.8685      1.00000
    202      -9.8278      1.00000
    203      -9.7771      1.00000
    204      -9.7180      1.00000
    205      -9.2611      1.00000
    206      -9.0907      1.00000
    207      -8.9769      1.00000
    208      -8.9735      1.00000
    209      -8.9417      1.00000
    210      -8.9050      1.00000
    211      -8.8728      1.00000
    212      -8.8367      1.00000
    213      -8.8025      1.00000
    214      -8.7739      1.00000
    215      -8.7247      1.00000
    216      -8.6683      1.00000
    217      -8.5825      1.00000
    218      -8.4867      1.00000
    219      -8.4143      1.00000
    220      -8.3906      1.00000
    221      -8.2252      1.00000
    222      -8.1682      1.00000
    223      -8.1207      1.00000
    224      -8.0660      1.00000
    225      -8.0390      1.00000
    226      -8.0304      1.00000
    227      -8.0127      1.00000
    228      -8.0089      1.00000
    229      -7.9807      1.00000
    230      -7.9609      1.00000
    231      -7.9473      1.00000
    232      -7.9265      1.00000
    233      -7.8889      1.00000
    234      -7.8805      1.00000
    235      -7.8648      1.00000
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    680      10.6859      0.00000
 Fermi energy:         2.3201863164

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7818      1.00000
      3     -23.7381      1.00000
      4     -23.6807      1.00000
      5     -23.6707      1.00000
      6     -23.6445      1.00000
      7     -23.5517      1.00000
      8     -23.5009      1.00000
      9     -23.4010      1.00000
     10     -23.3692      1.00000
     11     -23.3398      1.00000
     12     -23.3121      1.00000
     13     -23.2926      1.00000
     14     -23.2595      1.00000
     15     -23.2319      1.00000
     16     -23.2139      1.00000
     17     -23.1043      1.00000
     18     -23.0719      1.00000
     19     -23.0508      1.00000
     20     -23.0372      1.00000
     21     -23.0271      1.00000
     22     -23.0079      1.00000
     23     -23.0001      1.00000
     24     -22.9738      1.00000
     25     -22.9201      1.00000
     26     -22.8877      1.00000
     27     -22.8745      1.00000
     28     -22.8671      1.00000
     29     -22.6586      1.00000
     30     -22.6071      1.00000
     31     -22.5786      1.00000
     32     -22.5175      1.00000
     33     -22.4803      1.00000
     34     -22.4265      1.00000
     35     -22.4088      1.00000
     36     -22.3728      1.00000
     37     -22.3611      1.00000
     38     -22.3295      1.00000
     39     -22.3047      1.00000
     40     -22.2944      1.00000
     41     -22.2810      1.00000
     42     -22.2698      1.00000
     43     -22.2295      1.00000
     44     -22.1935      1.00000
     45     -21.9340      1.00000
     46     -21.9297      1.00000
     47     -21.9292      1.00000
     48     -21.9189      1.00000
     49     -21.9134      1.00000
     50     -21.9122      1.00000
     51     -21.8961      1.00000
     52     -21.8948      1.00000
     53     -21.8928      1.00000
     54     -21.8924      1.00000
     55     -21.8724      1.00000
     56     -21.8704      1.00000
     57     -21.8509      1.00000
     58     -21.8174      1.00000
     59     -21.7746      1.00000
     60     -21.7583      1.00000
     61     -21.7379      1.00000
     62     -21.7248      1.00000
     63     -21.7060      1.00000
     64     -21.6894      1.00000
     65     -21.6290      1.00000
     66     -21.5862      1.00000
     67     -21.5684      1.00000
     68     -21.5601      1.00000
     69     -21.5440      1.00000
     70     -21.4860      1.00000
     71     -21.4714      1.00000
     72     -21.4648      1.00000
     73     -21.4550      1.00000
     74     -21.4423      1.00000
     75     -21.4311      1.00000
     76     -21.4106      1.00000
     77     -21.3843      1.00000
     78     -21.3697      1.00000
     79     -21.3495      1.00000
     80     -21.3058      1.00000
     81     -21.2555      1.00000
     82     -21.2172      1.00000
     83     -21.1931      1.00000
     84     -21.1630      1.00000
     85     -21.1430      1.00000
     86     -21.1389      1.00000
     87     -21.1304      1.00000
     88     -21.1087      1.00000
     89     -21.1042      1.00000
     90     -21.0943      1.00000
     91     -21.0875      1.00000
     92     -21.0766      1.00000
     93     -21.0705      1.00000
     94     -21.0577      1.00000
     95     -21.0492      1.00000
     96     -21.0451      1.00000
     97     -21.0377      1.00000
     98     -21.0263      1.00000
     99     -21.0203      1.00000
    100     -21.0164      1.00000
    101     -21.0077      1.00000
    102     -20.9859      1.00000
    103     -20.9817      1.00000
    104     -20.9800      1.00000
    105     -20.9607      1.00000
    106     -20.9532      1.00000
    107     -20.9351      1.00000
    108     -20.9081      1.00000
    109     -20.8535      1.00000
    110     -20.8476      1.00000
    111     -20.8191      1.00000
    112     -20.8179      1.00000
    113     -20.8030      1.00000
    114     -20.7990      1.00000
    115     -20.7881      1.00000
    116     -20.7370      1.00000
    117     -20.6866      1.00000
    118     -20.6741      1.00000
    119     -20.6425      1.00000
    120     -20.6335      1.00000
    121     -20.6209      1.00000
    122     -20.6191      1.00000
    123     -20.6151      1.00000
    124     -20.5987      1.00000
    125     -19.9004      1.00000
    126     -19.7867      1.00000
    127     -19.6174      1.00000
    128     -19.4654      1.00000
    129     -13.6474      1.00000
    130     -13.6407      1.00000
    131     -13.6382      1.00000
    132     -13.6266      1.00000
    133     -13.6234      1.00000
    134     -13.6223      1.00000
    135     -13.6201      1.00000
    136     -13.6169      1.00000
    137     -13.6132      1.00000
    138     -13.6114      1.00000
    139     -13.6090      1.00000
    140     -13.6030      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.213  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.213  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.080
  0.182   2.592  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.080  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.055   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.689
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.279
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.260
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.263
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.749   0.000   5.306
  138        1.555   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.288
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.285
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.727   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.293
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001  -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        0.000  -0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000   0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.632   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    581.9747: real time    585.2966
    FORNL :  cpu time      2.4674: real time      2.4784
    STRESS:  cpu time      6.9785: real time      7.0095
    FORCOR:  cpu time      3.5940: real time      3.6090
    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  -14574.49737-13305.62201-14593.31726   298.30667  -194.50052   907.13561
  Hartree  8665.86305  9790.23714  8636.34525   186.55324  -162.90661   714.11121
  E(xc)   -3265.50825 -3261.20116 -3264.09459    -1.15402    -0.13409     0.29147
  Local   -9927.02361-12300.90269 -9853.12817  -483.81228   363.63904 -1617.86528
  n-local  -524.23639  -580.50999  -546.46099    15.00133     1.01265    -2.28383
  augment   648.51943   655.88157   648.78008    -3.30262     0.35007    -1.09269
  Kinetic 19640.38957 19656.62246 19643.73330    -6.90745     3.33706    -1.87648
  Fock    -3096.99836 -3093.44121 -3094.36601    -1.13504    -1.44605     1.21584
  -------------------------------------------------------------------------------------
  Total     -36.27155   -41.71551   -25.28801     3.54984     9.35156    -0.36415
  in kB     -19.17462   -22.05252   -13.36827     1.87659     4.94361    -0.19250
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.115E+01 -.446E+02 0.292E+02   -.142E+01 0.429E+02 -.289E+02   0.204E+00 0.123E+01 -.210E+00
   -.365E+01 -.748E+01 0.956E+01   0.329E+01 0.706E+01 -.950E+01   0.272E+00 0.312E+00 -.444E-01
   -.295E+02 0.478E+02 0.330E+02   0.282E+02 -.463E+02 -.323E+02   0.956E+00 -.117E+01 -.504E+00
   0.115E+01 -.113E+02 0.298E+02   -.144E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.797E+01 -.750E+01 0.341E+02   -.819E+01 0.720E+01 -.335E+02   0.159E+00 0.218E+00 -.432E+00
   0.967E+01 -.278E+01 0.210E+02   -.997E+01 0.246E+01 -.206E+02   0.222E+00 0.232E+00 -.292E+00
   0.186E+02 0.326E+01 0.225E+02   -.188E+02 -.330E+01 -.221E+02   0.145E+00 0.289E-01 -.301E+00
   0.833E+01 -.710E+01 0.298E+02   -.861E+01 0.681E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.684E+01 -.486E+01 -.216E+02   -.634E+01 0.487E+01 0.212E+02   -.365E+00 -.877E-02 0.306E+00
   0.799E+01 0.114E+02 -.311E+02   -.759E+01 -.111E+02 0.304E+02   -.287E+00 -.209E+00 0.526E+00
   -.835E+01 0.210E+02 -.187E+02   0.853E+01 -.204E+02 0.184E+02   -.133E+00 -.439E+00 0.249E+00
   -.424E+00 0.675E+01 -.274E+02   0.772E+00 -.644E+01 0.268E+02   -.257E+00 -.229E+00 0.430E+00
   -.187E+02 -.691E+01 -.168E+02   0.188E+02 0.701E+01 0.166E+02   -.753E-01 -.780E-01 0.176E+00
   -.249E+02 0.204E+02 -.788E+02   0.244E+02 -.197E+02 0.768E+02   0.370E+00 -.557E+00 0.152E+01
   -.266E+01 0.120E+02 -.280E+02   0.295E+01 -.116E+02 0.276E+02   -.217E+00 -.302E+00 0.316E+00
   -.813E+01 -.267E+01 -.252E+02   0.837E+01 0.283E+01 0.246E+02   -.180E+00 -.116E+00 0.421E+00
   -.181E+02 -.739E+00 -.588E+01   0.170E+02 0.107E+01 0.513E+01   0.124E+01 -.345E+00 0.779E+00
   -.135E+02 -.774E+01 -.590E+01   0.128E+02 0.705E+01 0.485E+01   0.721E+00 0.744E+00 0.110E+01
   -.127E+02 -.769E+01 -.675E+01   0.119E+02 0.694E+01 0.605E+01   0.853E+00 0.821E+00 0.716E+00
   -.766E+01 -.883E+01 -.390E+01   0.761E+01 0.796E+01 0.338E+01   0.378E-01 0.940E+00 0.538E+00
   -.984E+01 -.682E+01 -.850E+01   0.919E+01 0.627E+01 0.754E+01   0.677E+00 0.593E+00 0.994E+00
   -.102E+02 -.561E+01 -.411E+01   0.943E+01 0.488E+01 0.333E+01   0.766E+00 0.793E+00 0.807E+00
   -.120E+02 -.586E+01 -.430E+01   0.112E+02 0.520E+01 0.362E+01   0.864E+00 0.723E+00 0.704E+00
   0.128E+02 0.841E+01 0.577E+01   -.120E+02 -.768E+01 -.485E+01   -.784E+00 -.790E+00 -.954E+00
   0.128E+02 0.478E+01 0.638E+01   -.120E+02 -.419E+01 -.568E+01   -.822E+00 -.645E+00 -.726E+00
   0.121E+02 0.452E+01 0.620E+01   -.113E+02 -.403E+01 -.536E+01   -.864E+00 -.533E+00 -.872E+00
   0.128E+02 0.923E+01 0.546E+01   -.119E+02 -.838E+01 -.475E+01   -.871E+00 -.917E+00 -.740E+00
   0.121E+02 0.835E+01 0.356E+01   -.113E+02 -.769E+01 -.292E+01   -.915E+00 -.727E+00 -.663E+00
   0.105E+02 0.278E+01 0.437E+01   -.970E+01 -.221E+01 -.365E+01   -.861E+00 -.620E+00 -.751E+00
   0.141E+02 0.633E+01 0.656E+01   -.132E+02 -.569E+01 -.575E+01   -.989E+00 -.697E+00 -.833E+00
   0.130E+02 0.765E+01 0.336E+01   -.122E+02 -.712E+01 -.278E+01   -.869E+00 -.584E+00 -.609E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.142E+02 0.204E+02   -.199E+01 0.152E+00 0.137E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.202E+01 0.227E+00 0.301E+00
   -.223E+02 -.123E+02 -.143E+02   0.241E+02 0.127E+02 0.143E+02   -.169E+01 -.443E+00 0.436E-01
   -.218E+02 -.799E+01 -.231E+02   0.241E+02 0.817E+01 0.225E+02   -.227E+01 -.174E+00 0.604E+00
   -.189E+02 -.997E+01 -.184E+02   0.210E+02 0.102E+02 0.176E+02   -.206E+01 -.235E+00 0.736E+00
   -.151E+02 -.139E+02 -.161E+02   0.173E+02 0.141E+02 0.155E+02   -.213E+01 -.182E+00 0.624E+00
   -.171E+02 -.138E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.434E+00 0.556E+00
   -.156E+02 -.109E+02 -.168E+02   0.178E+02 0.113E+02 0.162E+02   -.216E+01 -.379E+00 0.611E+00
   0.193E+02 0.906E+01 0.202E+02   -.214E+02 -.984E+01 -.196E+02   0.211E+01 0.778E+00 -.584E+00
   0.222E+02 0.125E+02 0.196E+02   -.242E+02 -.128E+02 -.184E+02   0.190E+01 0.259E+00 -.114E+01
   0.173E+02 0.153E+02 0.197E+02   -.194E+02 -.152E+02 -.192E+02   0.202E+01 -.507E-01 -.446E+00
   0.200E+02 0.132E+02 0.172E+02   -.219E+02 -.135E+02 -.168E+02   0.192E+01 0.270E+00 -.417E+00
   0.418E+00 0.389E+01 0.216E+02   -.639E+01 -.674E+01 -.200E+02   0.588E+01 0.283E+01 -.159E+01
   0.192E+02 0.103E+02 0.167E+02   -.212E+02 -.106E+02 -.163E+02   0.201E+01 0.286E+00 -.485E+00
   0.207E+02 0.120E+02 0.202E+02   -.229E+02 -.122E+02 -.196E+02   0.217E+01 0.268E+00 -.616E+00
   0.184E+02 0.120E+02 0.172E+02   -.205E+02 -.123E+02 -.166E+02   0.205E+01 0.337E+00 -.598E+00
   -.704E+01 0.223E+01 -.222E+02   0.972E+01 -.328E+01 0.207E+02   -.265E+01 0.104E+01 0.148E+01
   0.613E+01 0.328E+01 -.331E+02   0.537E+00 -.417E+01 0.290E+02   -.658E+01 0.896E+00 0.409E+01
   -.108E+02 0.122E+02 -.239E+02   0.130E+02 -.119E+02 0.217E+02   -.223E+01 -.274E+00 0.226E+01
   -.121E+02 0.669E+01 -.265E+02   0.143E+02 -.651E+01 0.238E+02   -.218E+01 -.174E+00 0.266E+01
   -.843E+01 0.746E+01 -.255E+02   0.106E+02 -.744E+01 0.228E+02   -.210E+01 -.274E-01 0.259E+01
   -.139E+02 0.734E+01 -.300E+02   0.148E+02 -.761E+01 0.264E+02   -.864E+00 0.265E+00 0.354E+01
   -.542E+01 0.115E+02 -.243E+02   0.780E+01 -.113E+02 0.215E+02   -.234E+01 -.239E+00 0.271E+01
   -.575E+01 0.110E+02 -.241E+02   0.796E+01 -.106E+02 0.215E+02   -.217E+01 -.370E+00 0.253E+01
   0.111E+02 -.132E+02 0.271E+02   -.133E+02 0.128E+02 -.247E+02   0.213E+01 0.412E+00 -.238E+01
   0.104E+02 -.847E+01 0.210E+02   -.127E+02 0.842E+01 -.186E+02   0.223E+01 0.532E-01 -.237E+01
   0.517E+01 -.441E+01 0.238E+02   -.757E+01 0.451E+01 -.216E+02   0.237E+01 -.885E-01 -.219E+01
   0.578E+01 -.113E+02 0.262E+02   -.849E+01 0.110E+02 -.235E+02   0.267E+01 0.306E+00 -.261E+01
   0.365E+01 -.154E+02 0.254E+02   -.618E+01 0.145E+02 -.229E+02   0.249E+01 0.909E+00 -.244E+01
   0.678E+01 -.648E+01 0.263E+02   -.914E+01 0.634E+01 -.237E+02   0.233E+01 0.160E+00 -.256E+01
   0.118E+02 -.689E+01 0.275E+02   -.141E+02 0.686E+01 -.246E+02   0.221E+01 0.378E-01 -.281E+01
   0.825E+01 -.105E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.213E+01 0.124E+00 -.269E+01
   0.333E+01 -.142E+02 0.853E+01   -.647E+01 0.138E+02 -.224E+01   0.309E+01 0.331E+00 -.620E+01
   -.554E+01 -.715E+01 -.123E+02   0.235E+01 0.585E+01 0.148E+02   0.315E+01 0.128E+01 -.243E+01
   -.437E+00 -.138E+02 -.158E+02   -.271E+01 0.120E+02 0.179E+02   0.309E+01 0.180E+01 -.202E+01
   0.130E+01 -.194E+02 -.135E+02   -.429E+01 0.172E+02 0.152E+02   0.294E+01 0.222E+01 -.165E+01
   0.173E+01 -.215E+02 -.114E+02   -.488E+01 0.194E+02 0.133E+02   0.309E+01 0.205E+01 -.186E+01
   0.544E+01 -.160E+02 -.129E+02   -.867E+01 0.141E+02 0.148E+02   0.317E+01 0.188E+01 -.183E+01
   0.246E+01 -.132E+02 -.107E+02   -.581E+01 0.112E+02 0.128E+02   0.330E+01 0.195E+01 -.206E+01
   0.107E+01 -.177E+02 -.108E+02   -.454E+01 0.157E+02 0.128E+02   0.342E+01 0.191E+01 -.193E+01
   -.116E+01 0.142E+02 0.158E+02   0.449E+01 -.123E+02 -.175E+02   -.328E+01 -.184E+01 0.163E+01
   -.451E+00 0.155E+02 0.993E+01   0.355E+01 -.135E+02 -.118E+02   -.305E+01 -.199E+01 0.187E+01
   0.145E+02 0.210E+02 0.201E+02   -.695E+01 -.185E+02 -.208E+02   -.743E+01 -.250E+01 0.612E+00
   -.143E+01 0.159E+02 0.102E+02   0.471E+01 -.144E+02 -.123E+02   -.323E+01 -.153E+01 0.204E+01
   0.431E+00 0.158E+02 0.137E+02   0.284E+01 -.139E+02 -.157E+02   -.322E+01 -.186E+01 0.193E+01
   -.266E+01 0.186E+02 0.817E+01   0.598E+01 -.167E+02 -.106E+02   -.326E+01 -.183E+01 0.235E+01
   -.268E+01 0.265E+02 0.147E+02   0.514E+01 -.237E+02 -.159E+02   -.241E+01 -.272E+01 0.126E+01
   -.335E-01 0.157E+02 0.147E+02   0.321E+01 -.136E+02 -.167E+02   -.312E+01 -.211E+01 0.195E+01
   0.675E+02 0.637E+02 -.160E+02   -.794E+02 -.768E+02 0.224E+02   0.964E+01 0.106E+02 -.517E+01
   0.673E+02 0.652E+02 -.234E+02   -.797E+02 -.783E+02 0.298E+02   0.100E+02 0.107E+02 -.519E+01
   0.658E+02 0.690E+02 -.168E+02   -.784E+02 -.820E+02 0.235E+02   0.101E+02 0.105E+02 -.542E+01
   0.654E+02 0.680E+02 -.202E+02   -.779E+02 -.806E+02 0.269E+02   0.102E+02 0.102E+02 -.547E+01
   0.479E+01 0.892E+02 -.282E+02   -.265E+02 -.105E+03 0.342E+02   0.177E+02 0.128E+02 -.483E+01
   0.595E+02 0.639E+02 -.239E+02   -.721E+02 -.771E+02 0.309E+02   0.101E+02 0.107E+02 -.569E+01
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 -----------------------------------------------------------------------------------------------
   0.385E+01 -.933E+00 0.100E+02   -.732E-12 -.377E-12 -.131E-12   -.379E+01 0.112E+01 -.919E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58280      2.55436      4.98844        -0.000391     -0.001080      0.000143
      1.61240     -1.00615     11.86008        -0.000622      0.000389      0.000643
      1.73586     10.31026      4.94706         0.002718     -0.001749     -0.001341
     -0.18974      6.50413     11.88840        -0.001399      0.000093      0.000786
     10.92713      2.63245      4.98475        -0.000117     -0.000286     -0.000098
      8.94432     -1.00833     11.83923        -0.000730     -0.001105     -0.000480
      9.20576     10.17914      4.97522         0.000361     -0.001659      0.000219
      7.14909      6.51007     11.84881        -0.000305     -0.000444     -0.000325
     -0.00749      1.19876      1.91454        -0.000755      0.000203      0.000010
     -1.96831     -2.42360      8.76368         0.002773      0.000736     -0.000571
     -1.87037      8.75792      1.90683        -0.000400      0.000432      0.000730
     -3.84783      5.09350      8.78197         0.000694      0.000706     -0.000729
      7.17890      1.16955      1.96821        -0.001297     -0.001373      0.001222
      5.27063     -2.36923      8.64967         0.000222      0.000236     -0.000793
      5.45768      8.74574      1.91064        -0.000097     -0.000450     -0.000565
      3.45506      5.07101      8.77203        -0.000212     -0.000092      0.000261
      1.86709     -5.26426     12.33406        -0.000881     -0.000466      0.000619
      2.02814      5.95121      5.47546         0.000469      0.000513      0.000188
      0.05137      2.30337     12.33812         0.000188      0.000488     -0.000473
     11.23458     -1.60947      5.45946         0.000955     -0.002075     -0.001298
      9.16854     -5.24020     12.33149         0.000421     -0.002446     -0.002964
      9.35891      5.93344      5.45951         0.000201     -0.000436     -0.000293
      7.38199      2.27884     12.34614         0.000391     -0.002076     -0.000302
     -0.29619      5.45267      1.41835         0.000300      0.001486     -0.000383
     -2.27665      1.82517      8.29036         0.000234      0.001030      0.000922
     -2.12423     12.94579      1.40321        -0.000718     -0.000054     -0.000050
     -4.09703      9.27211      8.30430        -0.000070      0.000043      0.001407
      7.01349      5.44043      1.43059        -0.001060      0.000133      0.001844
      5.03288      1.78088      8.31368         0.000439      0.000045     -0.000674
      5.23225     12.95845      1.42118        -0.000105     -0.001030      0.000003
      3.21781      9.34840      8.27699         0.000391     -0.000602     -0.000778
      3.82509      5.41359      1.15007         0.000163     -0.000439     -0.000704
      1.82407      1.75904      8.09143        -0.004432      0.000273     -0.003980
      2.01771     12.91812      1.19293         0.000278     -0.001172      0.001376
      0.00753      9.31386      8.00952        -0.005239      0.000307     -0.006972
     11.15739      5.38926      1.17267        -0.001323      0.000371     -0.000713
      9.19610      1.74245      8.06430        -0.010520     -0.000391      0.008106
      9.34782     12.92161      1.15116         0.001346      0.001827      0.000349
      7.36320      9.24158      8.06477         0.000292     -0.002260      0.001790
     -0.23065     -1.52163      5.71431         0.002900      0.005215      0.001365
     -2.28697     -5.15901     12.54337         0.003231      0.000372      0.001229
     -2.10244      5.97900      5.70563         0.002026      0.003113     -0.001323
     -4.07243      2.34213     12.58131        -0.002887      0.000179     -0.006211
      7.13451     -1.56448      5.72871         0.007128      0.001413     -0.001423
      5.04676     -5.19697     12.60487         0.000219     -0.002027      0.001101
      5.22046      5.99046      5.71945         0.000698     -0.000657      0.002180
      3.24670      2.34184     12.58315        -0.000595      0.000955     -0.002457
      3.76745      2.44909      1.01820        -0.002615     -0.001280     -0.000303
      1.76269     -1.20538      8.07500        -0.000070      0.005026      0.003711
      1.97720      9.93717      1.07719        -0.000875      0.007133      0.008773
     -0.03531      6.32181      7.95882        -0.000894      0.002062     -0.000773
     11.10667      2.40079      1.08342        -0.000552     -0.000540      0.000937
      9.23312     -1.24123      7.97298        -0.002996     -0.000122      0.000805
      9.29583      9.93226      1.07263        -0.005713      0.000096      0.012003
      7.31392      6.26514      7.95708         0.001707     -0.002656      0.000906
     -0.22621      1.45911      5.81197         0.008764      0.004176     -0.008868
     -2.22724     -2.18346     12.66432        -0.000102      0.000275     -0.000403
     -2.07960      8.95901      5.78038        -0.001591      0.002245      0.000710
     -4.02659      5.30856     12.69314        -0.001361     -0.000609      0.000673
      7.08861      1.43358      5.82686        -0.000533      0.005185      0.008198
      5.09754     -2.20948     12.69551         0.004722      0.020631      0.002844
      5.28688      8.97916      5.80373         0.001688     -0.000760     -0.000515
      3.28638      5.32953     12.66586        -0.002428     -0.001470     -0.002024
      3.60666     -0.16189      2.70837        -0.001880     -0.000166     -0.000058
      1.60255     -3.84259      9.63154        -0.001840     -0.000552      0.002261
      1.83233      7.32695      2.73974        -0.001424      0.002028      0.004159
     -0.15414      3.71532      9.62475         0.001683     -0.001296     -0.000065
     10.96132     -0.20696      2.74728        -0.001293     -0.000658      0.000374
      8.98115     -3.85174      9.62184         0.000966     -0.002017     -0.000147
      9.15537      7.31611      2.74139         0.001374     -0.001472     -0.002784
      7.16838      3.65032      9.62532         0.000496     -0.004002      0.000050
     -0.09255      4.06688      4.14338         0.000582      0.000112     -0.000850
     -2.07999      0.43118     11.00575         0.000649      0.000266     -0.000530
     -1.90809     11.52850      4.09693         0.005223     -0.002194     -0.000809
     -3.88250      7.91827     11.02189        -0.004820     -0.000348     -0.002202
      7.21509      4.05673      4.15506        -0.000498     -0.000112      0.001284
      5.25289      0.40390     11.03533        -0.000827     -0.000818      0.000020
      5.53836     11.58044      4.12163         0.002325     -0.001202     -0.001359
      3.43665      7.93768     10.99825        -0.000718     -0.000365     -0.001091
     -1.75401     -1.98317      5.83730         0.001345     -0.001013     -0.003095
     -3.80710     -5.62088     12.68245        -0.000995     -0.000405     -0.000989
     -3.62866      5.53285      5.84403         0.000152      0.001392     -0.002135
     -5.59888      1.90287     12.72448         0.001049     -0.001911      0.000142
      5.70138     -2.16273      5.92299        -0.002074     -0.001989     -0.001295
      3.52646     -5.66205     12.74194        -0.000658      0.000096      0.000040
      3.69292      5.55988      5.86738        -0.000440      0.000140      0.001961
      1.71868      1.90252     12.71194        -0.000629      0.001544      0.000395
      5.35485      5.85132      1.02573        -0.000981     -0.000920      0.001807
      3.36151      2.16295      7.95829         0.001834      0.002049     -0.000092
      3.55545     13.33510      1.05844        -0.002690     -0.000453      0.001315
      1.54596      9.71781      7.89812         0.000749      0.001366     -0.000603
     12.68353      5.83338      1.03714        -0.000733      0.000169      0.000073
     10.70745      2.23872      7.91535         0.004637      0.001481      0.000066
     10.86822     13.37205      0.99124        -0.006025     -0.001850      0.000610
      8.89049      9.67339      7.92698         0.000368      0.000262      0.000723
      3.90546      1.37725      2.20113        -0.000752      0.001007      0.000439
      1.71180     -2.23822      9.33672         0.000068      0.001484     -0.000099
      2.10025      8.88906      2.30932         0.000788      0.001670     -0.003100
      0.08046      5.29328      9.21686        -0.001568      0.002135     -0.000929
     11.22742      1.36354      2.32887        -0.001266     -0.000265      0.000600
      9.31602     -2.29392      9.21200         0.000460     -0.000119      0.000388
      9.41137      8.88262      2.30832        -0.000196      0.000398     -0.001275
      7.44910      5.21145      9.18726         0.001322     -0.000685      0.000438
     -0.33984      2.49883      4.56552        -0.000423      0.002033      0.000874
     -2.35093     -1.13283     11.43208         0.000636      0.000386      0.000105
     -2.30580      9.97303      4.53503        -0.000296      0.003657      0.000912
     -4.17344      6.36347     11.46582        -0.001104      0.000014      0.001126
      6.97301      2.49161      4.59139         0.000891     -0.000021      0.000009
      4.96927     -1.15577     11.46713        -0.001108     -0.004770      0.003822
      5.21435     10.02530      4.56201         0.000176      0.000074      0.001590
      3.17097      6.36606     11.41769        -0.000808      0.000755      0.000096
      5.02787      2.39756      0.06184        -0.000845     -0.000682     -0.000520
      3.10741     -1.32863      7.29756         0.000539     -0.000382     -0.001360
      3.23980      9.86667      0.11575         0.001948     -0.000051     -0.000382
      1.22841      6.22649      7.00239         0.000187      0.000231     -0.000079
     12.36093      2.31495      0.11379        -0.000136     -0.000922      0.000863
     10.49838     -1.34330      7.01865         0.002452     -0.002574     -0.001880
     10.55261      9.84214      0.11057         0.004011     -0.002114     -0.002063
      8.56809      6.19629      6.98814         0.002320     -0.002868      0.000694
     -1.50004      1.55179      6.75735        -0.004833      0.002901      0.003315
     -3.47528     -2.10971     13.64275         0.000303      0.001561      0.000679
     -3.31494      8.99376      6.77900         0.000088      0.000134      0.000197
     -5.29524      5.34181     13.63964        -0.000729     -0.001514      0.000279
      5.83590      1.54245      6.79196         0.001335      0.000813     -0.001465
      3.84917     -2.12867     13.67005        -0.000561     -0.002049      0.000516
      4.02408      9.06832      6.75764        -0.000889     -0.000091     -0.000453
      2.02538      5.41704     13.62562         0.000591     -0.000025     -0.000441
      4.85526     -1.05828      2.12161        -0.000126      0.000196      0.000333
      2.84396     -4.63937      8.92820         0.001152      0.001450      0.000203
      3.05747      6.46433      2.09451        -0.000844      0.001414      0.000552
      1.09237      2.88104      8.99400        -0.000349      0.002387      0.001816
     12.18650     -1.07035      2.10736         0.000301     -0.001950     -0.002009
     10.19740     -4.75882      9.02496        -0.003032     -0.002346      0.002118
     10.38115      6.44126      2.11315        -0.000195     -0.001266      0.000470
      8.39370      2.76200      9.01829         0.001557     -0.005037      0.000040
     -1.33487      4.92025      4.76652         0.001574      0.003782     -0.001823
     -3.31556      1.29114     11.62868         0.000454      0.000307     -0.001628
     -3.06530     12.47403      4.76833         0.008710      0.006227      0.003105
     -5.10158      8.82638     11.61195         0.000530     -0.001035     -0.001751
      5.99023      4.93444      4.77888        -0.000839     -0.001930     -0.000444
      4.02844      1.29138     11.64925         0.000388      0.000640     -0.000148
      7.99998     -2.49293      4.73183         0.001875     -0.001365     -0.001138
      2.21825      8.80179     11.64860        -0.001403      0.002242     -0.000424
      3.63786     -0.05308      4.27522        -0.001653     -0.001002     -0.000275
      1.74890     -3.95060     11.21757         0.000141      0.000490      0.000083
      1.92171      7.26482      4.33400         0.000914     -0.000006     -0.001281
     -0.07373      3.64501     11.22411        -0.001293      0.002503     -0.001183
     11.05624     -0.27111      4.34430         0.000670     -0.000607      0.000329
      9.03334     -3.89982     11.22346        -0.001761     -0.001246      0.000870
      9.24863      7.26711      4.33855        -0.000738     -0.001029      0.002298
      7.25092      3.60996     11.22419         0.000257     -0.001298      0.002638
     -0.17281      4.12317      2.54390         0.000455      0.000565     -0.000530
     -2.15677      0.49117      9.40945         0.001947      0.000291     -0.000959
     -2.09752     11.59278      2.49739        -0.001613      0.001242     -0.000001
     -3.96039      7.93673      9.42281         0.000613     -0.001023      0.001655
      7.11776      4.10848      2.55610        -0.001496     -0.000504      0.001234
      5.18697      0.46109      9.44094        -0.000688     -0.000316      0.000825
      5.43643     11.61333      2.51891         0.000408     -0.001531     -0.001254
      3.34209      8.00968      9.40305        -0.000310      0.000055     -0.000746
      3.65455      3.90941      1.72919        -0.000799      0.000291      0.000555
      1.57645      0.28931      8.73109         0.002321     -0.001566     -0.002223
      1.86052     11.40438      1.76422        -0.001986     -0.004348     -0.002445
     -0.16898      7.80629      8.61137         0.000104      0.001288     -0.000059
     11.00265      3.87944      1.75817        -0.000092     -0.000699     -0.000002
      9.12976      0.23297      8.66258         0.001491     -0.002682     -0.001574
      9.19282     11.41253      1.73656        -0.000205     -0.000873     -0.002334
      7.20627      7.73114      8.65137         0.002234     -0.001746      0.000032
     -0.11180     -0.00741      5.12504         0.000203      0.000560      0.003712
     -2.13829     -3.64811     11.95816        -0.000864      0.002144      0.001027
     -1.94299      7.47882      5.10794         0.000307      0.003104     -0.000734
     -3.89680      3.84542     11.98834         0.000031     -0.001111      0.001602
      7.19250     -0.03235      5.14754         0.000785     -0.003680      0.000216
      5.19457     -3.68666     12.02447        -0.000203     -0.006954     -0.003222
      5.38657      7.49745      5.13066         0.001027     -0.001056      0.000897
      3.39975      3.85052     11.99523         0.000181      0.001169      0.000378
      1.30473      4.54391      4.74311         0.001170      0.000969     -0.001379
     -0.67928      0.89962     11.60752         0.000980      0.000036     -0.000934
     -0.45938     11.84790      4.59684         0.005335     -0.001668     -0.006083
     -2.47058      8.35807     11.62137         0.004357      0.002058      0.000675
      8.62812      4.53064      4.72680         0.001017     -0.000615     -0.000720
      6.66381      0.85937     11.62973        -0.001233     -0.001300      0.000728
      6.96886     11.99623      4.70341         0.002844     -0.002235     -0.002345
      4.84833      8.38959     11.59070        -0.000158      0.001176      0.001135
      2.22300     -0.66843      2.07302        -0.000309      0.000465     -0.001309
      0.20746     -4.36131      9.05354        -0.001127     -0.000473     -0.000061
      0.42303      6.86292      2.14907        -0.000707      0.000419      0.000149
     -1.55173      3.23112      9.02703        -0.000538      0.000615      0.000459
      9.55344     -0.66575      2.15304        -0.000514     -0.000934     -0.000347
      7.57384     -4.29228      9.01293        -0.000322     -0.000686     -0.000776
      7.74425      6.84683      2.16321        -0.001086     -0.000072      0.000511
      5.75518      3.19935      9.04221         0.001454     -0.000262      0.000036
      1.15500      1.77957      6.60481        -0.000401      0.002722      0.002208
     -0.82218     -1.87085     13.42388        -0.000768     -0.001523     -0.000195
     -0.67765      9.30104      6.53081         0.000214      0.001130      0.001174
     -2.63045      5.63012     13.46324        -0.000725      0.001027      0.000539
      8.49516      1.74281      6.59525         0.000025     -0.001010     -0.000787
      6.50492     -1.89857     13.45284        -0.005036     -0.001623     -0.002188
      6.68163      9.26793      6.58878        -0.000303     -0.000811      0.000838
      4.68123      5.64415     13.43628        -0.000109      0.001707      0.000105
      2.35981      2.15123      0.26050        -0.000591      0.000780      0.000353
      0.41329     -1.51267      7.20428        -0.004566      0.002010     -0.000722
      0.58455      9.61949      0.29881        -0.000597     -0.003299     -0.001069
     -1.42351      5.96884      7.18621        -0.000789      0.003156     -0.001998
      9.70611      2.08476      0.32177        -0.000088     -0.000953     -0.002268
      7.86036     -1.52190      7.18882         0.001315     -0.003429     -0.000101
      7.89349      9.62406      0.30615         0.000029     -0.000278     -0.000942
      5.91056      5.96082      7.19600         0.000417     -0.002242      0.000557
      3.84921     -1.56503      5.49486         0.001130     -0.001866     -0.001379
 -----------------------------------------------------------------------------------
    total drift:                                0.063691      0.062283      0.054162


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49958184 eV

  energy  without entropy=    -2093.49958184  energy(sigma->0) =    -2093.49958184

 d Force = 0.2496674E-04[ 0.726E-05, 0.427E-04]  d Energy = 0.2124436E-04 0.372E-05
 d Force =-0.4293013E-02[-0.430E-02,-0.429E-02]  d Ewald  =-0.4292359E-02-0.653E-06


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


    POTLOK:  cpu time      7.4260: real time      7.4573


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.144E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3469
 eigenvalue spectrum of G is  0.2211  0.4098  0.4098


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


    WAVPRE:  cpu time      0.1896: real time      0.2493
    FEWALD:  cpu time      0.2778: real time      0.2790

 real space projection operators:
  total allocation   :      20739.16 KBytes
  max/ min on nodes  :       1243.77        469.49

    ORTHCH:  cpu time      3.5417: real time      3.5582
    POTLOK:  cpu time      7.8192: real time      7.8536
    EDDIAG:  cpu time    385.6841: real time    387.7620
    CHARGE:  cpu time      1.3803: real time      1.3862
 writing wavefunctions
     LOOP+:  cpu time   5471.1589: real time   5517.0811


--------------------------------------- Ionic step       25  -------------------------------------------




--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      4.6168: real time      4.6372
    SETDIJ:  cpu time      2.9328: real time      2.9457
    TRIAL :  cpu time    294.2705: real time    295.8742
    CORREC:  cpu time    279.7558: real time    281.1422
    CHARGE:  cpu time      0.1688: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time    581.7575: real time    584.7826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7356487E-04  (-0.7594613E-04)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3298781 magnetization       2.8715198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.77498894
  -Hartree energ DENC   =    -27092.44340993
  -exchange      EXHF   =      4808.53057361
  -V(xc)+E(xc)   XCENC  =      1971.02051219
  PAW double counting   =    319222.70251058  -318345.08983079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22259359
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49950777 eV

  energy without entropy =    -2093.49950777  energy(sigma->0) =    -2093.49950777
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1897: real time      0.1905
    SETDIJ:  cpu time      2.6904: real time      2.6983
    TRIAL :  cpu time    278.5386: real time    279.6651
    CORREC:  cpu time    279.9614: real time    281.1552
    CHARGE:  cpu time      0.1689: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time    561.5500: real time    563.8980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7595766E-04  (-0.1385719E-04)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3299147 magnetization       2.8715194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.77498894
  -Hartree energ DENC   =    -27092.43234226
  -exchange      EXHF   =      4808.52973862
  -V(xc)+E(xc)   XCENC  =      1971.02014076
  PAW double counting   =    319220.68613047  -318343.07333965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.23264182
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49958372 eV

  energy without entropy =    -2093.49958372  energy(sigma->0) =    -2093.49958372
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1830: real time      0.1838
    SETDIJ:  cpu time      2.6833: real time      2.6911
    TRIAL :  cpu time    278.3247: real time    279.5831
    CORREC:  cpu time    279.8780: real time    281.0959
    CHARGE:  cpu time      0.1683: real time      0.1689
    --------------------------------------------
      LOOP:  cpu time    561.2383: real time    563.7352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1385668E-04  (-0.2963559E-05)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3299221 magnetization       2.8715219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.77498894
  -Hartree energ DENC   =    -27092.44148048
  -exchange      EXHF   =      4808.53051322
  -V(xc)+E(xc)   XCENC  =      1971.02051841
  PAW double counting   =    319221.70725910  -318344.09451156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22462643
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49959758 eV

  energy without entropy =    -2093.49959758  energy(sigma->0) =    -2093.49959758
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1840: real time      0.1847
    SETDIJ:  cpu time      2.6801: real time      2.6889
    TRIAL :  cpu time    278.8728: real time    280.0804
    CORREC:  cpu time    280.1323: real time    281.4122
    CHARGE:  cpu time      0.1689: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time    562.0391: real time    564.5378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2960230E-05  (-0.7672925E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3299145 magnetization       2.8715223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.77498894
  -Hartree energ DENC   =    -27092.44121745
  -exchange      EXHF   =      4808.53045678
  -V(xc)+E(xc)   XCENC  =      1971.02049475
  PAW double counting   =    319222.08306527  -318344.47044291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22468715
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49960054 eV

  energy without entropy =    -2093.49960054  energy(sigma->0) =    -2093.49960054
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1840: real time      0.1848
    SETDIJ:  cpu time      2.6875: real time      2.6963
    TRIAL :  cpu time    278.3814: real time    279.6009
    CORREC:  cpu time    318.8074: real time    321.3399
    EDDIAG:  cpu time    332.7125: real time    343.4771
    CHARGE:  cpu time      1.5517: real time      1.5581
    --------------------------------------------
      LOOP:  cpu time    934.3255: real time    948.8591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7670214E-06  (-0.2402279E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3299099 magnetization       2.8715223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.77498894
  -Hartree energ DENC   =    -27092.44054981
  -exchange      EXHF   =      4808.53040146
  -V(xc)+E(xc)   XCENC  =      1971.02045063
  PAW double counting   =    319222.02566230  -318344.41303047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22523559
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49960131 eV

  energy without entropy =    -2093.49960131  energy(sigma->0) =    -2093.49960131
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9943


 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  -5.0356       2  -5.2477       3  -4.6993       4  -5.3180       5  -5.3598
       6  -5.3617       7  -5.2086       8  -5.3656       9  -5.3321      10  -5.2383
      11  -5.2824      12  -5.3389      13  -5.3471      14  -4.7272      15  -5.3488
      16  -5.3455      17 -70.7503      18 -70.8660      19 -70.9338      20 -70.8037
      21 -70.9002      22 -70.9070      23 -70.9033      24 -70.9338      25 -70.9011
      26 -70.7003      27 -70.8045      28 -70.9160      29 -70.8036      30 -70.9158
      31 -70.8558      32 -82.1249      33 -82.0208      34 -82.0559      35 -82.0580
      36 -82.1779      37 -82.1280      38 -82.1184      39 -82.0803      40 -81.8728
      41 -82.1350      42 -82.1107      43 -82.1400      44 -81.3987      45 -82.1357
      46 -82.1308      47 -82.1696      48 -81.9128      49 -81.4326      50 -82.1040
      51 -82.1248      52 -82.1559      53 -81.9500      54 -82.1446      55 -82.1406
      56 -82.0490      57 -82.1685      58 -81.9822      59 -82.0957      60 -82.0047
      61 -82.1178      62 -82.0708      63 -82.1625      64 -81.1451      65 -81.6021
      66 -81.7559      67 -81.8027      68 -81.7868      69 -81.7443      70 -81.8294
      71 -81.8024      72 -81.7683      73 -81.7887      74 -81.0914      75 -81.8099
      76 -81.7898      77 -81.7670      78 -81.6453      79 -81.7983      80 -63.3483
      81 -63.5729      82 -63.5658      83 -63.5844      84 -62.2055      85 -63.5662
      86 -63.5317      87 -63.5934      88 -63.5810      89 -63.4623      90 -63.5321
      91 -63.4113      92 -63.5944      93 -63.5653      94 -63.4965      95 -63.4999
      96 -64.0253      97 -64.0632      98 -64.3406      99 -64.3937     100 -64.3952
     101 -64.3113     102 -64.4093     103 -64.4180     104 -64.3406     105 -64.3993
     106 -64.0836     107 -64.3975     108 -64.3284     109 -64.3543     110 -64.3135
     111 -64.4157     112 -63.3669     113 -62.2035     114 -63.4779     115 -63.4520
     116 -63.4988     117 -63.3847     118 -63.4747     119 -63.4994     120 -63.4368
     121 -63.5148     122 -63.3747     123 -63.3872     124 -63.3408     125 -63.4615
     126 -63.3623     127 -63.4972     128 -64.0163     129 -64.1515     130 -64.2686
     131 -64.2317     132 -64.2626     133 -64.2228     134 -64.3159     135 -64.2896
     136 -64.2714     137 -64.2843     138 -63.9284     139 -64.3080     140 -64.2650
     141 -64.2897     142 -63.9229     143 -64.2733     144 -62.0235     145 -63.0982
     146 -63.1735     147 -63.2918     148 -63.2294     149 -63.2198     150 -63.2667
     151 -63.2716     152 -63.2591     153 -63.2430     154 -62.9258     155 -63.2512
     156 -63.2472     157 -63.1584     158 -63.1975     159 -63.2185     160 -64.2103
     161 -64.0130     162 -64.2053     163 -64.2032     164 -64.3116     165 -64.2263
     166 -64.2647     167 -64.2691     168 -64.1224     169 -64.2963     170 -64.1968
     171 -64.2774     172 -63.9660     173 -64.2515     174 -64.2481     175 -64.3188
     176 -63.1976     177 -63.2536     178 -61.9106     179 -63.2644     180 -63.2450
     181 -63.2455     182 -63.1396     183 -63.2507     184 -62.9651     185 -63.1404
     186 -63.2342     187 -63.2657     188 -63.2246     189 -63.1555     190 -63.2624
     191 -63.2046     192 -64.2580     193 -64.3885     194 -64.1956     195 -64.3260
     196 -64.3084     197 -64.3665     198 -64.2935     199 -64.3724     200 -64.3094
     201 -64.0538     202 -64.3634     203 -64.3399     204 -64.3556     205 -63.9968
     206 -64.3783     207 -64.3641     208 -36.5497



 E-fermi :   2.3201     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2952364409

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7819      1.00000
      3     -23.7384      1.00000
      4     -23.6812      1.00000
      5     -23.6706      1.00000
      6     -23.6445      1.00000
      7     -23.5525      1.00000
      8     -23.5021      1.00000
      9     -23.4012      1.00000
     10     -23.3693      1.00000
     11     -23.3398      1.00000
     12     -23.3125      1.00000
     13     -23.2931      1.00000
     14     -23.2600      1.00000
     15     -23.2325      1.00000
     16     -23.2151      1.00000
     17     -23.1045      1.00000
     18     -23.0720      1.00000
     19     -23.0507      1.00000
     20     -23.0371      1.00000
     21     -23.0274      1.00000
     22     -23.0090      1.00000
     23     -23.0003      1.00000
     24     -22.9742      1.00000
     25     -22.9215      1.00000
     26     -22.8889      1.00000
     27     -22.8767      1.00000
     28     -22.8697      1.00000
     29     -22.6587      1.00000
     30     -22.6076      1.00000
     31     -22.5790      1.00000
     32     -22.5185      1.00000
     33     -22.4802      1.00000
     34     -22.4267      1.00000
     35     -22.4088      1.00000
     36     -22.3730      1.00000
     37     -22.3614      1.00000
     38     -22.3302      1.00000
     39     -22.3054      1.00000
     40     -22.2955      1.00000
     41     -22.2833      1.00000
     42     -22.2715      1.00000
     43     -22.2315      1.00000
     44     -22.1958      1.00000
     45     -21.9340      1.00000
     46     -21.9298      1.00000
     47     -21.9294      1.00000
     48     -21.9188      1.00000
     49     -21.9133      1.00000
     50     -21.9116      1.00000
     51     -21.8966      1.00000
     52     -21.8948      1.00000
     53     -21.8929      1.00000
     54     -21.8927      1.00000
     55     -21.8726      1.00000
     56     -21.8708      1.00000
     57     -21.8511      1.00000
     58     -21.8176      1.00000
     59     -21.7749      1.00000
     60     -21.7592      1.00000
     61     -21.7388      1.00000
     62     -21.7259      1.00000
     63     -21.7076      1.00000
     64     -21.6901      1.00000
     65     -21.6301      1.00000
     66     -21.5863      1.00000
     67     -21.5684      1.00000
     68     -21.5602      1.00000
     69     -21.5441      1.00000
     70     -21.4862      1.00000
     71     -21.4713      1.00000
     72     -21.4648      1.00000
     73     -21.4550      1.00000
     74     -21.4422      1.00000
     75     -21.4312      1.00000
     76     -21.4107      1.00000
     77     -21.3843      1.00000
     78     -21.3698      1.00000
     79     -21.3496      1.00000
     80     -21.3060      1.00000
     81     -21.2555      1.00000
     82     -21.2172      1.00000
     83     -21.1929      1.00000
     84     -21.1629      1.00000
     85     -21.1428      1.00000
     86     -21.1388      1.00000
     87     -21.1304      1.00000
     88     -21.1085      1.00000
     89     -21.1042      1.00000
     90     -21.0945      1.00000
     91     -21.0875      1.00000
     92     -21.0767      1.00000
     93     -21.0706      1.00000
     94     -21.0577      1.00000
     95     -21.0492      1.00000
     96     -21.0450      1.00000
     97     -21.0377      1.00000
     98     -21.0262      1.00000
     99     -21.0203      1.00000
    100     -21.0161      1.00000
    101     -21.0077      1.00000
    102     -20.9860      1.00000
    103     -20.9818      1.00000
    104     -20.9803      1.00000
    105     -20.9613      1.00000
    106     -20.9536      1.00000
    107     -20.9353      1.00000
    108     -20.9081      1.00000
    109     -20.8531      1.00000
    110     -20.8476      1.00000
    111     -20.8192      1.00000
    112     -20.8180      1.00000
    113     -20.8035      1.00000
    114     -20.7992      1.00000
    115     -20.7880      1.00000
    116     -20.7408      1.00000
    117     -20.6863      1.00000
    118     -20.6741      1.00000
    119     -20.6430      1.00000
    120     -20.6337      1.00000
    121     -20.6207      1.00000
    122     -20.6197      1.00000
    123     -20.6152      1.00000
    124     -20.6036      1.00000
    125     -20.0031      1.00000
    126     -19.8942      1.00000
    127     -19.7273      1.00000
    128     -19.5787      1.00000
    129     -13.6475      1.00000
    130     -13.6408      1.00000
    131     -13.6380      1.00000
    132     -13.6265      1.00000
    133     -13.6235      1.00000
    134     -13.6223      1.00000
    135     -13.6200      1.00000
    136     -13.6170      1.00000
    137     -13.6131      1.00000
    138     -13.6115      1.00000
    139     -13.6092      1.00000
    140     -13.6030      1.00000
    141     -13.5998      1.00000
    142     -13.5982      1.00000
    143     -13.5927      1.00000
    144     -13.5902      1.00000
    145     -13.5809      1.00000
    146     -13.5745      1.00000
    147     -13.5717      1.00000
    148     -13.5684      1.00000
    149     -13.5652      1.00000
    150     -13.5642      1.00000
    151     -13.5539      1.00000
    152     -13.5498      1.00000
    153     -13.5488      1.00000
    154     -13.5425      1.00000
    155     -13.5355      1.00000
    156     -13.5346      1.00000
    157     -13.5296      1.00000
    158     -13.5277      1.00000
    159     -13.5204      1.00000
    160     -13.4994      1.00000
    161     -13.4960      1.00000
    162     -13.4874      1.00000
    163     -13.4834      1.00000
    164     -13.4657      1.00000
    165     -13.4626      1.00000
    166     -13.4434      1.00000
    167     -13.4143      1.00000
    168     -13.3309      1.00000
    169     -13.3124      1.00000
    170     -13.2195      1.00000
    171     -13.0354      1.00000
    172     -13.0094      1.00000
    173     -12.9881      1.00000
    174     -12.9849      1.00000
    175     -12.9503      1.00000
    176     -12.9040      1.00000
    177     -11.5981      1.00000
    178     -11.4493      1.00000
    179     -11.4223      1.00000
    180     -11.3084      1.00000
    181     -11.0278      1.00000
    182     -10.9178      1.00000
    183     -10.8882      1.00000
    184     -10.8253      1.00000
    185     -10.7847      1.00000
    186     -10.7799      1.00000
    187     -10.7255      1.00000
    188     -10.6891      1.00000
    189     -10.6186      1.00000
    190     -10.5934      1.00000
    191     -10.5796      1.00000
    192     -10.4522      1.00000
    193     -10.2026      1.00000
    194     -10.1370      1.00000
    195     -10.0957      1.00000
    196     -10.0708      1.00000
    197     -10.0080      1.00000
    198      -9.9857      1.00000
    199      -9.9541      1.00000
    200      -9.8978      1.00000
    201      -9.8686      1.00000
    202      -9.8278      1.00000
    203      -9.7773      1.00000
    204      -9.7182      1.00000
    205      -9.2611      1.00000
    206      -9.0906      1.00000
    207      -8.9771      1.00000
    208      -8.9735      1.00000
    209      -8.9417      1.00000
    210      -8.9053      1.00000
    211      -8.8728      1.00000
    212      -8.8368      1.00000
    213      -8.8026      1.00000
    214      -8.7739      1.00000
    215      -8.7247      1.00000
    216      -8.6683      1.00000
    217      -8.5825      1.00000
    218      -8.4866      1.00000
    219      -8.4143      1.00000
    220      -8.3905      1.00000
    221      -8.2252      1.00000
    222      -8.1683      1.00000
    223      -8.1207      1.00000
    224      -8.0660      1.00000
    225      -8.0391      1.00000
    226      -8.0304      1.00000
    227      -8.0129      1.00000
    228      -8.0088      1.00000
    229      -7.9808      1.00000
    230      -7.9609      1.00000
    231      -7.9474      1.00000
    232      -7.9265      1.00000
    233      -7.8888      1.00000
    234      -7.8803      1.00000
    235      -7.8648      1.00000
    236      -7.8538      1.00000
    237      -7.8289      1.00000
    238      -7.8056      1.00000
    239      -7.7680      1.00000
    240      -7.7481      1.00000
    241      -7.7230      1.00000
    242      -7.7128      1.00000
    243      -7.6501      1.00000
    244      -7.6136      1.00000
    245      -7.6039      1.00000
    246      -7.5646      1.00000
    247      -7.5399      1.00000
    248      -7.5070      1.00000
    249      -7.4897      1.00000
    250      -7.4721      1.00000
    251      -7.4539      1.00000
    252      -7.3902      1.00000
    253      -7.3352      1.00000
    254      -7.3084      1.00000
    255      -7.2940      1.00000
    256      -6.9027      1.00000
    257      -6.8975      1.00000
    258      -6.8743      1.00000
    259      -6.8593      1.00000
    260      -6.8486      1.00000
    261      -6.8380      1.00000
    262      -6.8131      1.00000
    263      -6.8022      1.00000
    264      -6.7837      1.00000
    265      -6.7626      1.00000
    266      -6.7119      1.00000
    267      -6.7025      1.00000
    268      -6.6704      1.00000
    269      -6.6628      1.00000
    270      -6.6522      1.00000
    271      -6.6363      1.00000
    272      -6.6103      1.00000
    273      -6.5880      1.00000
    274      -6.5601      1.00000
    275      -6.5140      1.00000
    276      -6.4983      1.00000
    277      -6.4820      1.00000
    278      -6.4620      1.00000
    279      -6.4507      1.00000
    280      -6.4303      1.00000
    281      -6.4153      1.00000
    282      -6.4002      1.00000
    283      -6.3845      1.00000
    284      -6.3519      1.00000
    285      -6.3325      1.00000
    286      -6.3294      1.00000
    287      -6.3104      1.00000
    288      -6.3018      1.00000
    289      -6.2675      1.00000
    290      -6.2311      1.00000
    291      -6.2219      1.00000
    292      -6.2116      1.00000
    293      -6.1954      1.00000
    294      -6.1791      1.00000
    295      -6.1588      1.00000
    296      -6.1460      1.00000
    297      -6.1327      1.00000
    298      -6.0887      1.00000
    299      -6.0732      1.00000
    300      -6.0561      1.00000
    301      -6.0128      1.00000
    302      -5.9472      1.00000
    303      -5.9181      1.00000
    304      -5.9076      1.00000
    305      -5.8480      1.00000
    306      -5.8348      1.00000
    307      -5.7957      1.00000
    308      -5.7526      1.00000
    309      -5.7093      1.00000
    310      -5.6669      1.00000
    311      -5.6350      1.00000
    312      -5.5724      1.00000
    313      -5.5387      1.00000
    314      -5.5284      1.00000
    315      -5.4993      1.00000
    316      -5.4821      1.00000
    317      -5.4560      1.00000
    318      -5.4323      1.00000
    319      -5.4191      1.00000
    320      -5.4083      1.00000
    321      -5.3812      1.00000
    322      -5.3641      1.00000
    323      -5.3301      1.00000
    324      -5.3220      1.00000
    325      -5.2667      1.00000
    326      -5.2515      1.00000
    327      -5.2231      1.00000
    328      -5.1947      1.00000
    329      -5.1776      1.00000
    330      -5.1416      1.00000
    331      -5.1186      1.00000
    332      -5.0745      1.00000
    333      -5.0657      1.00000
    334      -5.0576      1.00000
    335      -5.0370      1.00000
    336      -5.0215      1.00000
    337      -5.0097      1.00000
    338      -4.9920      1.00000
    339      -4.9765      1.00000
    340      -4.9561      1.00000
    341      -4.9350      1.00000
    342      -4.9178      1.00000
    343      -4.9115      1.00000
    344      -4.8779      1.00000
    345      -4.8668      1.00000
    346      -4.8628      1.00000
    347      -4.8479      1.00000
    348      -4.8326      1.00000
    349      -4.8195      1.00000
    350      -4.8120      1.00000
    351      -4.7914      1.00000
    352      -4.7840      1.00000
    353      -4.7650      1.00000
    354      -4.7533      1.00000
    355      -4.7397      1.00000
    356      -4.7200      1.00000
    357      -4.7156      1.00000
    358      -4.6896      1.00000
    359      -4.6830      1.00000
    360      -4.6699      1.00000
    361      -4.6452      1.00000
    362      -4.6301      1.00000
    363      -4.6082      1.00000
    364      -4.6012      1.00000
    365      -4.5934      1.00000
    366      -4.5777      1.00000
    367      -4.5721      1.00000
    368      -4.5347      1.00000
    369      -4.5263      1.00000
    370      -4.5140      1.00000
    371      -4.5057      1.00000
    372      -4.5013      1.00000
    373      -4.4883      1.00000
    374      -4.4851      1.00000
    375      -4.4792      1.00000
    376      -4.4649      1.00000
    377      -4.4608      1.00000
    378      -4.4475      1.00000
    379      -4.4282      1.00000
    380      -4.4190      1.00000
    381      -4.4146      1.00000
    382      -4.3953      1.00000
    383      -4.3686      1.00000
    384      -4.3448      1.00000
    385      -4.3380      1.00000
    386      -4.3275      1.00000
    387      -4.2970      1.00000
    388      -4.2800      1.00000
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    390      -4.2512      1.00000
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    394      -4.2104      1.00000
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    400      -4.1044      1.00000
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    678      10.6295      0.00000
    679      10.6672      0.00000
    680      10.6859      0.00000
 Fermi energy:         2.3201431747

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7818      1.00000
      3     -23.7383      1.00000
      4     -23.6809      1.00000
      5     -23.6706      1.00000
      6     -23.6444      1.00000
      7     -23.5520      1.00000
      8     -23.5013      1.00000
      9     -23.4011      1.00000
     10     -23.3692      1.00000
     11     -23.3398      1.00000
     12     -23.3122      1.00000
     13     -23.2926      1.00000
     14     -23.2597      1.00000
     15     -23.2320      1.00000
     16     -23.2139      1.00000
     17     -23.1045      1.00000
     18     -23.0720      1.00000
     19     -23.0507      1.00000
     20     -23.0370      1.00000
     21     -23.0273      1.00000
     22     -23.0079      1.00000
     23     -23.0001      1.00000
     24     -22.9740      1.00000
     25     -22.9203      1.00000
     26     -22.8879      1.00000
     27     -22.8746      1.00000
     28     -22.8673      1.00000
     29     -22.6587      1.00000
     30     -22.6070      1.00000
     31     -22.5788      1.00000
     32     -22.5176      1.00000
     33     -22.4801      1.00000
     34     -22.4265      1.00000
     35     -22.4088      1.00000
     36     -22.3730      1.00000
     37     -22.3612      1.00000
     38     -22.3295      1.00000
     39     -22.3048      1.00000
     40     -22.2945      1.00000
     41     -22.2811      1.00000
     42     -22.2701      1.00000
     43     -22.2298      1.00000
     44     -22.1935      1.00000
     45     -21.9340      1.00000
     46     -21.9298      1.00000
     47     -21.9294      1.00000
     48     -21.9188      1.00000
     49     -21.9133      1.00000
     50     -21.9116      1.00000
     51     -21.8966      1.00000
     52     -21.8948      1.00000
     53     -21.8929      1.00000
     54     -21.8927      1.00000
     55     -21.8726      1.00000
     56     -21.8708      1.00000
     57     -21.8511      1.00000
     58     -21.8175      1.00000
     59     -21.7746      1.00000
     60     -21.7584      1.00000
     61     -21.7380      1.00000
     62     -21.7249      1.00000
     63     -21.7065      1.00000
     64     -21.6894      1.00000
     65     -21.6289      1.00000
     66     -21.5860      1.00000
     67     -21.5683      1.00000
     68     -21.5601      1.00000
     69     -21.5439      1.00000
     70     -21.4860      1.00000
     71     -21.4711      1.00000
     72     -21.4647      1.00000
     73     -21.4549      1.00000
     74     -21.4421      1.00000
     75     -21.4312      1.00000
     76     -21.4106      1.00000
     77     -21.3842      1.00000
     78     -21.3696      1.00000
     79     -21.3494      1.00000
     80     -21.3057      1.00000
     81     -21.2553      1.00000
     82     -21.2172      1.00000
     83     -21.1928      1.00000
     84     -21.1628      1.00000
     85     -21.1427      1.00000
     86     -21.1388      1.00000
     87     -21.1302      1.00000
     88     -21.1084      1.00000
     89     -21.1041      1.00000
     90     -21.0943      1.00000
     91     -21.0875      1.00000
     92     -21.0765      1.00000
     93     -21.0704      1.00000
     94     -21.0577      1.00000
     95     -21.0491      1.00000
     96     -21.0449      1.00000
     97     -21.0377      1.00000
     98     -21.0261      1.00000
     99     -21.0202      1.00000
    100     -21.0161      1.00000
    101     -21.0075      1.00000
    102     -20.9859      1.00000
    103     -20.9818      1.00000
    104     -20.9799      1.00000
    105     -20.9607      1.00000
    106     -20.9533      1.00000
    107     -20.9349      1.00000
    108     -20.9078      1.00000
    109     -20.8531      1.00000
    110     -20.8475      1.00000
    111     -20.8191      1.00000
    112     -20.8179      1.00000
    113     -20.8034      1.00000
    114     -20.7990      1.00000
    115     -20.7879      1.00000
    116     -20.7372      1.00000
    117     -20.6863      1.00000
    118     -20.6741      1.00000
    119     -20.6430      1.00000
    120     -20.6337      1.00000
    121     -20.6206      1.00000
    122     -20.6190      1.00000
    123     -20.6151      1.00000
    124     -20.5988      1.00000
    125     -19.8998      1.00000
    126     -19.7861      1.00000
    127     -19.6175      1.00000
    128     -19.4655      1.00000
    129     -13.6475      1.00000
    130     -13.6408      1.00000
    131     -13.6380      1.00000
    132     -13.6265      1.00000
    133     -13.6235      1.00000
    134     -13.6223      1.00000
    135     -13.6200      1.00000
    136     -13.6170      1.00000
    137     -13.6131      1.00000
    138     -13.6115      1.00000
    139     -13.6092      1.00000
    140     -13.6030      1.00000
    141     -13.5998      1.00000
    142     -13.5982      1.00000
    143     -13.5927      1.00000
    144     -13.5902      1.00000
    145     -13.5809      1.00000
    146     -13.5745      1.00000
    147     -13.5717      1.00000
    148     -13.5684      1.00000
    149     -13.5652      1.00000
    150     -13.5642      1.00000
    151     -13.5539      1.00000
    152     -13.5498      1.00000
    153     -13.5488      1.00000
    154     -13.5425      1.00000
    155     -13.5354      1.00000
    156     -13.5346      1.00000
    157     -13.5296      1.00000
    158     -13.5277      1.00000
    159     -13.5204      1.00000
    160     -13.4994      1.00000
    161     -13.4960      1.00000
    162     -13.4873      1.00000
    163     -13.4834      1.00000
    164     -13.4657      1.00000
    165     -13.4626      1.00000
    166     -13.4434      1.00000
    167     -13.4142      1.00000
    168     -13.3305      1.00000
    169     -13.3121      1.00000
    170     -13.2183      1.00000
    171     -13.0354      1.00000
    172     -13.0095      1.00000
    173     -12.9880      1.00000
    174     -12.9849      1.00000
    175     -12.9502      1.00000
    176     -12.9040      1.00000
    177     -11.5978      1.00000
    178     -11.4485      1.00000
    179     -11.4217      1.00000
    180     -11.3071      1.00000
    181     -11.0277      1.00000
    182     -10.9167      1.00000
    183     -10.8881      1.00000
    184     -10.8249      1.00000
    185     -10.7845      1.00000
    186     -10.7786      1.00000
    187     -10.7241      1.00000
    188     -10.6885      1.00000
    189     -10.6169      1.00000
    190     -10.5915      1.00000
    191     -10.5781      1.00000
    192     -10.4496      1.00000
    193     -10.2024      1.00000
    194     -10.1351      1.00000
    195     -10.0952      1.00000
    196     -10.0678      1.00000
    197     -10.0079      1.00000
    198      -9.9833      1.00000
    199      -9.9517      1.00000
    200      -9.8976      1.00000
    201      -9.8646      1.00000
    202      -9.8275      1.00000
    203      -9.7736      1.00000
    204      -9.7149      1.00000
    205      -9.2600      1.00000
    206      -9.0896      1.00000
    207      -8.9769      1.00000
    208      -8.9731      1.00000
    209      -8.9413      1.00000
    210      -8.9052      1.00000
    211      -8.8720      1.00000
    212      -8.8329      1.00000
    213      -8.8013      1.00000
    214      -8.7714      1.00000
    215      -8.7205      1.00000
    216      -8.6659      1.00000
    217      -8.5788      1.00000
    218      -8.4856      1.00000
    219      -8.4121      1.00000
    220      -8.3887      1.00000
    221      -8.2235      1.00000
    222      -8.1658      1.00000
    223      -8.1201      1.00000
    224      -8.0659      1.00000
    225      -8.0391      1.00000
    226      -8.0301      1.00000
    227      -8.0125      1.00000
    228      -8.0087      1.00000
    229      -7.9803      1.00000
    230      -7.9594      1.00000
    231      -7.9471      1.00000
    232      -7.9259      1.00000
    233      -7.8884      1.00000
    234      -7.8800      1.00000
    235      -7.8645      1.00000
    236      -7.8531      1.00000
    237      -7.8269      1.00000
    238      -7.8047      1.00000
    239      -7.7666      1.00000
    240      -7.7479      1.00000
    241      -7.7211      1.00000
    242      -7.7109      1.00000
    243      -7.6493      1.00000
    244      -7.6123      1.00000
    245      -7.6036      1.00000
    246      -7.5637      1.00000
    247      -7.5392      1.00000
    248      -7.5061      1.00000
    249      -7.4894      1.00000
    250      -7.4716      1.00000
    251      -7.4530      1.00000
    252      -7.3846      1.00000
    253      -7.3321      1.00000
    254      -7.3054      1.00000
    255      -7.2913      1.00000
    256      -6.9026      1.00000
    257      -6.8974      1.00000
    258      -6.8742      1.00000
    259      -6.8590      1.00000
    260      -6.8482      1.00000
    261      -6.8379      1.00000
    262      -6.8129      1.00000
    263      -6.8017      1.00000
    264      -6.7833      1.00000
    265      -6.7621      1.00000
    266      -6.7114      1.00000
    267      -6.7018      1.00000
    268      -6.6698      1.00000
    269      -6.6620      1.00000
    270      -6.6519      1.00000
    271      -6.6356      1.00000
    272      -6.6099      1.00000
    273      -6.5849      1.00000
    274      -6.5591      1.00000
    275      -6.5127      1.00000
    276      -6.4980      1.00000
    277      -6.4817      1.00000
    278      -6.4598      1.00000
    279      -6.4486      1.00000
    280      -6.4246      1.00000
    281      -6.4132      1.00000
    282      -6.3993      1.00000
    283      -6.3816      1.00000
    284      -6.3477      1.00000
    285      -6.3304      1.00000
    286      -6.3283      1.00000
    287      -6.3071      1.00000
    288      -6.3007      1.00000
    289      -6.2557      1.00000
    290      -6.2306      1.00000
    291      -6.2208      1.00000
    292      -6.1979      1.00000
    293      -6.1919      1.00000
    294      -6.1779      1.00000
    295      -6.1573      1.00000
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    541      -2.1149      1.00000
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    543      -2.0667      1.00000
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    545      -2.0330      1.00000
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    547      -2.0099      1.00000
    548      -1.9964      1.00000
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    551      -1.9505      1.00000
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    555      -1.8677      1.00000
    556      -1.7830      1.00000
    557      -1.7368      1.00000
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    559      -1.3740      1.00000
    560      -1.1571      1.00000
    561       2.0595      1.00000
    562       5.7993      0.00000
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    569       7.2964      0.00000
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    571       7.3927      0.00000
    572       7.4705      0.00000
    573       7.5341      0.00000
    574       7.5756      0.00000
    575       7.9027      0.00000
    576       8.2545      0.00000
    577       8.2663      0.00000
    578       8.3162      0.00000
    579       8.3298      0.00000
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    581       8.3793      0.00000
    582       8.4286      0.00000
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    584       8.5012      0.00000
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    616       9.4372      0.00000
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    660      10.3166      0.00000
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    668      10.4803      0.00000
    669      10.5124      0.00000
    670      10.5170      0.00000
    671      10.5413      0.00000
    672      10.5459      0.00000
    673      10.5683      0.00000
    674      10.5815      0.00000
    675      10.6021      0.00000
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    677      10.6260      0.00000
    678      10.6570      0.00000
    679      10.6863      0.00000
    680      10.7030      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
-14.124   0.007  -0.014 -13.172   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.172   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.320  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.080
  0.182   2.592  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.080  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.055   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.689
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.264
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.750   0.000   5.306
  138        1.555   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.293
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001  -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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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        0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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  -0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.632   3.834

    FORLOC:  cpu time      0.0259: real time      0.0260
    FORHF :  cpu time    512.8901: real time    514.9867
    FORNL :  cpu time      0.8138: real time      0.8172
    STRESS:  cpu time      2.4566: real time      2.4669
    FORCOR:  cpu time      0.1954: real time      0.1961
    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  -14574.69387-13305.55673-14593.18632   298.21927  -194.57638   907.25625
  Hartree  8665.84908  9790.21863  8636.37328   186.52822  -162.91945   714.11878
  E(xc)   -3265.50721 -3261.20125 -3264.09496    -1.15382    -0.13386     0.29099
  Local   -9926.83594-12300.93611 -9853.27609  -483.70561   363.71984 -1617.97897
  n-local  -524.23956  -580.51813  -546.45208    14.99696     1.00502    -2.27119
  augment   648.52107   655.88112   648.77989    -3.30201     0.35026    -1.09355
  Kinetic 19640.39984 19656.61152 19643.72774    -6.90269     3.34318    -1.88577
  Fock    -3096.99949 -3093.44108 -3094.36825    -1.13564    -1.44512     1.21514
  -------------------------------------------------------------------------------------
  Total     -36.28571   -41.72165   -25.27642     3.54468     9.34348    -0.34833
  in kB     -19.18210   -22.05577   -13.36214     1.87386     4.93934    -0.18414
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.115E+01 -.446E+02 0.292E+02   -.142E+01 0.429E+02 -.289E+02   0.204E+00 0.123E+01 -.210E+00
   -.366E+01 -.748E+01 0.956E+01   0.329E+01 0.706E+01 -.950E+01   0.272E+00 0.312E+00 -.444E-01
   -.295E+02 0.478E+02 0.330E+02   0.282E+02 -.463E+02 -.323E+02   0.956E+00 -.117E+01 -.505E+00
   0.115E+01 -.113E+02 0.298E+02   -.144E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.797E+01 -.750E+01 0.341E+02   -.819E+01 0.720E+01 -.335E+02   0.159E+00 0.218E+00 -.433E+00
   0.967E+01 -.278E+01 0.210E+02   -.997E+01 0.246E+01 -.206E+02   0.222E+00 0.232E+00 -.292E+00
   0.186E+02 0.325E+01 0.225E+02   -.188E+02 -.329E+01 -.221E+02   0.145E+00 0.287E-01 -.302E+00
   0.833E+01 -.710E+01 0.298E+02   -.861E+01 0.681E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.684E+01 -.486E+01 -.216E+02   -.634E+01 0.487E+01 0.212E+02   -.364E+00 -.875E-02 0.306E+00
   0.799E+01 0.114E+02 -.311E+02   -.760E+01 -.111E+02 0.304E+02   -.287E+00 -.209E+00 0.527E+00
   -.835E+01 0.210E+02 -.187E+02   0.853E+01 -.204E+02 0.184E+02   -.134E+00 -.439E+00 0.249E+00
   -.424E+00 0.675E+01 -.274E+02   0.772E+00 -.644E+01 0.268E+02   -.257E+00 -.228E+00 0.431E+00
   -.187E+02 -.691E+01 -.168E+02   0.188E+02 0.702E+01 0.166E+02   -.753E-01 -.781E-01 0.176E+00
   -.249E+02 0.204E+02 -.788E+02   0.244E+02 -.197E+02 0.768E+02   0.371E+00 -.556E+00 0.152E+01
   -.266E+01 0.120E+02 -.280E+02   0.295E+01 -.116E+02 0.276E+02   -.216E+00 -.302E+00 0.317E+00
   -.813E+01 -.267E+01 -.252E+02   0.838E+01 0.283E+01 0.246E+02   -.180E+00 -.116E+00 0.421E+00
   -.181E+02 -.745E+00 -.588E+01   0.170E+02 0.108E+01 0.513E+01   0.124E+01 -.344E+00 0.779E+00
   -.135E+02 -.774E+01 -.590E+01   0.128E+02 0.705E+01 0.485E+01   0.721E+00 0.744E+00 0.110E+01
   -.127E+02 -.769E+01 -.674E+01   0.119E+02 0.694E+01 0.605E+01   0.853E+00 0.822E+00 0.715E+00
   -.766E+01 -.883E+01 -.390E+01   0.761E+01 0.796E+01 0.338E+01   0.378E-01 0.940E+00 0.538E+00
   -.984E+01 -.682E+01 -.850E+01   0.919E+01 0.627E+01 0.755E+01   0.676E+00 0.594E+00 0.996E+00
   -.102E+02 -.561E+01 -.411E+01   0.943E+01 0.488E+01 0.333E+01   0.766E+00 0.793E+00 0.808E+00
   -.120E+02 -.586E+01 -.429E+01   0.112E+02 0.520E+01 0.362E+01   0.865E+00 0.722E+00 0.703E+00
   0.128E+02 0.841E+01 0.577E+01   -.120E+02 -.768E+01 -.485E+01   -.785E+00 -.791E+00 -.953E+00
   0.128E+02 0.478E+01 0.637E+01   -.120E+02 -.419E+01 -.568E+01   -.822E+00 -.645E+00 -.724E+00
   0.121E+02 0.451E+01 0.620E+01   -.113E+02 -.403E+01 -.536E+01   -.865E+00 -.532E+00 -.872E+00
   0.128E+02 0.923E+01 0.546E+01   -.119E+02 -.838E+01 -.475E+01   -.871E+00 -.918E+00 -.740E+00
   0.121E+02 0.835E+01 0.356E+01   -.113E+02 -.769E+01 -.292E+01   -.915E+00 -.727E+00 -.663E+00
   0.105E+02 0.278E+01 0.437E+01   -.970E+01 -.222E+01 -.365E+01   -.860E+00 -.620E+00 -.751E+00
   0.141E+02 0.633E+01 0.656E+01   -.132E+02 -.569E+01 -.575E+01   -.990E+00 -.696E+00 -.833E+00
   0.130E+02 0.766E+01 0.336E+01   -.122E+02 -.712E+01 -.278E+01   -.869E+00 -.584E+00 -.609E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.143E+02 0.204E+02   -.199E+01 0.153E+00 0.137E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.201E+01 0.222E+00 0.311E+00
   -.223E+02 -.123E+02 -.143E+02   0.241E+02 0.127E+02 0.143E+02   -.170E+01 -.445E+00 0.445E-01
   -.218E+02 -.800E+01 -.231E+02   0.241E+02 0.818E+01 0.225E+02   -.227E+01 -.172E+00 0.613E+00
   -.189E+02 -.997E+01 -.184E+02   0.210E+02 0.102E+02 0.176E+02   -.206E+01 -.235E+00 0.734E+00
   -.151E+02 -.139E+02 -.161E+02   0.173E+02 0.141E+02 0.155E+02   -.213E+01 -.184E+00 0.616E+00
   -.171E+02 -.137E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.438E+00 0.556E+00
   -.156E+02 -.109E+02 -.168E+02   0.178E+02 0.113E+02 0.162E+02   -.216E+01 -.378E+00 0.612E+00
   0.193E+02 0.907E+01 0.202E+02   -.214E+02 -.985E+01 -.196E+02   0.211E+01 0.776E+00 -.586E+00
   0.222E+02 0.125E+02 0.196E+02   -.242E+02 -.128E+02 -.184E+02   0.190E+01 0.258E+00 -.114E+01
   0.173E+02 0.153E+02 0.197E+02   -.194E+02 -.152E+02 -.192E+02   0.202E+01 -.507E-01 -.447E+00
   0.200E+02 0.132E+02 0.172E+02   -.219E+02 -.135E+02 -.168E+02   0.193E+01 0.268E+00 -.410E+00
   0.431E+00 0.390E+01 0.216E+02   -.640E+01 -.675E+01 -.200E+02   0.587E+01 0.282E+01 -.158E+01
   0.192E+02 0.103E+02 0.167E+02   -.212E+02 -.106E+02 -.163E+02   0.201E+01 0.284E+00 -.484E+00
   0.207E+02 0.120E+02 0.202E+02   -.229E+02 -.123E+02 -.196E+02   0.217E+01 0.267E+00 -.616E+00
   0.184E+02 0.120E+02 0.172E+02   -.205E+02 -.123E+02 -.166E+02   0.205E+01 0.339E+00 -.593E+00
   -.704E+01 0.222E+01 -.222E+02   0.972E+01 -.328E+01 0.207E+02   -.265E+01 0.104E+01 0.148E+01
   0.613E+01 0.329E+01 -.331E+02   0.536E+00 -.418E+01 0.290E+02   -.658E+01 0.891E+00 0.408E+01
   -.108E+02 0.122E+02 -.239E+02   0.130E+02 -.119E+02 0.216E+02   -.223E+01 -.279E+00 0.225E+01
   -.121E+02 0.670E+01 -.265E+02   0.143E+02 -.652E+01 0.238E+02   -.218E+01 -.175E+00 0.266E+01
   -.843E+01 0.746E+01 -.255E+02   0.106E+02 -.744E+01 0.228E+02   -.211E+01 -.275E-01 0.259E+01
   -.139E+02 0.735E+01 -.300E+02   0.148E+02 -.761E+01 0.264E+02   -.861E+00 0.265E+00 0.353E+01
   -.543E+01 0.115E+02 -.243E+02   0.780E+01 -.113E+02 0.215E+02   -.234E+01 -.240E+00 0.270E+01
   -.575E+01 0.110E+02 -.241E+02   0.796E+01 -.106E+02 0.215E+02   -.217E+01 -.370E+00 0.253E+01
   0.111E+02 -.132E+02 0.271E+02   -.133E+02 0.128E+02 -.247E+02   0.212E+01 0.412E+00 -.237E+01
   0.105E+02 -.847E+01 0.210E+02   -.127E+02 0.842E+01 -.186E+02   0.223E+01 0.538E-01 -.237E+01
   0.517E+01 -.442E+01 0.238E+02   -.757E+01 0.452E+01 -.216E+02   0.238E+01 -.867E-01 -.219E+01
   0.578E+01 -.113E+02 0.262E+02   -.849E+01 0.110E+02 -.235E+02   0.267E+01 0.306E+00 -.261E+01
   0.365E+01 -.154E+02 0.254E+02   -.617E+01 0.144E+02 -.229E+02   0.249E+01 0.897E+00 -.245E+01
   0.679E+01 -.644E+01 0.263E+02   -.915E+01 0.631E+01 -.237E+02   0.233E+01 0.145E+00 -.257E+01
   0.118E+02 -.689E+01 0.275E+02   -.141E+02 0.686E+01 -.246E+02   0.221E+01 0.376E-01 -.281E+01
   0.825E+01 -.105E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.213E+01 0.125E+00 -.269E+01
   0.333E+01 -.142E+02 0.853E+01   -.647E+01 0.138E+02 -.224E+01   0.309E+01 0.332E+00 -.620E+01
   -.554E+01 -.715E+01 -.123E+02   0.234E+01 0.585E+01 0.148E+02   0.315E+01 0.128E+01 -.243E+01
   -.434E+00 -.138E+02 -.158E+02   -.271E+01 0.120E+02 0.179E+02   0.309E+01 0.179E+01 -.203E+01
   0.131E+01 -.194E+02 -.135E+02   -.430E+01 0.172E+02 0.151E+02   0.294E+01 0.223E+01 -.166E+01
   0.173E+01 -.215E+02 -.114E+02   -.487E+01 0.194E+02 0.133E+02   0.309E+01 0.205E+01 -.186E+01
   0.545E+01 -.161E+02 -.129E+02   -.867E+01 0.142E+02 0.148E+02   0.317E+01 0.188E+01 -.183E+01
   0.246E+01 -.132E+02 -.107E+02   -.581E+01 0.112E+02 0.128E+02   0.330E+01 0.195E+01 -.205E+01
   0.106E+01 -.177E+02 -.108E+02   -.453E+01 0.157E+02 0.128E+02   0.342E+01 0.191E+01 -.193E+01
   -.116E+01 0.142E+02 0.158E+02   0.449E+01 -.123E+02 -.175E+02   -.328E+01 -.184E+01 0.163E+01
   -.450E+00 0.155E+02 0.993E+01   0.355E+01 -.135E+02 -.118E+02   -.305E+01 -.199E+01 0.187E+01
   0.145E+02 0.210E+02 0.201E+02   -.696E+01 -.185E+02 -.208E+02   -.743E+01 -.249E+01 0.612E+00
   -.144E+01 0.159E+02 0.102E+02   0.472E+01 -.144E+02 -.123E+02   -.322E+01 -.153E+01 0.205E+01
   0.427E+00 0.158E+02 0.137E+02   0.284E+01 -.139E+02 -.157E+02   -.322E+01 -.186E+01 0.193E+01
   -.266E+01 0.186E+02 0.817E+01   0.597E+01 -.168E+02 -.106E+02   -.326E+01 -.183E+01 0.235E+01
   -.269E+01 0.264E+02 0.147E+02   0.515E+01 -.237E+02 -.159E+02   -.241E+01 -.272E+01 0.126E+01
   -.350E-01 0.157E+02 0.147E+02   0.321E+01 -.136E+02 -.167E+02   -.312E+01 -.211E+01 0.195E+01
   0.675E+02 0.638E+02 -.160E+02   -.794E+02 -.768E+02 0.224E+02   0.963E+01 0.106E+02 -.517E+01
   0.673E+02 0.652E+02 -.234E+02   -.797E+02 -.783E+02 0.298E+02   0.100E+02 0.107E+02 -.519E+01
   0.658E+02 0.690E+02 -.168E+02   -.784E+02 -.820E+02 0.235E+02   0.101E+02 0.105E+02 -.542E+01
   0.654E+02 0.680E+02 -.202E+02   -.779E+02 -.807E+02 0.269E+02   0.102E+02 0.102E+02 -.548E+01
   0.477E+01 0.891E+02 -.282E+02   -.265E+02 -.105E+03 0.342E+02   0.177E+02 0.128E+02 -.483E+01
   0.595E+02 0.639E+02 -.239E+02   -.721E+02 -.771E+02 0.309E+02   0.101E+02 0.107E+02 -.569E+01
   0.640E+02 0.647E+02 -.175E+02   -.769E+02 -.774E+02 0.243E+02   0.104E+02 0.104E+02 -.554E+01
   0.629E+02 0.653E+02 -.230E+02   -.757E+02 -.782E+02 0.293E+02   0.103E+02 0.105E+02 -.516E+01
   -.668E+02 -.650E+02 0.147E+02   0.796E+02 0.778E+02 -.213E+02   -.104E+02 -.104E+02 0.533E+01
   -.678E+02 -.715E+02 0.174E+02   0.804E+02 0.833E+02 -.238E+02   -.102E+02 -.962E+01 0.515E+01
   -.684E+02 -.625E+02 0.199E+02   0.809E+02 0.745E+02 -.262E+02   -.101E+02 -.971E+01 0.509E+01
   -.719E+02 -.483E+02 0.824E+01   0.847E+02 0.603E+02 -.145E+02   -.104E+02 -.975E+01 0.509E+01
   -.635E+02 -.617E+02 0.209E+02   0.762E+02 0.744E+02 -.275E+02   -.102E+02 -.104E+02 0.533E+01
   -.590E+02 -.722E+02 0.242E+02   0.713E+02 0.862E+02 -.308E+02   -.992E+01 -.114E+02 0.542E+01
   -.602E+02 -.714E+02 0.268E+02   0.735E+02 0.846E+02 -.340E+02   -.107E+02 -.107E+02 0.587E+01
   -.586E+02 -.629E+02 0.216E+02   0.714E+02 0.758E+02 -.283E+02   -.103E+02 -.105E+02 0.542E+01
   -.356E+02 -.513E+02 -.741E+02   0.438E+02 0.563E+02 0.899E+02   -.661E+01 -.408E+01 -.128E+02
   -.651E+01 -.462E+02 -.104E+03   0.788E+01 0.561E+02 0.121E+03   -.112E+01 -.804E+01 -.143E+02
   -.359E+02 -.407E+02 -.908E+02   0.432E+02 0.487E+02 0.107E+03   -.592E+01 -.649E+01 -.132E+02
   -.299E+02 -.541E+02 -.899E+02   0.364E+02 0.627E+02 0.106E+03   -.526E+01 -.698E+01 -.133E+02
   -.301E+02 -.525E+02 -.867E+02   0.373E+02 0.606E+02 0.103E+03   -.585E+01 -.649E+01 -.132E+02
   -.294E+02 -.427E+02 -.904E+02   0.371E+02 0.505E+02 0.107E+03   -.620E+01 -.628E+01 -.130E+02
   -.237E+02 -.405E+02 -.838E+02   0.307E+02 0.485E+02 0.997E+02   -.564E+01 -.642E+01 -.129E+02
   -.304E+02 -.459E+02 -.844E+02   0.381E+02 0.536E+02 0.100E+03   -.627E+01 -.624E+01 -.127E+02
   0.313E+02 0.428E+02 0.936E+02   -.381E+02 -.514E+02 -.110E+03   0.546E+01 0.691E+01 0.130E+02
   0.350E+02 0.470E+02 0.819E+02   -.424E+02 -.550E+02 -.980E+02   0.602E+01 0.644E+01 0.130E+02
   0.495E+02 0.533E+02 0.865E+02   -.604E+02 -.596E+02 -.103E+03   0.883E+01 0.508E+01 0.133E+02
   0.359E+02 0.450E+02 0.849E+02   -.441E+02 -.528E+02 -.100E+03   0.665E+01 0.633E+01 0.126E+02
   0.250E+02 0.386E+02 0.888E+02   -.317E+02 -.470E+02 -.104E+03   0.544E+01 0.674E+01 0.124E+02
   0.290E+02 0.531E+02 0.854E+02   -.367E+02 -.611E+02 -.102E+03   0.626E+01 0.643E+01 0.131E+02
   0.357E+02 0.522E+02 0.857E+02   -.431E+02 -.595E+02 -.102E+03   0.602E+01 0.596E+01 0.129E+02
   0.289E+02 0.448E+02 0.915E+02   -.360E+02 -.529E+02 -.108E+03   0.570E+01 0.649E+01 0.132E+02
   -.107E+03 -.909E+01 0.895E+01   0.124E+03 0.128E+02 -.114E+02   -.139E+02 -.301E+01 0.194E+01
   -.828E+02 -.475E+01 -.525E+02   0.109E+03 0.387E+01 0.454E+02   -.211E+02 0.720E+00 0.582E+01
   -.104E+03 -.913E+00 0.736E+01   0.121E+03 0.276E+01 -.962E+01   -.141E+02 -.150E+01 0.180E+01
   -.106E+03 -.382E+01 0.110E+02   0.123E+03 0.532E+01 -.135E+02   -.141E+02 -.122E+01 0.202E+01
   -.102E+03 -.215E+01 0.767E+01   0.119E+03 0.354E+01 -.102E+02   -.141E+02 -.113E+01 0.199E+01
   -.983E+02 -.111E+01 0.859E+01   0.116E+03 0.237E+01 -.107E+02   -.146E+02 -.102E+01 0.171E+01
   -.981E+02 0.226E+01 0.136E+02   0.115E+03 -.786E+00 -.160E+02   -.140E+02 -.121E+01 0.195E+01
   -.971E+02 -.376E+00 0.124E+02   0.114E+03 0.227E+01 -.151E+02   -.140E+02 -.155E+01 0.210E+01
   0.105E+03 -.223E+01 -.389E+01   -.123E+03 0.592E+00 0.573E+01   0.142E+02 0.134E+01 -.146E+01
   0.105E+03 0.342E+01 -.145E+02   -.122E+03 -.516E+01 0.174E+02   0.139E+02 0.142E+01 -.229E+01
   0.101E+03 0.941E+01 -.169E+02   -.118E+03 -.123E+02 0.198E+02   0.134E+02 0.233E+01 -.230E+01
   0.102E+03 0.478E+01 -.548E+01   -.120E+03 -.790E+01 0.822E+01   0.145E+02 0.253E+01 -.219E+01
   0.918E+02 -.118E+02 -.119E+02   -.109E+03 0.109E+02 0.143E+02   0.139E+02 0.741E+00 -.192E+01
   0.981E+02 0.537E+01 -.128E+02   -.115E+03 -.708E+01 0.156E+02   0.138E+02 0.140E+01 -.220E+01
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 -----------------------------------------------------------------------------------------------
   0.386E+01 -.892E+00 0.100E+02   -.497E-13 -.156E-12 0.367E-12   -.378E+01 0.108E+01 -.921E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58279      2.55435      4.98844        -0.000353     -0.001013      0.000000
      1.61239     -1.00614     11.86009        -0.000827      0.000330      0.000764
      1.73589     10.31024      4.94704         0.003021     -0.001773     -0.001423
     -0.18975      6.50413     11.88841        -0.001624      0.000282      0.000696
     10.92713      2.63245      4.98475        -0.000229     -0.000315      0.000096
      8.94432     -1.00834     11.83922        -0.000752     -0.001165     -0.000557
      9.20577     10.17913      4.97522         0.000333     -0.001747      0.000267
      7.14909      6.51007     11.84880        -0.000521     -0.000429     -0.000353
     -0.00750      1.19876      1.91454        -0.000964      0.000272     -0.000248
     -1.96828     -2.42359      8.76367         0.003050      0.000977     -0.000766
     -1.87037      8.75792      1.90684        -0.000196      0.000607      0.000547
     -3.84783      5.09351      8.78197         0.000922      0.000698     -0.000886
      7.17888      1.16953      1.96822        -0.001509     -0.001432      0.001137
      5.27064     -2.36922      8.64967         0.000150     -0.000236     -0.000902
      5.45768      8.74574      1.91063        -0.000396     -0.000418     -0.000753
      3.45506      5.07101      8.77203        -0.000422      0.000049      0.000203
      1.86708     -5.26426     12.33407         0.000039     -0.000119      0.000570
      2.02814      5.95121      5.47546         0.000405      0.000570      0.000343
      0.05137      2.30338     12.33812        -0.000458      0.000829     -0.000326
     11.23459     -1.60949      5.45944         0.001263     -0.001923     -0.001172
      9.16854     -5.24023     12.33147        -0.000127     -0.001833     -0.001896
      9.35892      5.93343      5.45951         0.000281     -0.000719     -0.000302
      7.38199      2.27882     12.34614         0.000369     -0.002069      0.000505
     -0.29619      5.45269      1.41834         0.000264      0.001398     -0.000444
     -2.27665      1.82518      8.29037         0.000137      0.000931      0.000917
     -2.12424     12.94579      1.40321        -0.001479     -0.000028     -0.000306
     -4.09703      9.27211      8.30432        -0.000108     -0.000118      0.001199
      7.01348      5.44043      1.43061        -0.001126     -0.000388      0.001322
      5.03289      1.78088      8.31367        -0.000007     -0.000145     -0.000583
      5.23224     12.95844      1.42118        -0.000314     -0.000948     -0.000374
      3.21782      9.34839      8.27698        -0.000219     -0.000319     -0.000707
      3.82509      5.41359      1.15006        -0.000797     -0.000027     -0.000166
      1.82403      1.75904      8.09139         0.001329     -0.004795      0.005621
      2.01771     12.91811      1.19294        -0.000795     -0.000865      0.000933
      0.00747      9.31387      8.00945         0.002374      0.001827      0.001945
     11.15738      5.38926      1.17266        -0.000837     -0.000563     -0.000972
      9.19601      1.74245      8.06437        -0.002319     -0.001385      0.001114
      9.34783     12.92163      1.15116        -0.001144      0.000322     -0.000555
      7.36321      9.24156      8.06479         0.000169     -0.001503      0.001471
     -0.23062     -1.52158      5.71432         0.001578      0.002798      0.000920
     -2.28694     -5.15901     12.54338        -0.002477      0.000025     -0.001533
     -2.10242      5.97903      5.70562         0.001099      0.002790     -0.001309
     -4.07245      2.34213     12.58125         0.000780     -0.001848      0.001427
      7.13458     -1.56446      5.72870         0.002652     -0.000795     -0.000996
      5.04676     -5.19699     12.60488        -0.000671     -0.000355      0.000242
      5.22047      5.99045      5.71947         0.000366     -0.000919      0.001434
      3.24669      2.34185     12.58312        -0.000336      0.002272      0.003135
      3.76742      2.44907      1.01819        -0.001179     -0.000323     -0.000243
      1.76269     -1.20533      8.07504         0.001032      0.000108     -0.001054
      1.97719      9.93725      1.07729         0.001245      0.003044      0.000769
     -0.03532      6.32183      7.95881        -0.000803      0.001875     -0.000456
     11.10666      2.40078      1.08343        -0.001035     -0.001047     -0.000263
      9.23309     -1.24123      7.97299        -0.000326     -0.001478     -0.000500
      9.29578      9.93226      1.07274        -0.003750      0.000291      0.004160
      7.31393      6.26511      7.95709         0.001703     -0.002282      0.000283
     -0.22612      1.45915      5.81188         0.002087      0.003282     -0.003085
     -2.22724     -2.18346     12.66431        -0.000381      0.000879     -0.000117
     -2.07961      8.95903      5.78039         0.004039      0.003195     -0.001422
     -4.02661      5.30855     12.69315        -0.000861     -0.000711      0.000636
      7.08860      1.43363      5.82695         0.001703     -0.004753     -0.002416
      5.09759     -2.20928     12.69555         0.001140      0.008318      0.001153
      5.28690      8.97915      5.80372         0.000686     -0.000702      0.000156
      3.28636      5.32952     12.66584        -0.001139     -0.000253     -0.001100
      3.60664     -0.16189      2.70837        -0.001264      0.000019     -0.000140
      1.60253     -3.84260      9.63157        -0.000987     -0.000224      0.001210
      1.83231      7.32697      2.73979        -0.000092     -0.000601     -0.001432
     -0.15413      3.71530      9.62476         0.000033      0.000430     -0.000682
     10.96131     -0.20696      2.74729        -0.000684     -0.000900      0.000111
      8.98116     -3.85176      9.62183        -0.000394     -0.001404      0.000278
      9.15539      7.31610      2.74137        -0.004891      0.003861      0.002687
      7.16839      3.65028      9.62533         0.000732     -0.002512      0.001426
     -0.09255      4.06688      4.14337         0.000591      0.001561     -0.001111
     -2.07998      0.43118     11.00575         0.000682      0.000298     -0.000900
     -1.90804     11.52848      4.09692         0.003812     -0.000378     -0.000711
     -3.88254      7.91826     11.02187        -0.000963     -0.000094     -0.000183
      7.21509      4.05673      4.15507        -0.000205     -0.000352      0.000818
      5.25288      0.40389     11.03533        -0.001052     -0.001096      0.000385
      5.53838     11.58042      4.12161         0.002224     -0.001252     -0.001251
      3.43664      7.93768     10.99824        -0.001248      0.000721     -0.000377
     -1.75399     -1.98318      5.83727         0.002216     -0.000895     -0.003671
     -3.80711     -5.62088     12.68244         0.000654     -0.000216     -0.001063
     -3.62866      5.53286      5.84401         0.000923     -0.000070     -0.002645
     -5.59887      1.90285     12.72448         0.000278     -0.002272     -0.000309
      5.70136     -2.16275      5.92298         0.001360     -0.000840     -0.001890
      3.52646     -5.66205     12.74194        -0.001272     -0.000404      0.000283
      3.69292      5.55988      5.86740        -0.000173      0.000218      0.002002
      1.71867      1.90253     12.71195        -0.000207      0.001602      0.000127
      5.35484      5.85131      1.02575        -0.000505      0.000285      0.000380
      3.36153      2.16297      7.95829        -0.000057      0.001638     -0.000249
      3.55542     13.33510      1.05846        -0.001850     -0.000777      0.001539
      1.54597      9.71782      7.89812        -0.000993      0.000864     -0.000866
     12.68352      5.83338      1.03714        -0.001461      0.000146     -0.000131
     10.70749      2.23873      7.91535        -0.001074      0.000377      0.000625
     10.86816     13.37203      0.99124        -0.001068     -0.000265      0.000196
      8.89050      9.67340      7.92699        -0.000216      0.000162      0.000759
      3.90545      1.37726      2.20113        -0.000977     -0.000780     -0.000318
      1.71180     -2.23821      9.33672        -0.000361      0.000988      0.000093
      2.10026      8.88908      2.30929         0.000109     -0.001261      0.000476
      0.08044      5.29330      9.21685        -0.001754      0.001374     -0.000893
     11.22741      1.36353      2.32888        -0.001377     -0.000524      0.000826
      9.31602     -2.29392      9.21200         0.000346     -0.000418      0.000574
      9.41137      8.88263      2.30831        -0.000235     -0.001386      0.000625
      7.44911      5.21144      9.18726         0.001321     -0.002183      0.000914
     -0.33984      2.49885      4.56553        -0.000320      0.002832     -0.000350
     -2.35092     -1.13282     11.43209         0.000587      0.000519     -0.000104
     -2.30580      9.97306      4.53504        -0.000531      0.002997      0.001451
     -4.17345      6.36348     11.46583        -0.001279     -0.000067      0.001125
      6.97302      2.49161      4.59139         0.000766     -0.000644      0.000858
      4.96926     -1.15582     11.46717        -0.001734      0.002531      0.000047
      5.21435     10.02530      4.56203         0.000136      0.000118      0.001318
      3.17096      6.36607     11.41770        -0.000994      0.000573     -0.000083
      5.02786      2.39755      0.06183        -0.001764      0.001067      0.000181
      3.10741     -1.32863      7.29755        -0.000845     -0.000087     -0.000829
      3.23982      9.86667      0.11574        -0.001288      0.000868      0.000481
      1.22841      6.22649      7.00239        -0.000032      0.000255     -0.000332
     12.36093      2.31494      0.11380         0.000060     -0.001052      0.000659
     10.49841     -1.34333      7.01864         0.000852     -0.002573     -0.000606
     10.55264      9.84212      0.11055         0.000160     -0.001943      0.001459
      8.56811      6.19626      6.98815         0.002051     -0.002988      0.000974
     -1.50009      1.55182      6.75738         0.002010      0.002645     -0.000432
     -3.47527     -2.10969     13.64276         0.000287      0.001587      0.000443
     -3.31494      8.99376      6.77900        -0.000036      0.000143      0.000308
     -5.29525      5.34180     13.63964        -0.001177     -0.001675      0.000479
      5.83592      1.54246      6.79194        -0.001130     -0.000492      0.000309
      3.84916     -2.12869     13.67005        -0.000552     -0.001339      0.000882
      4.02407      9.06832      6.75764        -0.000144     -0.000348     -0.001294
      2.02539      5.41704     13.62562        -0.000037     -0.000057     -0.000139
      4.85525     -1.05828      2.12161        -0.000297     -0.000004      0.000398
      2.84397     -4.63936      8.92820         0.000579      0.001435     -0.000004
      3.05746      6.46434      2.09452        -0.000961      0.001357      0.000464
      1.09236      2.88107      8.99402         0.000932      0.000933      0.000737
     12.18650     -1.07037      2.10734        -0.000982     -0.000823     -0.000911
     10.19737     -4.75884      9.02499        -0.000784     -0.001797      0.001088
     10.38115      6.44124      2.11315        -0.000126     -0.001336      0.000120
      8.39372      2.76195      9.01829        -0.000491     -0.001524      0.003311
     -1.33485      4.92029      4.76651         0.002002      0.003592     -0.002006
     -3.31555      1.29114     11.62866         0.001902      0.000630     -0.001544
     -3.06521     12.47409      4.76836         0.009721      0.005977      0.002822
     -5.10157      8.82637     11.61193        -0.000397     -0.000079     -0.001076
      5.99022      4.93442      4.77887        -0.001527     -0.001445      0.000136
      4.02844      1.29139     11.64924         0.000480      0.000241     -0.000463
      8.00000     -2.49294      4.73182         0.002313     -0.001735     -0.001494
      2.21823      8.80181     11.64860         0.000656      0.001175     -0.000224
      3.63784     -0.05309      4.27521        -0.001852     -0.000869     -0.000256
      1.74890     -3.95060     11.21757        -0.000203      0.000491      0.000567
      1.92172      7.26481      4.33398         0.000948      0.000038      0.000330
     -0.07374      3.64504     11.22410        -0.001223      0.000648      0.001080
     11.05625     -0.27111      4.34430         0.000624     -0.000680      0.000067
      9.03332     -3.89983     11.22347        -0.001866     -0.000862      0.000396
      9.24863      7.26710      4.33857        -0.000948      0.001277     -0.001167
      7.25092      3.60994     11.22422         0.000262     -0.001253      0.001077
     -0.17280      4.12317      2.54390         0.000412      0.000322     -0.000512
     -2.15675      0.49117      9.40944         0.002025     -0.000097     -0.000537
     -2.09754     11.59280      2.49739        -0.002004      0.001109      0.000092
     -3.96038      7.93672      9.42282        -0.001130     -0.000964     -0.000531
      7.11774      4.10848      2.55611        -0.001608     -0.000342      0.001298
      5.18697      0.46108      9.44095        -0.000650     -0.000326      0.000552
      5.43644     11.61331      2.51890         0.000266     -0.001774     -0.001288
      3.34209      8.00968      9.40305        -0.000259     -0.000233     -0.000791
      3.65454      3.90941      1.72919        -0.000941     -0.000289      0.000358
      1.57647      0.28929      8.73107         0.001798      0.002188     -0.000630
      1.86050     11.40434      1.76420        -0.002256      0.000018     -0.000976
     -0.16898      7.80630      8.61137        -0.000050      0.001636     -0.000551
     11.00265      3.87944      1.75817        -0.000169      0.000167     -0.000167
      9.12978      0.23294      8.66256         0.001014     -0.002022     -0.001126
      9.19282     11.41252      1.73654        -0.000319      0.000387     -0.001681
      7.20629      7.73112      8.65137         0.002239     -0.002228     -0.000104
     -0.11180     -0.00740      5.12508        -0.000233      0.003221      0.001242
     -2.13830     -3.64809     11.95817        -0.000484     -0.000074     -0.000975
     -1.94299      7.47885      5.10794         0.000353      0.003516     -0.000868
     -3.89680      3.84541     11.98835        -0.000140      0.000018      0.001175
      7.19251     -0.03239      5.14754         0.000583      0.000211      0.001191
      5.19457     -3.68673     12.02444        -0.001520      0.000397      0.000186
      5.38658      7.49744      5.13066         0.001035     -0.001225      0.000923
      3.39975      3.85053     11.99524         0.000207      0.000514     -0.000171
      1.30474      4.54392      4.74310         0.000986      0.000719     -0.001489
     -0.67928      0.89962     11.60751         0.000571      0.000660      0.000404
     -0.45933     11.84788      4.59678         0.005987     -0.001827     -0.005980
     -2.47054      8.35809     11.62138         0.000328     -0.000814     -0.000076
      8.62813      4.53063      4.72679         0.000839     -0.000642     -0.000781
      6.66380      0.85936     11.62974        -0.001518     -0.001968      0.000350
      6.96889     11.99621      4.70339         0.002864     -0.002581     -0.002571
      4.84832      8.38960     11.59071        -0.001024      0.000301      0.000511
      2.22300     -0.66842      2.07301        -0.000765      0.000478     -0.001673
      0.20745     -4.36131      9.05354        -0.001004     -0.000218      0.000116
      0.42303      6.86292      2.14907        -0.000497      0.000878      0.000691
     -1.55174      3.23113      9.02703         0.000024      0.001021      0.000769
      9.55344     -0.66576      2.15304        -0.000624     -0.001086     -0.000371
      7.57384     -4.29229      9.01292         0.000079     -0.000453     -0.000701
      7.74424      6.84683      2.16321        -0.000620      0.000235      0.000562
      5.75520      3.19935      9.04221         0.001357     -0.000736     -0.000368
      1.15500      1.77960      6.60483        -0.000510      0.003024      0.000814
     -0.82219     -1.87087     13.42387        -0.000204      0.000108      0.000068
     -0.67764      9.30105      6.53082        -0.001218      0.001063     -0.001214
     -2.63045      5.63013     13.46324        -0.000903      0.000839      0.000878
      8.49516      1.74280      6.59525         0.000880     -0.000692      0.000982
      6.50487     -1.89859     13.45282        -0.001370     -0.000285      0.000688
      6.68163      9.26792      6.58879         0.000561      0.000352      0.000335
      4.68123      5.64417     13.43628        -0.000946      0.001441     -0.000392
      2.35980      2.15124      0.26050        -0.001091      0.000590      0.000271
      0.41324     -1.51265      7.20427        -0.000825      0.002722      0.002879
      0.58454      9.61946      0.29880         0.000115     -0.002894     -0.001150
     -1.42352      5.96887      7.18619        -0.000667      0.003387     -0.002057
      9.70611      2.08475      0.32175        -0.000135     -0.000673      0.000463
      7.86037     -1.52194      7.18882         0.000944     -0.003567      0.000042
      7.89349      9.62405      0.30614        -0.000193      0.001284     -0.001246
      5.91056      5.96080      7.19600         0.001878     -0.000962      0.000810
      3.84922     -1.56504      5.49485         0.001075     -0.001761     -0.001222
 -----------------------------------------------------------------------------------
    total drift:                                0.075340      0.064128      0.061939


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49960131 eV

  energy  without entropy=    -2093.49960131  energy(sigma->0) =    -2093.49960131

 d Force = 0.1979824E-04[ 0.103E-04, 0.293E-04]  d Energy = 0.1946237E-04 0.336E-06
 d Force = 0.2681107E-03[ 0.243E-03, 0.294E-03]  d Ewald  = 0.2681101E-03 0.578E-09


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


    POTLOK:  cpu time      2.8874: real time      2.8963


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.631E-04   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8976
 eigenvalue spectrum of G is  6.6324  0.3429  0.3429  0.2721


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


    WAVPRE:  cpu time      0.0203: real time      0.1125
    FEWALD:  cpu time      0.0127: real time      0.0131

 real space projection operators:
  total allocation   :      20738.38 KBytes
  max/ min on nodes  :       1243.84        469.49

    ORTHCH:  cpu time      0.5743: real time      0.5772
    POTLOK:  cpu time      2.8826: real time      2.8924
    EDDIAG:  cpu time    275.8058: real time    277.0712
    CHARGE:  cpu time      0.1707: real time      0.1715
 writing wavefunctions
     LOOP+:  cpu time   4009.2285: real time   4043.9608


--------------------------------------- Ionic step       26  -------------------------------------------




--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1772: real time      0.1782
    SETDIJ:  cpu time      2.6935: real time      2.7031
    TRIAL :  cpu time    278.4328: real time    279.7430
    CORREC:  cpu time    281.0988: real time    282.3969
    CHARGE:  cpu time      0.1673: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time    562.5827: real time    565.2024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1453340E-04  (-0.1702499E-04)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3299160 magnetization       2.8715239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.76549208
  -Hartree energ DENC   =    -27092.44517148
  -exchange      EXHF   =      4808.53056156
  -V(xc)+E(xc)   XCENC  =      1971.02053316
  PAW double counting   =    319221.75962044  -318344.14702600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.23033070
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49958601 eV

  energy without entropy =    -2093.49958601  energy(sigma->0) =    -2093.49958601
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1834: real time      0.1841
    SETDIJ:  cpu time      2.6881: real time      2.6964
    TRIAL :  cpu time    278.7809: real time    280.0855
    CORREC:  cpu time    280.9218: real time    282.1582
    CHARGE:  cpu time      0.1681: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time    562.7434: real time    565.3049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1701098E-04  (-0.3409130E-05)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3299135 magnetization       2.8715243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.76549208
  -Hartree energ DENC   =    -27092.45226255
  -exchange      EXHF   =      4808.53060316
  -V(xc)+E(xc)   XCENC  =      1971.02058711
  PAW double counting   =    319222.07952665  -318344.46695121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22333319
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49960302 eV

  energy without entropy =    -2093.49960302  energy(sigma->0) =    -2093.49960302
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1819: real time      0.1828
    SETDIJ:  cpu time      2.6952: real time      2.7039
    TRIAL :  cpu time    286.7372: real time    288.0123
    CORREC:  cpu time    283.4022: real time    284.6538
    CHARGE:  cpu time      0.1684: real time      0.1691
    --------------------------------------------
      LOOP:  cpu time    573.1957: real time    575.7578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3409671E-05  (-0.7849218E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3299167 magnetization       2.8715251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.76549208
  -Hartree energ DENC   =    -27092.45165728
  -exchange      EXHF   =      4808.53063597
  -V(xc)+E(xc)   XCENC  =      1971.02058434
  PAW double counting   =    319222.03535635  -318344.42271671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22403612
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49960643 eV

  energy without entropy =    -2093.49960643  energy(sigma->0) =    -2093.49960643
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1832: real time      0.1840
    SETDIJ:  cpu time      2.6876: real time      2.6961
    TRIAL :  cpu time    281.4365: real time    282.6668
    CORREC:  cpu time    326.4702: real time    332.5584
    EDDIAG:  cpu time    292.1790: real time    296.7530
    CHARGE:  cpu time      0.1758: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time    903.1334: real time    915.0470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7837198E-06  (-0.2026021E-06)
 number of electron    1126.0000065 magnetization       3.9999998
 augmentation part      142.3299199 magnetization       2.8715249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.76549208
  -Hartree energ DENC   =    -27092.44970559
  -exchange      EXHF   =      4808.53062560
  -V(xc)+E(xc)   XCENC  =      1971.02055051
  PAW double counting   =    319221.92711957  -318344.31448767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22590076
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49960721 eV

  energy without entropy =    -2093.49960721  energy(sigma->0) =    -2093.49960721
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9674


 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  -5.0355       2  -5.2477       3  -4.6993       4  -5.3181       5  -5.3598
       6  -5.3617       7  -5.2086       8  -5.3656       9  -5.3320      10  -5.2383
      11  -5.2824      12  -5.3388      13  -5.3471      14  -4.7273      15  -5.3490
      16  -5.3454      17 -70.7503      18 -70.8659      19 -70.9338      20 -70.8038
      21 -70.9003      22 -70.9070      23 -70.9032      24 -70.9338      25 -70.9010
      26 -70.7003      27 -70.8044      28 -70.9161      29 -70.8034      30 -70.9159
      31 -70.8560      32 -82.1250      33 -82.0207      34 -82.0559      35 -82.0581
      36 -82.1777      37 -82.1279      38 -82.1185      39 -82.0803      40 -81.8728
      41 -82.1350      42 -82.1106      43 -82.1400      44 -81.3989      45 -82.1357
      46 -82.1308      47 -82.1696      48 -81.9127      49 -81.4327      50 -82.1041
      51 -82.1249      52 -82.1559      53 -81.9500      54 -82.1448      55 -82.1406
      56 -82.0488      57 -82.1685      58 -81.9821      59 -82.0956      60 -82.0048
      61 -82.1178      62 -82.0708      63 -82.1625      64 -81.1451      65 -81.6022
      66 -81.7559      67 -81.8027      68 -81.7868      69 -81.7444      70 -81.8294
      71 -81.8023      72 -81.7681      73 -81.7887      74 -81.0914      75 -81.8099
      76 -81.7898      77 -81.7668      78 -81.6454      79 -81.7984      80 -63.3484
      81 -63.5730      82 -63.5657      83 -63.5843      84 -62.2056      85 -63.5663
      86 -63.5316      87 -63.5935      88 -63.5810      89 -63.4621      90 -63.5322
      91 -63.4115      92 -63.5943      93 -63.5652      94 -63.4966      95 -63.4999
      96 -64.0252      97 -64.0632      98 -64.3406      99 -64.3937     100 -64.3952
     101 -64.3113     102 -64.4095     103 -64.4178     104 -64.3405     105 -64.3993
     106 -64.0837     107 -64.3974     108 -64.3284     109 -64.3544     110 -64.3136
     111 -64.4157     112 -63.3669     113 -62.2037     114 -63.4781     115 -63.4519
     116 -63.4988     117 -63.3848     118 -63.4746     119 -63.4994     120 -63.4365
     121 -63.5149     122 -63.3744     123 -63.3871     124 -63.3406     125 -63.4615
     126 -63.3624     127 -63.4973     128 -64.0162     129 -64.1515     130 -64.2687
     131 -64.2315     132 -64.2627     133 -64.2228     134 -64.3156     135 -64.2895
     136 -64.2713     137 -64.2843     138 -63.9284     139 -64.3079     140 -64.2650
     141 -64.2895     142 -63.9230     143 -64.2734     144 -62.0235     145 -63.0983
     146 -63.1734     147 -63.2918     148 -63.2295     149 -63.2198     150 -63.2667
     151 -63.2715     152 -63.2590     153 -63.2431     154 -62.9258     155 -63.2511
     156 -63.2472     157 -63.1582     158 -63.1976     159 -63.2186     160 -64.2103
     161 -64.0132     162 -64.2055     163 -64.2033     164 -64.3114     165 -64.2263
     166 -64.2649     167 -64.2691     168 -64.1223     169 -64.2962     170 -64.1967
     171 -64.2773     172 -63.9663     173 -64.2512     174 -64.2481     175 -64.3188
     176 -63.1975     177 -63.2537     178 -61.9106     179 -63.2643     180 -63.2450
     181 -63.2454     182 -63.1397     183 -63.2508     184 -62.9650     185 -63.1404
     186 -63.2342     187 -63.2657     188 -63.2247     189 -63.1556     190 -63.2624
     191 -63.2044     192 -64.2576     193 -64.3886     194 -64.1956     195 -64.3259
     196 -64.3084     197 -64.3666     198 -64.2935     199 -64.3724     200 -64.3093
     201 -64.0539     202 -64.3634     203 -64.3399     204 -64.3556     205 -63.9969
     206 -64.3786     207 -64.3640     208 -36.5498



 E-fermi :   2.3201     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2951911789

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
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    585       8.4271      0.00000
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    678      10.6295      0.00000
    679      10.6672      0.00000
    680      10.6859      0.00000
 Fermi energy:         2.3200934583

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7818      1.00000
      3     -23.7383      1.00000
      4     -23.6809      1.00000
      5     -23.6706      1.00000
      6     -23.6444      1.00000
      7     -23.5520      1.00000
      8     -23.5012      1.00000
      9     -23.4012      1.00000
     10     -23.3692      1.00000
     11     -23.3398      1.00000
     12     -23.3122      1.00000
     13     -23.2926      1.00000
     14     -23.2597      1.00000
     15     -23.2320      1.00000
     16     -23.2138      1.00000
     17     -23.1045      1.00000
     18     -23.0721      1.00000
     19     -23.0507      1.00000
     20     -23.0370      1.00000
     21     -23.0273      1.00000
     22     -23.0079      1.00000
     23     -23.0001      1.00000
     24     -22.9740      1.00000
     25     -22.9203      1.00000
     26     -22.8878      1.00000
     27     -22.8747      1.00000
     28     -22.8673      1.00000
     29     -22.6587      1.00000
     30     -22.6070      1.00000
     31     -22.5788      1.00000
     32     -22.5176      1.00000
     33     -22.4801      1.00000
     34     -22.4265      1.00000
     35     -22.4089      1.00000
     36     -22.3730      1.00000
     37     -22.3613      1.00000
     38     -22.3295      1.00000
     39     -22.3048      1.00000
     40     -22.2945      1.00000
     41     -22.2811      1.00000
     42     -22.2701      1.00000
     43     -22.2298      1.00000
     44     -22.1935      1.00000
     45     -21.9341      1.00000
     46     -21.9298      1.00000
     47     -21.9294      1.00000
     48     -21.9189      1.00000
     49     -21.9133      1.00000
     50     -21.9116      1.00000
     51     -21.8965      1.00000
     52     -21.8948      1.00000
     53     -21.8929      1.00000
     54     -21.8927      1.00000
     55     -21.8726      1.00000
     56     -21.8706      1.00000
     57     -21.8511      1.00000
     58     -21.8175      1.00000
     59     -21.7746      1.00000
     60     -21.7584      1.00000
     61     -21.7381      1.00000
     62     -21.7249      1.00000
     63     -21.7065      1.00000
     64     -21.6896      1.00000
     65     -21.6289      1.00000
     66     -21.5860      1.00000
     67     -21.5683      1.00000
     68     -21.5601      1.00000
     69     -21.5439      1.00000
     70     -21.4860      1.00000
     71     -21.4711      1.00000
     72     -21.4647      1.00000
     73     -21.4549      1.00000
     74     -21.4420      1.00000
     75     -21.4311      1.00000
     76     -21.4105      1.00000
     77     -21.3842      1.00000
     78     -21.3696      1.00000
     79     -21.3495      1.00000
     80     -21.3057      1.00000
     81     -21.2553      1.00000
     82     -21.2171      1.00000
     83     -21.1929      1.00000
     84     -21.1628      1.00000
     85     -21.1427      1.00000
     86     -21.1388      1.00000
     87     -21.1302      1.00000
     88     -21.1084      1.00000
     89     -21.1041      1.00000
     90     -21.0943      1.00000
     91     -21.0875      1.00000
     92     -21.0765      1.00000
     93     -21.0704      1.00000
     94     -21.0577      1.00000
     95     -21.0491      1.00000
     96     -21.0449      1.00000
     97     -21.0376      1.00000
     98     -21.0261      1.00000
     99     -21.0202      1.00000
    100     -21.0161      1.00000
    101     -21.0075      1.00000
    102     -20.9859      1.00000
    103     -20.9818      1.00000
    104     -20.9799      1.00000
    105     -20.9607      1.00000
    106     -20.9532      1.00000
    107     -20.9349      1.00000
    108     -20.9079      1.00000
    109     -20.8531      1.00000
    110     -20.8476      1.00000
    111     -20.8191      1.00000
    112     -20.8178      1.00000
    113     -20.8033      1.00000
    114     -20.7991      1.00000
    115     -20.7880      1.00000
    116     -20.7371      1.00000
    117     -20.6863      1.00000
    118     -20.6742      1.00000
    119     -20.6429      1.00000
    120     -20.6337      1.00000
    121     -20.6207      1.00000
    122     -20.6190      1.00000
    123     -20.6152      1.00000
    124     -20.5988      1.00000
    125     -19.8999      1.00000
    126     -19.7863      1.00000
    127     -19.6175      1.00000
    128     -19.4656      1.00000
    129     -13.6475      1.00000
    130     -13.6408      1.00000
    131     -13.6380      1.00000
    132     -13.6267      1.00000
    133     -13.6234      1.00000
    134     -13.6222      1.00000
    135     -13.6200      1.00000
    136     -13.6170      1.00000
    137     -13.6131      1.00000
    138     -13.6115      1.00000
    139     -13.6092      1.00000
    140     -13.6031      1.00000
    141     -13.5998      1.00000
    142     -13.5981      1.00000
    143     -13.5927      1.00000
    144     -13.5902      1.00000
    145     -13.5808      1.00000
    146     -13.5745      1.00000
    147     -13.5717      1.00000
    148     -13.5684      1.00000
    149     -13.5651      1.00000
    150     -13.5642      1.00000
    151     -13.5541      1.00000
    152     -13.5498      1.00000
    153     -13.5487      1.00000
    154     -13.5425      1.00000
    155     -13.5354      1.00000
    156     -13.5346      1.00000
    157     -13.5296      1.00000
    158     -13.5277      1.00000
    159     -13.5204      1.00000
    160     -13.4994      1.00000
    161     -13.4960      1.00000
    162     -13.4874      1.00000
    163     -13.4834      1.00000
    164     -13.4657      1.00000
    165     -13.4626      1.00000
    166     -13.4435      1.00000
    167     -13.4143      1.00000
    168     -13.3304      1.00000
    169     -13.3119      1.00000
    170     -13.2182      1.00000
    171     -13.0355      1.00000
    172     -13.0095      1.00000
    173     -12.9881      1.00000
    174     -12.9849      1.00000
    175     -12.9503      1.00000
    176     -12.9040      1.00000
    177     -11.5978      1.00000
    178     -11.4485      1.00000
    179     -11.4218      1.00000
    180     -11.3071      1.00000
    181     -11.0278      1.00000
    182     -10.9166      1.00000
    183     -10.8881      1.00000
    184     -10.8249      1.00000
    185     -10.7845      1.00000
    186     -10.7786      1.00000
    187     -10.7241      1.00000
    188     -10.6885      1.00000
    189     -10.6169      1.00000
    190     -10.5915      1.00000
    191     -10.5781      1.00000
    192     -10.4496      1.00000
    193     -10.2024      1.00000
    194     -10.1351      1.00000
    195     -10.0952      1.00000
    196     -10.0678      1.00000
    197     -10.0079      1.00000
    198      -9.9833      1.00000
    199      -9.9517      1.00000
    200      -9.8977      1.00000
    201      -9.8646      1.00000
    202      -9.8275      1.00000
    203      -9.7736      1.00000
    204      -9.7149      1.00000
    205      -9.2600      1.00000
    206      -9.0896      1.00000
    207      -8.9769      1.00000
    208      -8.9731      1.00000
    209      -8.9413      1.00000
    210      -8.9051      1.00000
    211      -8.8720      1.00000
    212      -8.8329      1.00000
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    214      -8.7714      1.00000
    215      -8.7205      1.00000
    216      -8.6659      1.00000
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    218      -8.4856      1.00000
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    220      -8.3887      1.00000
    221      -8.2236      1.00000
    222      -8.1658      1.00000
    223      -8.1201      1.00000
    224      -8.0659      1.00000
    225      -8.0391      1.00000
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    256      -6.9026      1.00000
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    260      -6.8482      1.00000
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    263      -6.8016      1.00000
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    489      -2.9085      1.00000
    490      -2.8868      1.00000
    491      -2.8826      1.00000
    492      -2.8710      1.00000
    493      -2.8548      1.00000
    494      -2.8479      1.00000
    495      -2.8319      1.00000
    496      -2.8120      1.00000
    497      -2.8048      1.00000
    498      -2.8042      1.00000
    499      -2.7982      1.00000
    500      -2.7804      1.00000
    501      -2.7603      1.00000
    502      -2.7563      1.00000
    503      -2.7443      1.00000
    504      -2.7307      1.00000
    505      -2.7174      1.00000
    506      -2.7107      1.00000
    507      -2.7065      1.00000
    508      -2.6825      1.00000
    509      -2.6546      1.00000
    510      -2.6373      1.00000
    511      -2.6276      1.00000
    512      -2.6220      1.00000
    513      -2.6043      1.00000
    514      -2.6026      1.00000
    515      -2.5908      1.00000
    516      -2.5738      1.00000
    517      -2.5586      1.00000
    518      -2.5498      1.00000
    519      -2.5456      1.00000
    520      -2.5341      1.00000
    521      -2.5239      1.00000
    522      -2.5141      1.00000
    523      -2.4913      1.00000
    524      -2.4849      1.00000
    525      -2.4671      1.00000
    526      -2.4557      1.00000
    527      -2.4258      1.00000
    528      -2.4218      1.00000
    529      -2.4093      1.00000
    530      -2.3856      1.00000
    531      -2.3535      1.00000
    532      -2.3273      1.00000
    533      -2.3124      1.00000
    534      -2.2749      1.00000
    535      -2.2454      1.00000
    536      -2.2354      1.00000
    537      -2.2064      1.00000
    538      -2.1773      1.00000
    539      -2.1297      1.00000
    540      -2.1223      1.00000
    541      -2.1149      1.00000
    542      -2.0755      1.00000
    543      -2.0668      1.00000
    544      -2.0463      1.00000
    545      -2.0330      1.00000
    546      -2.0166      1.00000
    547      -2.0099      1.00000
    548      -1.9964      1.00000
    549      -1.9914      1.00000
    550      -1.9703      1.00000
    551      -1.9505      1.00000
    552      -1.9361      1.00000
    553      -1.9088      1.00000
    554      -1.8797      1.00000
    555      -1.8677      1.00000
    556      -1.7831      1.00000
    557      -1.7368      1.00000
    558      -1.5326      1.00000
    559      -1.3740      1.00000
    560      -1.1571      1.00000
    561       2.0595      1.00000
    562       5.7993      0.00000
    563       7.0545      0.00000
    564       7.0847      0.00000
    565       7.1104      0.00000
    566       7.1551      0.00000
    567       7.1662      0.00000
    568       7.2369      0.00000
    569       7.2964      0.00000
    570       7.3580      0.00000
    571       7.3927      0.00000
    572       7.4706      0.00000
    573       7.5341      0.00000
    574       7.5756      0.00000
    575       7.9026      0.00000
    576       8.2545      0.00000
    577       8.2663      0.00000
    578       8.3162      0.00000
    579       8.3298      0.00000
    580       8.3460      0.00000
    581       8.3793      0.00000
    582       8.4285      0.00000
    583       8.4463      0.00000
    584       8.5012      0.00000
    585       8.5136      0.00000
    586       8.5400      0.00000
    587       8.6089      0.00000
    588       8.6543      0.00000
    589       8.7302      0.00000
    590       8.7412      0.00000
    591       8.7563      0.00000
    592       8.7803      0.00000
    593       8.8475      0.00000
    594       8.8898      0.00000
    595       8.9269      0.00000
    596       8.9633      0.00000
    597       8.9930      0.00000
    598       9.0565      0.00000
    599       9.0671      0.00000
    600       9.1301      0.00000
    601       9.1593      0.00000
    602       9.1701      0.00000
    603       9.2010      0.00000
    604       9.2304      0.00000
    605       9.2419      0.00000
    606       9.2532      0.00000
    607       9.2710      0.00000
    608       9.2888      0.00000
    609       9.2974      0.00000
    610       9.3306      0.00000
    611       9.3423      0.00000
    612       9.3584      0.00000
    613       9.3915      0.00000
    614       9.4141      0.00000
    615       9.4230      0.00000
    616       9.4372      0.00000
    617       9.4653      0.00000
    618       9.4791      0.00000
    619       9.4962      0.00000
    620       9.5134      0.00000
    621       9.5609      0.00000
    622       9.5879      0.00000
    623       9.6155      0.00000
    624       9.6294      0.00000
    625       9.6510      0.00000
    626       9.6685      0.00000
    627       9.6756      0.00000
    628       9.6993      0.00000
    629       9.7142      0.00000
    630       9.7369      0.00000
    631       9.7407      0.00000
    632       9.7516      0.00000
    633       9.7642      0.00000
    634       9.7788      0.00000
    635       9.7869      0.00000
    636       9.8037      0.00000
    637       9.8437      0.00000
    638       9.8681      0.00000
    639       9.8809      0.00000
    640       9.9043      0.00000
    641       9.9105      0.00000
    642       9.9482      0.00000
    643       9.9585      0.00000
    644       9.9878      0.00000
    645      10.0193      0.00000
    646      10.0366      0.00000
    647      10.0746      0.00000
    648      10.0811      0.00000
    649      10.1171      0.00000
    650      10.1545      0.00000
    651      10.1774      0.00000
    652      10.1866      0.00000
    653      10.1954      0.00000
    654      10.2071      0.00000
    655      10.2298      0.00000
    656      10.2571      0.00000
    657      10.2924      0.00000
    658      10.2996      0.00000
    659      10.3090      0.00000
    660      10.3166      0.00000
    661      10.3315      0.00000
    662      10.3557      0.00000
    663      10.3757      0.00000
    664      10.3859      0.00000
    665      10.4225      0.00000
    666      10.4535      0.00000
    667      10.4622      0.00000
    668      10.4803      0.00000
    669      10.5124      0.00000
    670      10.5170      0.00000
    671      10.5414      0.00000
    672      10.5459      0.00000
    673      10.5683      0.00000
    674      10.5815      0.00000
    675      10.6021      0.00000
    676      10.6201      0.00000
    677      10.6261      0.00000
    678      10.6570      0.00000
    679      10.6863      0.00000
    680      10.7030      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.320  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.119  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.080
  0.182   2.592  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.119  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.080  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.055   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.689
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.731   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.263
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.750   0.000   5.306
  138        1.555   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.293
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001  -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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000  -0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.632   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    560.7413: real time    565.5463
    FORNL :  cpu time      2.0744: real time      2.1244
    STRESS:  cpu time      6.9087: real time      6.9344
    FORCOR:  cpu time      3.6345: real time      3.6479
    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  -14574.69742-13305.52333-14593.20666   298.22583  -194.60653   907.28235
  Hartree  8665.84556  9790.22522  8636.37898   186.52300  -162.92693   714.11861
  E(xc)   -3265.50733 -3261.20145 -3264.09495    -1.15394    -0.13376     0.29089
  Local   -9926.82941-12300.97249 -9853.26402  -483.70490   363.75495 -1618.00131
  n-local  -524.27371  -580.52705  -546.46763    14.99435     0.99664    -2.25547
  augment   648.52127   655.88081   648.78005    -3.30180     0.35028    -1.09387
  Kinetic 19640.40075 19656.60998 19643.73072    -6.90286     3.34574    -1.88875
  Fock    -3096.99870 -3093.43993 -3094.36679    -1.13631    -1.44417     1.21503
  -------------------------------------------------------------------------------------
  Total     -36.31860   -41.72786   -25.28992     3.54336     9.33621    -0.33251
  in kB     -19.19949   -22.05905   -13.36928     1.87317     4.93550    -0.17578
  external pressure =      -18.21 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
 -----------------------------------------------------------------------------------------------
   0.114E+01 -.446E+02 0.292E+02   -.142E+01 0.429E+02 -.289E+02   0.204E+00 0.123E+01 -.210E+00
   -.366E+01 -.748E+01 0.956E+01   0.329E+01 0.705E+01 -.950E+01   0.272E+00 0.312E+00 -.444E-01
   -.295E+02 0.478E+02 0.330E+02   0.282E+02 -.463E+02 -.323E+02   0.956E+00 -.117E+01 -.505E+00
   0.114E+01 -.113E+02 0.298E+02   -.144E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.797E+01 -.750E+01 0.341E+02   -.818E+01 0.720E+01 -.335E+02   0.159E+00 0.218E+00 -.433E+00
   0.966E+01 -.278E+01 0.210E+02   -.997E+01 0.246E+01 -.206E+02   0.222E+00 0.232E+00 -.292E+00
   0.186E+02 0.325E+01 0.225E+02   -.188E+02 -.329E+01 -.221E+02   0.145E+00 0.288E-01 -.302E+00
   0.833E+01 -.710E+01 0.298E+02   -.861E+01 0.681E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.684E+01 -.486E+01 -.216E+02   -.634E+01 0.487E+01 0.212E+02   -.364E+00 -.878E-02 0.306E+00
   0.799E+01 0.114E+02 -.311E+02   -.760E+01 -.111E+02 0.304E+02   -.287E+00 -.209E+00 0.526E+00
   -.835E+01 0.210E+02 -.187E+02   0.853E+01 -.204E+02 0.184E+02   -.134E+00 -.439E+00 0.249E+00
   -.425E+00 0.675E+01 -.274E+02   0.773E+00 -.644E+01 0.268E+02   -.257E+00 -.228E+00 0.430E+00
   -.187E+02 -.691E+01 -.168E+02   0.188E+02 0.702E+01 0.166E+02   -.754E-01 -.781E-01 0.176E+00
   -.249E+02 0.204E+02 -.788E+02   0.244E+02 -.197E+02 0.768E+02   0.371E+00 -.556E+00 0.152E+01
   -.266E+01 0.120E+02 -.280E+02   0.295E+01 -.116E+02 0.276E+02   -.216E+00 -.302E+00 0.316E+00
   -.813E+01 -.267E+01 -.252E+02   0.838E+01 0.283E+01 0.246E+02   -.180E+00 -.116E+00 0.421E+00
   -.181E+02 -.745E+00 -.588E+01   0.170E+02 0.108E+01 0.513E+01   0.124E+01 -.343E+00 0.779E+00
   -.135E+02 -.774E+01 -.590E+01   0.128E+02 0.705E+01 0.485E+01   0.721E+00 0.744E+00 0.110E+01
   -.127E+02 -.769E+01 -.674E+01   0.119E+02 0.694E+01 0.605E+01   0.853E+00 0.822E+00 0.716E+00
   -.766E+01 -.883E+01 -.390E+01   0.761E+01 0.796E+01 0.338E+01   0.377E-01 0.940E+00 0.538E+00
   -.984E+01 -.682E+01 -.851E+01   0.920E+01 0.627E+01 0.755E+01   0.676E+00 0.596E+00 0.100E+01
   -.102E+02 -.561E+01 -.411E+01   0.943E+01 0.488E+01 0.333E+01   0.766E+00 0.793E+00 0.807E+00
   -.120E+02 -.586E+01 -.430E+01   0.112E+02 0.520E+01 0.362E+01   0.865E+00 0.722E+00 0.703E+00
   0.128E+02 0.841E+01 0.577E+01   -.120E+02 -.768E+01 -.485E+01   -.785E+00 -.791E+00 -.953E+00
   0.128E+02 0.478E+01 0.638E+01   -.120E+02 -.419E+01 -.568E+01   -.822E+00 -.645E+00 -.725E+00
   0.121E+02 0.451E+01 0.620E+01   -.113E+02 -.403E+01 -.536E+01   -.865E+00 -.532E+00 -.872E+00
   0.128E+02 0.923E+01 0.547E+01   -.119E+02 -.838E+01 -.475E+01   -.871E+00 -.918E+00 -.740E+00
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   -.878E+01 -.636E+01 0.148E+03   0.140E+02 0.715E+01 -.173E+03   -.419E+01 -.634E+00 0.199E+02
   -.139E+02 -.101E+02 0.146E+03   0.192E+02 0.107E+02 -.171E+03   -.423E+01 -.494E+00 0.200E+02
   -.112E+03 0.376E+02 -.512E+01   0.132E+03 -.440E+02 0.885E+01   -.163E+02 0.519E+01 -.301E+01
   -.105E+03 0.385E+02 -.131E+02   0.125E+03 -.450E+02 0.168E+02   -.161E+02 0.533E+01 -.297E+01
   -.870E+02 0.871E+02 0.329E+02   0.115E+03 -.886E+02 -.272E+02   -.225E+02 0.115E+01 -.472E+01
   -.111E+03 0.432E+02 -.762E+01   0.131E+03 -.501E+02 0.115E+02   -.161E+02 0.567E+01 -.315E+01
   -.106E+03 0.431E+02 -.167E+01   0.126E+03 -.495E+02 0.469E+01   -.162E+02 0.524E+01 -.244E+01
   -.108E+03 0.460E+02 -.746E+01   0.128E+03 -.529E+02 0.112E+02   -.161E+02 0.561E+01 -.297E+01
   -.107E+03 0.497E+02 -.569E+01   0.128E+03 -.572E+02 0.868E+01   -.169E+02 0.611E+01 -.241E+01
   -.105E+03 0.423E+02 -.593E+01   0.125E+03 -.491E+02 0.929E+01   -.163E+02 0.554E+01 -.271E+01
   0.108E+03 -.408E+02 0.200E+02   -.126E+03 0.471E+02 -.244E+02   0.146E+02 -.515E+01 0.355E+01
   0.105E+03 -.313E+02 0.505E+01   -.125E+03 0.371E+02 -.784E+01   0.160E+02 -.469E+01 0.225E+01
   0.107E+03 -.385E+02 0.490E+01   -.127E+03 0.452E+02 -.828E+01   0.162E+02 -.547E+01 0.273E+01
   0.106E+03 -.424E+02 0.658E+01   -.126E+03 0.485E+02 -.102E+02   0.161E+02 -.496E+01 0.293E+01
   0.108E+03 -.500E+02 0.104E+02   -.128E+03 0.567E+02 -.140E+02   0.163E+02 -.548E+01 0.289E+01
   0.110E+03 -.417E+02 0.108E+01   -.129E+03 0.485E+02 -.505E+01   0.161E+02 -.558E+01 0.320E+01
   0.109E+03 -.386E+02 0.482E+01   -.129E+03 0.450E+02 -.809E+01   0.163E+02 -.519E+01 0.263E+01
   0.107E+03 -.481E+02 0.618E+01   -.127E+03 0.546E+02 -.982E+01   0.166E+02 -.531E+01 0.294E+01
   -.698E+02 -.582E+02 0.734E+02   0.839E+02 0.649E+02 -.864E+02   -.114E+02 -.547E+01 0.105E+02
   -.736E+02 -.486E+02 0.700E+02   0.877E+02 0.552E+02 -.836E+02   -.113E+02 -.535E+01 0.110E+02
   -.767E+02 -.335E+02 0.717E+02   0.907E+02 0.403E+02 -.856E+02   -.113E+02 -.550E+01 0.113E+02
   -.752E+02 -.495E+02 0.768E+02   0.892E+02 0.562E+02 -.898E+02   -.113E+02 -.544E+01 0.106E+02
   -.728E+02 -.502E+02 0.761E+02   0.858E+02 0.563E+02 -.898E+02   -.106E+02 -.488E+01 0.111E+02
   -.746E+02 -.437E+02 0.760E+02   0.884E+02 0.502E+02 -.898E+02   -.112E+02 -.527E+01 0.113E+02
   -.713E+02 -.438E+02 0.743E+02   0.852E+02 0.502E+02 -.878E+02   -.112E+02 -.520E+01 0.110E+02
   -.717E+02 -.504E+02 0.771E+02   0.855E+02 0.573E+02 -.903E+02   -.111E+02 -.557E+01 0.107E+02
   0.777E+02 0.438E+02 -.762E+02   -.915E+02 -.497E+02 0.905E+02   0.112E+02 0.479E+01 -.115E+02
   0.756E+02 0.463E+02 -.647E+02   -.880E+02 -.522E+02 0.773E+02   0.100E+02 0.473E+01 -.102E+02
   0.717E+02 0.533E+02 -.729E+02   -.852E+02 -.602E+02 0.863E+02   0.110E+02 0.556E+01 -.109E+02
   0.692E+02 0.503E+02 -.726E+02   -.828E+02 -.575E+02 0.861E+02   0.110E+02 0.585E+01 -.110E+02
   0.767E+02 0.460E+02 -.770E+02   -.907E+02 -.528E+02 0.908E+02   0.113E+02 0.555E+01 -.111E+02
   0.611E+02 0.403E+02 -.770E+02   -.760E+02 -.458E+02 0.886E+02   0.121E+02 0.446E+01 -.937E+01
   0.755E+02 0.502E+02 -.744E+02   -.893E+02 -.568E+02 0.881E+02   0.112E+02 0.530E+01 -.111E+02
   0.767E+02 0.475E+02 -.738E+02   -.907E+02 -.542E+02 0.873E+02   0.113E+02 0.543E+01 -.109E+02
   -.189E+02 -.277E+02 -.576E+01   0.188E+02 0.269E+02 0.528E+01   0.214E+00 0.571E+00 0.470E+00
 -----------------------------------------------------------------------------------------------
   0.387E+01 -.889E+00 0.100E+02   -.203E-12 -.281E-12 0.171E-12   -.379E+01 0.107E+01 -.921E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58279      2.55434      4.98844        -0.000299     -0.001001      0.000125
      1.61239     -1.00614     11.86010        -0.000771      0.000346      0.000796
      1.73590     10.31023      4.94704         0.002996     -0.001800     -0.001176
     -0.18976      6.50413     11.88841        -0.001610      0.000327      0.000722
     10.92713      2.63245      4.98475        -0.000081     -0.000308      0.000209
      8.94431     -1.00835     11.83922        -0.000627     -0.001234     -0.000566
      9.20577     10.17912      4.97522         0.000637     -0.001470      0.000575
      7.14909      6.51007     11.84880        -0.000475     -0.000474     -0.000329
     -0.00750      1.19876      1.91454        -0.001033      0.000345     -0.000150
     -1.96826     -2.42359      8.76367         0.002779      0.000913     -0.000783
     -1.87037      8.75793      1.90684        -0.000414      0.000595      0.000605
     -3.84782      5.09351      8.78196         0.000955      0.000645     -0.000874
      7.17888      1.16953      1.96823        -0.001442     -0.001239      0.001118
      5.27064     -2.36923      8.64966         0.000160      0.000079     -0.000793
      5.45767      8.74573      1.91063        -0.000398     -0.000536     -0.000653
      3.45506      5.07101      8.77203        -0.000340      0.000028      0.000316
      1.86708     -5.26426     12.33407        -0.000266     -0.000077      0.000589
      2.02815      5.95121      5.47546         0.000415      0.000493      0.000309
      0.05137      2.30338     12.33811        -0.000388      0.000880     -0.000222
     11.23460     -1.60950      5.45944         0.001365     -0.001864     -0.001129
      9.16854     -5.24024     12.33145        -0.001011     -0.000443      0.001682
      9.35892      5.93343      5.45951         0.000441     -0.000587     -0.000352
      7.38200      2.27880     12.34614         0.000195     -0.002041      0.000601
     -0.29619      5.45269      1.41834        -0.000005      0.001349     -0.000288
     -2.27665      1.82518      8.29037         0.000165      0.001044      0.000503
     -2.12425     12.94579      1.40321        -0.001425      0.000085     -0.000274
     -4.09703      9.27211      8.30432        -0.000043     -0.000145      0.000892
      7.01348      5.44042      1.43062        -0.001014     -0.000390      0.001319
      5.03289      1.78088      8.31367         0.000023     -0.000044     -0.000408
      5.23224     12.95844      1.42118        -0.000439     -0.000851     -0.000342
      3.21782      9.34839      8.27698        -0.000089     -0.000274     -0.000771
      3.82509      5.41359      1.15006        -0.000752     -0.000046      0.000115
      1.82404      1.75901      8.09143         0.001013      0.004842      0.000186
      2.01770     12.91810      1.19295        -0.001038     -0.000348      0.000814
      0.00749      9.31388      8.00946         0.001013      0.001688      0.001004
     11.15737      5.38926      1.17266        -0.000882     -0.000294     -0.000243
      9.19600      1.74244      8.06438        -0.002372     -0.001081      0.001641
      9.34782     12.92163      1.15116        -0.000792      0.000565     -0.000648
      7.36321      9.24155      8.06480         0.000272     -0.001500      0.001324
     -0.23062     -1.52156      5.71433         0.001940      0.003016      0.000847
     -2.28695     -5.15901     12.54337         0.002414      0.000505      0.000721
     -2.10242      5.97905      5.70561        -0.004380      0.001272     -0.003586
     -4.07244      2.34212     12.58127         0.002427     -0.000503     -0.000626
      7.13460     -1.56446      5.72869        -0.003824     -0.006420     -0.000214
      5.04676     -5.19699     12.60489        -0.000716      0.000204      0.000313
      5.22047      5.99045      5.71948         0.000342     -0.000978      0.001605
      3.24669      2.34186     12.58315        -0.000430      0.000331     -0.002886
      3.76742      2.44907      1.01819        -0.001445     -0.000308     -0.000108
      1.76270     -1.20533      8.07503         0.000724      0.000439     -0.000330
      1.97720      9.93726      1.07728         0.000495      0.002343      0.001399
     -0.03533      6.32184      7.95881        -0.000716      0.001799     -0.000608
     11.10665      2.40077      1.08343        -0.000770     -0.000730      0.000078
      9.23310     -1.24124      7.97298        -0.000440     -0.001547     -0.000136
      9.29576      9.93226      1.07275         0.003556     -0.000880     -0.005779
      7.31394      6.26510      7.95709         0.001853     -0.002504      0.000563
     -0.22612      1.45917      5.81186        -0.003650      0.002839      0.003776
     -2.22724     -2.18345     12.66431        -0.000311      0.000617     -0.000225
     -2.07959      8.95905      5.78038        -0.003004      0.002007      0.001276
     -4.02661      5.30855     12.69315        -0.000970     -0.000538      0.000687
      7.08861      1.43359      5.82692         0.000908     -0.002964     -0.000658
      5.09760     -2.20924     12.69556        -0.000823      0.000413     -0.002586
      5.28690      8.97915      5.80373         0.000926     -0.000767      0.000255
      3.28635      5.32952     12.66584        -0.001068     -0.000074     -0.001152
      3.60664     -0.16189      2.70837        -0.001315      0.000015     -0.000232
      1.60253     -3.84260      9.63157        -0.000976     -0.000029      0.001126
      1.83231      7.32696      2.73977        -0.000185     -0.000350     -0.000442
     -0.15413      3.71530      9.62475         0.000399      0.000576     -0.000415
     10.96130     -0.20697      2.74729        -0.000682     -0.000704      0.000153
      8.98116     -3.85177      9.62184        -0.000233     -0.001177      0.000292
      9.15536      7.31612      2.74138         0.001625     -0.002593     -0.001534
      7.16839      3.65026      9.62533         0.000505     -0.002309      0.001368
     -0.09254      4.06689      4.14336         0.000670      0.001675     -0.000977
     -2.07998      0.43118     11.00574         0.000837      0.000350     -0.000769
     -1.90802     11.52848      4.09691         0.003798      0.000031     -0.000705
     -3.88255      7.91826     11.02187         0.003664     -0.001180      0.001166
      7.21508      4.05673      4.15508        -0.000201     -0.000376      0.001021
      5.25288      0.40388     11.03534        -0.001073     -0.000279      0.000086
      5.53840     11.58042      4.12161         0.002284     -0.001351     -0.001261
      3.43664      7.93768     10.99824        -0.001008      0.000570     -0.000412
     -1.75398     -1.98318      5.83724         0.002010     -0.000755     -0.003544
     -3.80710     -5.62088     12.68243        -0.000071     -0.000269     -0.000984
     -3.62866      5.53286      5.84399         0.000934      0.001639     -0.002346
     -5.59887      1.90284     12.72448         0.000362     -0.002275     -0.000366
      5.70137     -2.16275      5.92297         0.001700     -0.000417     -0.001766
      3.52645     -5.66205     12.74194        -0.000885     -0.000399      0.000356
      3.69292      5.55988      5.86741         0.000001      0.000203      0.002102
      1.71867      1.90254     12.71195        -0.000200      0.001591      0.000196
      5.35484      5.85132      1.02575        -0.000535      0.000276      0.000359
      3.36152      2.16298      7.95829         0.000045      0.001487     -0.000067
      3.55541     13.33509      1.05847        -0.001285     -0.000614      0.001531
      1.54596      9.71783      7.89811        -0.000146      0.001086     -0.000713
     12.68351      5.83338      1.03714        -0.000968      0.000070     -0.000233
     10.70748      2.23873      7.91536        -0.000815      0.000241      0.000692
     10.86816     13.37203      0.99124        -0.001172     -0.000160      0.000224
      8.89049      9.67340      7.92699        -0.000227      0.000270      0.000782
      3.90545      1.37725      2.20113        -0.000968      0.000642      0.000651
      1.71180     -2.23820      9.33672        -0.000317      0.000919      0.000187
      2.10026      8.88907      2.30929         0.000174     -0.000346      0.000003
      0.08043      5.29331      9.21685        -0.001785      0.001200     -0.000764
     11.22740      1.36353      2.32888        -0.001424     -0.000310      0.000908
      9.31602     -2.29393      9.21201         0.000481     -0.000379      0.000557
      9.41137      8.88262      2.30831        -0.000355     -0.000504      0.000630
      7.44912      5.21142      9.18727         0.001344     -0.001955      0.000746
     -0.33984      2.49887      4.56552        -0.000428      0.002782     -0.000576
     -2.35092     -1.13282     11.43209         0.000520      0.000375     -0.000165
     -2.30580      9.97308      4.53505        -0.000716      0.003168      0.001348
     -4.17346      6.36347     11.46583        -0.001342      0.000103      0.001071
      6.97303      2.49160      4.59140         0.000891     -0.000615      0.000901
      4.96925     -1.15580     11.46716        -0.001828      0.001840      0.000549
      5.21435     10.02530      4.56204         0.000333      0.000189      0.001241
      3.17096      6.36607     11.41769        -0.001056      0.000536     -0.000148
      5.02785      2.39756      0.06183        -0.001450     -0.000517     -0.000249
      3.10741     -1.32863      7.29755        -0.000321     -0.000040     -0.000914
      3.23981      9.86667      0.11574         0.000467      0.000611      0.001154
      1.22841      6.22650      7.00239        -0.000139      0.000276     -0.000056
     12.36093      2.31494      0.11380         0.000145     -0.000944      0.000509
     10.49841     -1.34334      7.01863         0.001027     -0.002491     -0.000711
     10.55264      9.84210      0.11057        -0.000286     -0.001821      0.001756
      8.56813      6.19624      6.98816         0.002007     -0.002935      0.000911
     -1.50007      1.55183      6.75738         0.001669      0.002793     -0.000057
     -3.47527     -2.10968     13.64276         0.000244      0.001496      0.000283
     -3.31494      8.99376      6.77900         0.000441      0.000333     -0.000010
     -5.29525      5.34179     13.63964        -0.001175     -0.001596      0.000335
      5.83591      1.54246      6.79195         0.000333      0.000806     -0.000320
      3.84916     -2.12870     13.67006         0.000985     -0.000255      0.001863
      4.02407      9.06832      6.75763        -0.000186     -0.000310     -0.000855
      2.02539      5.41704     13.62561        -0.000195      0.000073     -0.000191
      4.85525     -1.05828      2.12161        -0.000204      0.000215      0.000410
      2.84397     -4.63935      8.92820         0.000487      0.001539      0.000123
      3.05746      6.46435      2.09452        -0.000418      0.000841      0.000085
      1.09237      2.88107      8.99402         0.000880      0.000959      0.000937
     12.18650     -1.07037      2.10734        -0.000866     -0.000735     -0.000749
     10.19737     -4.75885      9.02499        -0.000711     -0.001703      0.001164
     10.38115      6.44124      2.11316        -0.000931     -0.000875      0.000539
      8.39371      2.76194      9.01831         0.000022     -0.002116      0.002981
     -1.33484      4.92031      4.76649         0.001862      0.003636     -0.001870
     -3.31554      1.29114     11.62865         0.000156      0.000389     -0.002159
     -3.06515     12.47413      4.76838         0.009538      0.006069      0.003009
     -5.10158      8.82637     11.61193        -0.000494      0.000116     -0.000945
      5.99021      4.93441      4.77887        -0.000519     -0.000951      0.001559
      4.02844      1.29139     11.64924        -0.000037      0.000891      0.000126
      8.00001     -2.49295      4.73181         0.002265     -0.001073     -0.001206
      2.21824      8.80181     11.64860        -0.000399      0.000768     -0.001323
      3.63783     -0.05310      4.27521        -0.001734     -0.000635     -0.000125
      1.74890     -3.95059     11.21758        -0.000206      0.000387      0.000610
      1.92172      7.26481      4.33399         0.000992      0.000077      0.000033
     -0.07375      3.64504     11.22411        -0.001161      0.000749      0.000655
     11.05625     -0.27112      4.34430         0.000578     -0.000640      0.000246
      9.03331     -3.89984     11.22347        -0.001777     -0.000735      0.000398
      9.24862      7.26711      4.33856        -0.000979      0.001151     -0.000209
      7.25093      3.60994     11.22423         0.000215     -0.001276      0.001336
     -0.17280      4.12318      2.54389         0.000308      0.000311     -0.000760
     -2.15674      0.49117      9.40944         0.001895     -0.000038     -0.000732
     -2.09755     11.59280      2.49739        -0.002182      0.000961      0.000182
     -3.96039      7.93671      9.42282         0.000504     -0.000911      0.000593
      7.11773      4.10848      2.55612        -0.001583     -0.000254      0.001192
      5.18696      0.46108      9.44095        -0.000571     -0.000376      0.000383
      5.43644     11.61330      2.51889         0.000330     -0.001612     -0.001192
      3.34209      8.00968      9.40304        -0.000239     -0.000203     -0.000690
      3.65454      3.90941      1.72919        -0.000886     -0.000100      0.000322
      1.57648      0.28931      8.73106         0.001648      0.000388      0.000075
      1.86048     11.40434      1.76419        -0.002215     -0.000116     -0.000623
     -0.16898      7.80631      8.61136        -0.000062      0.001629     -0.000337
     11.00265      3.87944      1.75816        -0.000195     -0.000131     -0.000250
      9.12978      0.23293      8.66256         0.000966     -0.001873     -0.001069
      9.19282     11.41252      1.73653        -0.000292      0.000403     -0.001230
      7.20630      7.73111      8.65137         0.002211     -0.002059     -0.000100
     -0.11180     -0.00738      5.12508        -0.000362      0.002615      0.000942
     -2.13830     -3.64809     11.95816        -0.000549      0.000295     -0.000965
     -1.94299      7.47887      5.10793         0.000227      0.003114     -0.000909
     -3.89680      3.84541     11.98836        -0.000216     -0.000305      0.001163
      7.19251     -0.03239      5.14755         0.000900     -0.000799      0.000850
      5.19456     -3.68672     12.02444        -0.000380      0.001083     -0.000283
      5.38658      7.49743      5.13067         0.001235     -0.001141      0.001085
      3.39975      3.85054     11.99523         0.000266      0.000574     -0.000264
      1.30474      4.54393      4.74309         0.001064      0.000680     -0.001339
     -0.67927      0.89962     11.60751         0.000520      0.000571      0.000332
     -0.45929     11.84787      4.59674         0.005968     -0.001775     -0.005888
     -2.47054      8.35808     11.62138        -0.001370      0.000198     -0.000551
      8.62814      4.53063      4.72678        -0.000387     -0.000436      0.000635
      6.66379      0.85934     11.62974        -0.001017     -0.001743      0.000567
      6.96890     11.99619      4.70338         0.002968     -0.002284     -0.002400
      4.84832      8.38960     11.59071        -0.001029      0.000097      0.000331
      2.22299     -0.66842      2.07300        -0.000799      0.000709     -0.001695
      0.20744     -4.36131      9.05354        -0.000798     -0.000082      0.000311
      0.42302      6.86293      2.14907        -0.000748      0.000763      0.000473
     -1.55174      3.23113      9.02704        -0.000197      0.000898      0.000587
      9.55343     -0.66577      2.15304        -0.000648     -0.000898     -0.000172
      7.57384     -4.29229      9.01292         0.000041     -0.000483     -0.000666
      7.74423      6.84683      2.16322        -0.000775     -0.001486     -0.000775
      5.75520      3.19934      9.04221         0.000106     -0.000893      0.000940
      1.15499      1.77962      6.60483        -0.000015      0.003016      0.001411
     -0.82219     -1.87087     13.42387        -0.000229      0.000149     -0.000004
     -0.67765      9.30106      6.53081        -0.000151      0.001554     -0.000046
     -2.63046      5.63014     13.46325        -0.000870      0.000912      0.000869
      8.49516      1.74280      6.59525         0.000277     -0.000853      0.000573
      6.50486     -1.89859     13.45283        -0.000932      0.000043      0.000550
      6.68163      9.26793      6.58879         0.000617      0.000400      0.000485
      4.68122      5.64418     13.43628        -0.000804      0.001471     -0.000353
      2.35979      2.15125      0.26050        -0.001287      0.000638     -0.000044
      0.41324     -1.51263      7.20429        -0.001266      0.002839      0.002330
      0.58454      9.61944      0.29879         0.000713     -0.002645     -0.000448
     -1.42352      5.96889      7.18617        -0.000522      0.003406     -0.001652
      9.70611      2.08475      0.32175        -0.000460     -0.000660      0.000464
      7.86038     -1.52196      7.18882         0.000248     -0.001713     -0.000584
      7.89349      9.62406      0.30613         0.000238     -0.000218     -0.000119
      5.91058      5.96080      7.19601         0.001750     -0.000871      0.000632
      3.84923     -1.56506      5.49484         0.001068     -0.001524     -0.001113
 -----------------------------------------------------------------------------------
    total drift:                                0.072100      0.053568      0.053159


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49960721 eV

  energy  without entropy=    -2093.49960721  energy(sigma->0) =    -2093.49960721

 d Force = 0.6297845E-05[ 0.458E-05, 0.802E-05]  d Energy = 0.5903948E-05 0.394E-06
 d Force =-0.9496739E-02[-0.950E-02,-0.950E-02]  d Ewald  =-0.9496861E-02 0.122E-06


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


    POTLOK:  cpu time      7.2256: real time      7.4393


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.553E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1345
 eigenvalue spectrum of G is  0.1345  0.1345


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


    WAVPRE:  cpu time      0.1893: real time      0.2153
    FEWALD:  cpu time      0.2353: real time      0.2361

 real space projection operators:
  total allocation   :      20738.94 KBytes
  max/ min on nodes  :       1243.71        469.49

    ORTHCH:  cpu time      3.4323: real time      3.4441
    POTLOK:  cpu time      6.6636: real time      6.7155
    EDDIAG:  cpu time    279.9211: real time    281.2732
    CHARGE:  cpu time      0.1732: real time      0.1740
 writing wavefunctions
     LOOP+:  cpu time   3482.4600: real time   3515.4684


--------------------------------------- Ionic step       27  -------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      4.6614: real time      4.6796
    SETDIJ:  cpu time      2.9452: real time      2.9567
    TRIAL :  cpu time    283.2452: real time    284.4628
    CORREC:  cpu time    284.7838: real time    285.9584
    CHARGE:  cpu time      0.1847: real time      0.1855
    --------------------------------------------
      LOOP:  cpu time    575.8329: real time    578.2557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9415779E-03  (-0.7802896E-03)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299097 magnetization       2.8715271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.72886609
  -Hartree energ DENC   =    -27092.46722284
  -exchange      EXHF   =      4808.53129657
  -V(xc)+E(xc)   XCENC  =      1971.02082686
  PAW double counting   =    319221.38837190  -318343.77602357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.24476678
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49866485 eV

  energy without entropy =    -2093.49866485  energy(sigma->0) =    -2093.49866485
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1830: real time      0.1839
    SETDIJ:  cpu time      2.6876: real time      2.6963
    TRIAL :  cpu time    283.2722: real time    284.5386
    CORREC:  cpu time    284.4356: real time    285.6365
    CHARGE:  cpu time      0.1708: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time    570.7503: real time    573.2387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7802387E-03  (-0.1514461E-03)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299429 magnetization       2.8715398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.72886609
  -Hartree energ DENC   =    -27092.49609995
  -exchange      EXHF   =      4808.53145512
  -V(xc)+E(xc)   XCENC  =      1971.02104225
  PAW double counting   =    319223.14148610  -318345.52866857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21751305
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49944509 eV

  energy without entropy =    -2093.49944509  energy(sigma->0) =    -2093.49944509
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1832: real time      0.1840
    SETDIJ:  cpu time      2.6838: real time      2.6928
    TRIAL :  cpu time    283.4449: real time    284.7092
    CORREC:  cpu time    284.6788: real time    285.8848
    CHARGE:  cpu time      0.1708: real time      0.1716
    --------------------------------------------
      LOOP:  cpu time    571.1626: real time    573.6513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1514448E-03  (-0.2935563E-04)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299594 magnetization       2.8715380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.72886609
  -Hartree energ DENC   =    -27092.49073750
  -exchange      EXHF   =      4808.53152890
  -V(xc)+E(xc)   XCENC  =      1971.02099021
  PAW double counting   =    319223.20895256  -318345.59646435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22271935
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49959653 eV

  energy without entropy =    -2093.49959653  energy(sigma->0) =    -2093.49959653
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1828: real time      0.1836
    SETDIJ:  cpu time      2.6864: real time      2.6948
    TRIAL :  cpu time    284.7704: real time    286.3656
    CORREC:  cpu time    358.1827: real time    370.5537
    CHARGE:  cpu time      1.3227: real time      1.3281
    --------------------------------------------
      LOOP:  cpu time    647.1462: real time    661.1334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2934989E-04  (-0.7185325E-05)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299675 magnetization       2.8715365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.72886609
  -Hartree energ DENC   =    -27092.48361719
  -exchange      EXHF   =      4808.53146040
  -V(xc)+E(xc)   XCENC  =      1971.02090481
  PAW double counting   =    319222.83096208  -318345.21840062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22978837
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49962588 eV

  energy without entropy =    -2093.49962588  energy(sigma->0) =    -2093.49962588
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2377: real time      0.2386
    SETDIJ:  cpu time      2.6873: real time      2.6953
    TRIAL :  cpu time    281.2339: real time    282.4690
    CORREC:  cpu time    287.9885: real time    291.0152
    CHARGE:  cpu time      0.1698: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time    572.3689: real time    576.6418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7184699E-05  (-0.2162332E-05)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299710 magnetization       2.8715364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.72886609
  -Hartree energ DENC   =    -27092.48615615
  -exchange      EXHF   =      4808.53175216
  -V(xc)+E(xc)   XCENC  =      1971.02102257
  PAW double counting   =    319222.71977120  -318345.10714189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22773396
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49963307 eV

  energy without entropy =    -2093.49963307  energy(sigma->0) =    -2093.49963307
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1831: real time      0.1839
    SETDIJ:  cpu time      2.6831: real time      2.6917
    TRIAL :  cpu time    355.9864: real time    364.0581
    CORREC:  cpu time    304.6440: real time    308.1477
    CHARGE:  cpu time      0.1708: real time      0.1715
    --------------------------------------------
      LOOP:  cpu time    663.6684: real time    675.2627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2162999E-05  (-0.6788101E-06)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299705 magnetization       2.8715355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.72886609
  -Hartree energ DENC   =    -27092.48810243
  -exchange      EXHF   =      4808.53184000
  -V(xc)+E(xc)   XCENC  =      1971.02106123
  PAW double counting   =    319222.85037757  -318345.23779057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22587403
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49963523 eV

  energy without entropy =    -2093.49963523  energy(sigma->0) =    -2093.49963523
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1828: real time      0.1837
    SETDIJ:  cpu time      2.6869: real time      2.6950
    TRIAL :  cpu time    282.4171: real time    283.6105
    CORREC:  cpu time    286.6307: real time    289.2494
    EDDIAG:  cpu time    339.4432: real time    347.9763
    CHARGE:  cpu time      1.4233: real time      1.4290
    --------------------------------------------
      LOOP:  cpu time    912.7852: real time    925.1537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6785685E-06  (-0.2640801E-06)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299686 magnetization       2.8715358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.72886609
  -Hartree energ DENC   =    -27092.48745359
  -exchange      EXHF   =      4808.53173575
  -V(xc)+E(xc)   XCENC  =      1971.02102529
  PAW double counting   =    319223.02021353  -318345.40764392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22639574
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49963591 eV

  energy without entropy =    -2093.49963591  energy(sigma->0) =    -2093.49963591
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9715


 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  -5.0353       2  -5.2479       3  -4.6994       4  -5.3183       5  -5.3598
       6  -5.3618       7  -5.2083       8  -5.3655       9  -5.3319      10  -5.2382
      11  -5.2823      12  -5.3389      13  -5.3473      14  -4.7278      15  -5.3489
      16  -5.3455      17 -70.7507      18 -70.8655      19 -70.9338      20 -70.8037
      21 -70.8999      22 -70.9073      23 -70.9035      24 -70.9337      25 -70.9011
      26 -70.7002      27 -70.8045      28 -70.9158      29 -70.8037      30 -70.9161
      31 -70.8561      32 -82.1250      33 -82.0206      34 -82.0562      35 -82.0579
      36 -82.1776      37 -82.1282      38 -82.1177      39 -82.0804      40 -81.8725
      41 -82.1349      42 -82.1104      43 -82.1398      44 -81.3994      45 -82.1358
      46 -82.1307      47 -82.1698      48 -81.9128      49 -81.4327      50 -82.1041
      51 -82.1246      52 -82.1558      53 -81.9501      54 -82.1445      55 -82.1406
      56 -82.0485      57 -82.1685      58 -81.9816      59 -82.0957      60 -82.0047
      61 -82.1179      62 -82.0707      63 -82.1625      64 -81.1452      65 -81.6026
      66 -81.7554      67 -81.8030      68 -81.7868      69 -81.7443      70 -81.8291
      71 -81.8025      72 -81.7676      73 -81.7887      74 -81.0912      75 -81.8099
      76 -81.7897      77 -81.7670      78 -81.6455      79 -81.7984      80 -63.3482
      81 -63.5724      82 -63.5664      83 -63.5841      84 -62.2069      85 -63.5665
      86 -63.5315      87 -63.5936      88 -63.5810      89 -63.4623      90 -63.5325
      91 -63.4118      92 -63.5941      93 -63.5645      94 -63.4964      95 -63.4998
      96 -64.0254      97 -64.0631      98 -64.3402      99 -64.3936     100 -64.3951
     101 -64.3111     102 -64.4090     103 -64.4178     104 -64.3403     105 -64.3994
     106 -64.0838     107 -64.3975     108 -64.3281     109 -64.3558     110 -64.3136
     111 -64.4157     112 -63.3671     113 -62.2040     114 -63.4778     115 -63.4516
     116 -63.4986     117 -63.3843     118 -63.4748     119 -63.4996     120 -63.4367
     121 -63.5149     122 -63.3744     123 -63.3871     124 -63.3405     125 -63.4610
     126 -63.3623     127 -63.4973     128 -64.0164     129 -64.1515     130 -64.2685
     131 -64.2321     132 -64.2625     133 -64.2229     134 -64.3155     135 -64.2905
     136 -64.2709     137 -64.2843     138 -63.9275     139 -64.3075     140 -64.2649
     141 -64.2898     142 -63.9232     143 -64.2734     144 -62.0236     145 -63.0987
     146 -63.1730     147 -63.2918     148 -63.2294     149 -63.2196     150 -63.2666
     151 -63.2717     152 -63.2586     153 -63.2432     154 -62.9256     155 -63.2511
     156 -63.2471     157 -63.1585     158 -63.1978     159 -63.2187     160 -64.2102
     161 -64.0132     162 -64.2068     163 -64.2033     164 -64.3112     165 -64.2268
     166 -64.2643     167 -64.2692     168 -64.1221     169 -64.2962     170 -64.1962
     171 -64.2774     172 -63.9666     173 -64.2502     174 -64.2481     175 -64.3194
     176 -63.1970     177 -63.2537     178 -61.9107     179 -63.2650     180 -63.2451
     181 -63.2458     182 -63.1398     183 -63.2506     184 -62.9651     185 -63.1407
     186 -63.2340     187 -63.2658     188 -63.2248     189 -63.1556     190 -63.2623
     191 -63.2047     192 -64.2571     193 -64.3886     194 -64.1950     195 -64.3260
     196 -64.3084     197 -64.3670     198 -64.2933     199 -64.3719     200 -64.3097
     201 -64.0538     202 -64.3628     203 -64.3392     204 -64.3557     205 -63.9972
     206 -64.3783     207 -64.3641     208 -36.5504



 E-fermi :   2.3201     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2951615058

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7819      1.00000
      3     -23.7385      1.00000
      4     -23.6808      1.00000
      5     -23.6705      1.00000
      6     -23.6446      1.00000
      7     -23.5527      1.00000
      8     -23.5018      1.00000
      9     -23.4012      1.00000
     10     -23.3692      1.00000
     11     -23.3399      1.00000
     12     -23.3124      1.00000
     13     -23.2932      1.00000
     14     -23.2601      1.00000
     15     -23.2324      1.00000
     16     -23.2149      1.00000
     17     -23.1047      1.00000
     18     -23.0721      1.00000
     19     -23.0506      1.00000
     20     -23.0370      1.00000
     21     -23.0276      1.00000
     22     -23.0090      1.00000
     23     -23.0005      1.00000
     24     -22.9741      1.00000
     25     -22.9214      1.00000
     26     -22.8886      1.00000
     27     -22.8766      1.00000
     28     -22.8698      1.00000
     29     -22.6589      1.00000
     30     -22.6076      1.00000
     31     -22.5791      1.00000
     32     -22.5183      1.00000
     33     -22.4801      1.00000
     34     -22.4268      1.00000
     35     -22.4089      1.00000
     36     -22.3731      1.00000
     37     -22.3615      1.00000
     38     -22.3302      1.00000
     39     -22.3055      1.00000
     40     -22.2953      1.00000
     41     -22.2834      1.00000
     42     -22.2716      1.00000
     43     -22.2315      1.00000
     44     -22.1954      1.00000
     45     -21.9340      1.00000
     46     -21.9297      1.00000
     47     -21.9292      1.00000
     48     -21.9190      1.00000
     49     -21.9132      1.00000
     50     -21.9112      1.00000
     51     -21.8968      1.00000
     52     -21.8949      1.00000
     53     -21.8931      1.00000
     54     -21.8928      1.00000
     55     -21.8729      1.00000
     56     -21.8704      1.00000
     57     -21.8511      1.00000
     58     -21.8171      1.00000
     59     -21.7749      1.00000
     60     -21.7590      1.00000
     61     -21.7389      1.00000
     62     -21.7260      1.00000
     63     -21.7074      1.00000
     64     -21.6905      1.00000
     65     -21.6298      1.00000
     66     -21.5862      1.00000
     67     -21.5684      1.00000
     68     -21.5600      1.00000
     69     -21.5441      1.00000
     70     -21.4863      1.00000
     71     -21.4711      1.00000
     72     -21.4647      1.00000
     73     -21.4549      1.00000
     74     -21.4422      1.00000
     75     -21.4310      1.00000
     76     -21.4106      1.00000
     77     -21.3843      1.00000
     78     -21.3698      1.00000
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    671      10.5194      0.00000
    672      10.5358      0.00000
    673      10.5442      0.00000
    674      10.5715      0.00000
    675      10.5900      0.00000
    676      10.6078      0.00000
    677      10.6232      0.00000
    678      10.6295      0.00000
    679      10.6671      0.00000
    680      10.6858      0.00000
 Fermi energy:         2.3200593755

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7818      1.00000
      3     -23.7384      1.00000
      4     -23.6805      1.00000
      5     -23.6705      1.00000
      6     -23.6445      1.00000
      7     -23.5522      1.00000
      8     -23.5010      1.00000
      9     -23.4012      1.00000
     10     -23.3691      1.00000
     11     -23.3398      1.00000
     12     -23.3122      1.00000
     13     -23.2928      1.00000
     14     -23.2598      1.00000
     15     -23.2319      1.00000
     16     -23.2136      1.00000
     17     -23.1047      1.00000
     18     -23.0721      1.00000
     19     -23.0506      1.00000
     20     -23.0369      1.00000
     21     -23.0274      1.00000
     22     -23.0079      1.00000
     23     -23.0003      1.00000
     24     -22.9739      1.00000
     25     -22.9202      1.00000
     26     -22.8875      1.00000
     27     -22.8746      1.00000
     28     -22.8673      1.00000
     29     -22.6588      1.00000
     30     -22.6070      1.00000
     31     -22.5789      1.00000
     32     -22.5173      1.00000
     33     -22.4800      1.00000
     34     -22.4266      1.00000
     35     -22.4089      1.00000
     36     -22.3731      1.00000
     37     -22.3614      1.00000
     38     -22.3295      1.00000
     39     -22.3048      1.00000
     40     -22.2943      1.00000
     41     -22.2812      1.00000
     42     -22.2702      1.00000
     43     -22.2298      1.00000
     44     -22.1930      1.00000
     45     -21.9340      1.00000
     46     -21.9297      1.00000
     47     -21.9292      1.00000
     48     -21.9190      1.00000
     49     -21.9132      1.00000
     50     -21.9112      1.00000
     51     -21.8968      1.00000
     52     -21.8949      1.00000
     53     -21.8931      1.00000
     54     -21.8928      1.00000
     55     -21.8729      1.00000
     56     -21.8704      1.00000
     57     -21.8511      1.00000
     58     -21.8170      1.00000
     59     -21.7745      1.00000
     60     -21.7582      1.00000
     61     -21.7381      1.00000
     62     -21.7250      1.00000
     63     -21.7063      1.00000
     64     -21.6898      1.00000
     65     -21.6286      1.00000
     66     -21.5860      1.00000
     67     -21.5683      1.00000
     68     -21.5599      1.00000
     69     -21.5439      1.00000
     70     -21.4861      1.00000
     71     -21.4710      1.00000
     72     -21.4646      1.00000
     73     -21.4548      1.00000
     74     -21.4421      1.00000
     75     -21.4310      1.00000
     76     -21.4105      1.00000
     77     -21.3842      1.00000
     78     -21.3695      1.00000
     79     -21.3494      1.00000
     80     -21.3057      1.00000
     81     -21.2553      1.00000
     82     -21.2170      1.00000
     83     -21.1928      1.00000
     84     -21.1628      1.00000
     85     -21.1426      1.00000
     86     -21.1387      1.00000
     87     -21.1302      1.00000
     88     -21.1083      1.00000
     89     -21.1043      1.00000
     90     -21.0943      1.00000
     91     -21.0873      1.00000
     92     -21.0765      1.00000
     93     -21.0705      1.00000
     94     -21.0577      1.00000
     95     -21.0491      1.00000
     96     -21.0449      1.00000
     97     -21.0376      1.00000
     98     -21.0261      1.00000
     99     -21.0202      1.00000
    100     -21.0159      1.00000
    101     -21.0075      1.00000
    102     -20.9859      1.00000
    103     -20.9817      1.00000
    104     -20.9799      1.00000
    105     -20.9608      1.00000
    106     -20.9531      1.00000
    107     -20.9345      1.00000
    108     -20.9081      1.00000
    109     -20.8531      1.00000
    110     -20.8475      1.00000
    111     -20.8192      1.00000
    112     -20.8178      1.00000
    113     -20.8034      1.00000
    114     -20.7990      1.00000
    115     -20.7879      1.00000
    116     -20.7371      1.00000
    117     -20.6864      1.00000
    118     -20.6741      1.00000
    119     -20.6432      1.00000
    120     -20.6333      1.00000
    121     -20.6207      1.00000
    122     -20.6194      1.00000
    123     -20.6153      1.00000
    124     -20.5988      1.00000
    125     -19.9011      1.00000
    126     -19.7872      1.00000
    127     -19.6177      1.00000
    128     -19.4657      1.00000
    129     -13.6474      1.00000
    130     -13.6409      1.00000
    131     -13.6380      1.00000
    132     -13.6265      1.00000
    133     -13.6234      1.00000
    134     -13.6222      1.00000
    135     -13.6201      1.00000
    136     -13.6169      1.00000
    137     -13.6130      1.00000
    138     -13.6116      1.00000
    139     -13.6091      1.00000
    140     -13.6030      1.00000
    141     -13.6000      1.00000
    142     -13.5982      1.00000
    143     -13.5927      1.00000
    144     -13.5904      1.00000
    145     -13.5807      1.00000
    146     -13.5747      1.00000
    147     -13.5716      1.00000
    148     -13.5683      1.00000
    149     -13.5652      1.00000
    150     -13.5642      1.00000
    151     -13.5540      1.00000
    152     -13.5499      1.00000
    153     -13.5488      1.00000
    154     -13.5425      1.00000
    155     -13.5354      1.00000
    156     -13.5347      1.00000
    157     -13.5295      1.00000
    158     -13.5279      1.00000
    159     -13.5203      1.00000
    160     -13.4995      1.00000
    161     -13.4958      1.00000
    162     -13.4872      1.00000
    163     -13.4833      1.00000
    164     -13.4655      1.00000
    165     -13.4627      1.00000
    166     -13.4433      1.00000
    167     -13.4140      1.00000
    168     -13.3303      1.00000
    169     -13.3118      1.00000
    170     -13.2180      1.00000
    171     -13.0360      1.00000
    172     -13.0097      1.00000
    173     -12.9885      1.00000
    174     -12.9850      1.00000
    175     -12.9508      1.00000
    176     -12.9041      1.00000
    177     -11.5978      1.00000
    178     -11.4485      1.00000
    179     -11.4218      1.00000
    180     -11.3069      1.00000
    181     -11.0277      1.00000
    182     -10.9167      1.00000
    183     -10.8881      1.00000
    184     -10.8248      1.00000
    185     -10.7845      1.00000
    186     -10.7785      1.00000
    187     -10.7242      1.00000
    188     -10.6885      1.00000
    189     -10.6168      1.00000
    190     -10.5916      1.00000
    191     -10.5781      1.00000
    192     -10.4495      1.00000
    193     -10.2025      1.00000
    194     -10.1351      1.00000
    195     -10.0952      1.00000
    196     -10.0678      1.00000
    197     -10.0078      1.00000
    198      -9.9831      1.00000
    199      -9.9516      1.00000
    200      -9.8976      1.00000
    201      -9.8647      1.00000
    202      -9.8276      1.00000
    203      -9.7734      1.00000
    204      -9.7149      1.00000
    205      -9.2600      1.00000
    206      -9.0896      1.00000
    207      -8.9769      1.00000
    208      -8.9731      1.00000
    209      -8.9412      1.00000
    210      -8.9049      1.00000
    211      -8.8719      1.00000
    212      -8.8330      1.00000
    213      -8.8014      1.00000
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    215      -8.7203      1.00000
    216      -8.6658      1.00000
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    218      -8.4856      1.00000
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    220      -8.3886      1.00000
    221      -8.2236      1.00000
    222      -8.1658      1.00000
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    224      -8.0660      1.00000
    225      -8.0391      1.00000
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    570       7.3579      0.00000
    571       7.3927      0.00000
    572       7.4706      0.00000
    573       7.5342      0.00000
    574       7.5755      0.00000
    575       7.9026      0.00000
    576       8.2544      0.00000
    577       8.2660      0.00000
    578       8.3161      0.00000
    579       8.3297      0.00000
    580       8.3459      0.00000
    581       8.3792      0.00000
    582       8.4285      0.00000
    583       8.4463      0.00000
    584       8.5013      0.00000
    585       8.5135      0.00000
    586       8.5400      0.00000
    587       8.6088      0.00000
    588       8.6543      0.00000
    589       8.7300      0.00000
    590       8.7411      0.00000
    591       8.7562      0.00000
    592       8.7801      0.00000
    593       8.8475      0.00000
    594       8.8898      0.00000
    595       8.9268      0.00000
    596       8.9633      0.00000
    597       8.9930      0.00000
    598       9.0566      0.00000
    599       9.0671      0.00000
    600       9.1302      0.00000
    601       9.1594      0.00000
    602       9.1701      0.00000
    603       9.2011      0.00000
    604       9.2304      0.00000
    605       9.2419      0.00000
    606       9.2532      0.00000
    607       9.2710      0.00000
    608       9.2888      0.00000
    609       9.2973      0.00000
    610       9.3306      0.00000
    611       9.3423      0.00000
    612       9.3583      0.00000
    613       9.3915      0.00000
    614       9.4141      0.00000
    615       9.4230      0.00000
    616       9.4373      0.00000
    617       9.4652      0.00000
    618       9.4791      0.00000
    619       9.4963      0.00000
    620       9.5134      0.00000
    621       9.5608      0.00000
    622       9.5879      0.00000
    623       9.6155      0.00000
    624       9.6294      0.00000
    625       9.6510      0.00000
    626       9.6686      0.00000
    627       9.6756      0.00000
    628       9.6993      0.00000
    629       9.7141      0.00000
    630       9.7369      0.00000
    631       9.7407      0.00000
    632       9.7516      0.00000
    633       9.7642      0.00000
    634       9.7788      0.00000
    635       9.7869      0.00000
    636       9.8037      0.00000
    637       9.8437      0.00000
    638       9.8682      0.00000
    639       9.8809      0.00000
    640       9.9043      0.00000
    641       9.9105      0.00000
    642       9.9482      0.00000
    643       9.9585      0.00000
    644       9.9877      0.00000
    645      10.0194      0.00000
    646      10.0366      0.00000
    647      10.0746      0.00000
    648      10.0810      0.00000
    649      10.1171      0.00000
    650      10.1544      0.00000
    651      10.1774      0.00000
    652      10.1867      0.00000
    653      10.1954      0.00000
    654      10.2070      0.00000
    655      10.2298      0.00000
    656      10.2571      0.00000
    657      10.2923      0.00000
    658      10.2996      0.00000
    659      10.3090      0.00000
    660      10.3166      0.00000
    661      10.3315      0.00000
    662      10.3557      0.00000
    663      10.3757      0.00000
    664      10.3859      0.00000
    665      10.4225      0.00000
    666      10.4536      0.00000
    667      10.4622      0.00000
    668      10.4803      0.00000
    669      10.5124      0.00000
    670      10.5170      0.00000
    671      10.5414      0.00000
    672      10.5459      0.00000
    673      10.5683      0.00000
    674      10.5815      0.00000
    675      10.6022      0.00000
    676      10.6201      0.00000
    677      10.6261      0.00000
    678      10.6570      0.00000
    679      10.6863      0.00000
    680      10.7029      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.118  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.080
  0.182   2.593  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.118  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.080  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.055   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.028   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.689
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.208
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.731   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.701   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.263
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.305
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.750   0.000   5.306
  138        1.555   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.287
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.294
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001  -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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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        0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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  -0.000   0.000  -0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.632   3.834

    FORLOC:  cpu time      0.0418: real time      0.0420
    FORHF :  cpu time    515.5361: real time    517.6322
    FORNL :  cpu time      0.8218: real time      0.8254
    STRESS:  cpu time      2.4683: real time      2.4791
    FORCOR:  cpu time      0.1947: real time      0.1954
    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  -14574.63806-13305.52335-14593.22940   298.12382  -194.61558   907.24387
  Hartree  8665.84277  9790.19455  8636.44943   186.46652  -162.94834   714.09000
  E(xc)   -3265.50808 -3261.20215 -3264.09506    -1.15408    -0.13395     0.29096
  Local   -9926.88057-12300.93534 -9853.32319  -483.54832   363.78755 -1617.93520
  n-local  -524.24816  -580.49185  -546.46833    15.00182     1.00581    -2.26195
  augment   648.52107   655.88046   648.78087    -3.30108     0.34995    -1.09391
  Kinetic 19640.39945 19656.60896 19643.74574    -6.89487     3.34766    -1.88779
  Fock    -3097.00189 -3093.44284 -3094.36865    -1.13812    -1.44508     1.21467
  -------------------------------------------------------------------------------------
  Total     -36.29310   -41.69117   -25.28821     3.55569     9.34803    -0.33934
  in kB     -19.18601   -22.03965   -13.36838     1.87968     4.94175    -0.17939
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.114E+01 -.446E+02 0.292E+02   -.141E+01 0.429E+02 -.289E+02   0.204E+00 0.123E+01 -.210E+00
   -.366E+01 -.747E+01 0.956E+01   0.329E+01 0.705E+01 -.950E+01   0.272E+00 0.312E+00 -.447E-01
   -.295E+02 0.478E+02 0.330E+02   0.282E+02 -.463E+02 -.323E+02   0.956E+00 -.116E+01 -.504E+00
   0.114E+01 -.113E+02 0.298E+02   -.143E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.797E+01 -.749E+01 0.341E+02   -.818E+01 0.720E+01 -.335E+02   0.159E+00 0.218E+00 -.433E+00
   0.966E+01 -.277E+01 0.210E+02   -.996E+01 0.246E+01 -.206E+02   0.221E+00 0.232E+00 -.292E+00
   0.186E+02 0.323E+01 0.225E+02   -.188E+02 -.327E+01 -.221E+02   0.145E+00 0.290E-01 -.301E+00
   0.833E+01 -.710E+01 0.298E+02   -.861E+01 0.681E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.684E+01 -.485E+01 -.216E+02   -.635E+01 0.487E+01 0.212E+02   -.364E+00 -.895E-02 0.306E+00
   0.802E+01 0.114E+02 -.311E+02   -.763E+01 -.111E+02 0.304E+02   -.287E+00 -.209E+00 0.527E+00
   -.834E+01 0.210E+02 -.187E+02   0.853E+01 -.204E+02 0.184E+02   -.134E+00 -.439E+00 0.249E+00
   -.428E+00 0.676E+01 -.274E+02   0.776E+00 -.645E+01 0.268E+02   -.257E+00 -.228E+00 0.431E+00
   -.187E+02 -.692E+01 -.168E+02   0.188E+02 0.703E+01 0.166E+02   -.754E-01 -.781E-01 0.176E+00
   -.249E+02 0.204E+02 -.788E+02   0.244E+02 -.197E+02 0.768E+02   0.371E+00 -.556E+00 0.151E+01
   -.267E+01 0.120E+02 -.280E+02   0.296E+01 -.116E+02 0.276E+02   -.216E+00 -.302E+00 0.317E+00
   -.814E+01 -.267E+01 -.252E+02   0.838E+01 0.283E+01 0.246E+02   -.180E+00 -.116E+00 0.421E+00
   -.181E+02 -.747E+00 -.588E+01   0.170E+02 0.108E+01 0.513E+01   0.124E+01 -.343E+00 0.778E+00
   -.135E+02 -.773E+01 -.590E+01   0.128E+02 0.705E+01 0.485E+01   0.721E+00 0.744E+00 0.110E+01
   -.127E+02 -.769E+01 -.674E+01   0.119E+02 0.694E+01 0.605E+01   0.853E+00 0.822E+00 0.717E+00
   -.765E+01 -.883E+01 -.391E+01   0.761E+01 0.796E+01 0.339E+01   0.370E-01 0.939E+00 0.538E+00
   -.984E+01 -.682E+01 -.851E+01   0.920E+01 0.628E+01 0.755E+01   0.677E+00 0.596E+00 0.100E+01
   -.102E+02 -.561E+01 -.410E+01   0.943E+01 0.488E+01 0.333E+01   0.765E+00 0.795E+00 0.806E+00
   -.120E+02 -.586E+01 -.430E+01   0.112E+02 0.519E+01 0.362E+01   0.864E+00 0.722E+00 0.704E+00
   0.128E+02 0.841E+01 0.577E+01   -.120E+02 -.768E+01 -.486E+01   -.788E+00 -.792E+00 -.953E+00
   0.128E+02 0.478E+01 0.638E+01   -.120E+02 -.419E+01 -.568E+01   -.822E+00 -.646E+00 -.726E+00
   0.121E+02 0.451E+01 0.621E+01   -.113E+02 -.402E+01 -.536E+01   -.865E+00 -.531E+00 -.872E+00
   0.128E+02 0.924E+01 0.547E+01   -.119E+02 -.839E+01 -.476E+01   -.871E+00 -.920E+00 -.741E+00
   0.121E+02 0.836E+01 0.357E+01   -.113E+02 -.769E+01 -.292E+01   -.915E+00 -.728E+00 -.665E+00
   0.105E+02 0.279E+01 0.437E+01   -.970E+01 -.222E+01 -.365E+01   -.861E+00 -.621E+00 -.750E+00
   0.142E+02 0.633E+01 0.656E+01   -.132E+02 -.569E+01 -.576E+01   -.992E+00 -.697E+00 -.834E+00
   0.130E+02 0.766E+01 0.336E+01   -.122E+02 -.712E+01 -.278E+01   -.870E+00 -.582E+00 -.607E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.142E+02 0.204E+02   -.200E+01 0.154E+00 0.140E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.202E+01 0.230E+00 0.301E+00
   -.223E+02 -.123E+02 -.143E+02   0.241E+02 0.127E+02 0.143E+02   -.170E+01 -.446E+00 0.448E-01
   -.218E+02 -.800E+01 -.231E+02   0.241E+02 0.818E+01 0.225E+02   -.228E+01 -.173E+00 0.603E+00
   -.189E+02 -.996E+01 -.184E+02   0.210E+02 0.102E+02 0.176E+02   -.206E+01 -.235E+00 0.733E+00
   -.152E+02 -.139E+02 -.161E+02   0.173E+02 0.141E+02 0.155E+02   -.211E+01 -.183E+00 0.613E+00
   -.171E+02 -.137E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.440E+00 0.555E+00
   -.156E+02 -.109E+02 -.169E+02   0.178E+02 0.113E+02 0.162E+02   -.216E+01 -.376E+00 0.610E+00
   0.193E+02 0.908E+01 0.202E+02   -.214E+02 -.986E+01 -.196E+02   0.210E+01 0.770E+00 -.585E+00
   0.222E+02 0.125E+02 0.196E+02   -.242E+02 -.128E+02 -.184E+02   0.189E+01 0.258E+00 -.115E+01
   0.173E+02 0.153E+02 0.197E+02   -.194E+02 -.152E+02 -.192E+02   0.203E+01 -.477E-01 -.448E+00
   0.200E+02 0.132E+02 0.172E+02   -.220E+02 -.135E+02 -.168E+02   0.192E+01 0.268E+00 -.416E+00
   0.399E+00 0.388E+01 0.216E+02   -.637E+01 -.673E+01 -.200E+02   0.588E+01 0.283E+01 -.159E+01
   0.192E+02 0.103E+02 0.167E+02   -.212E+02 -.106E+02 -.163E+02   0.201E+01 0.283E+00 -.484E+00
   0.207E+02 0.120E+02 0.202E+02   -.229E+02 -.123E+02 -.196E+02   0.217E+01 0.267E+00 -.616E+00
   0.184E+02 0.120E+02 0.172E+02   -.205E+02 -.124E+02 -.166E+02   0.205E+01 0.337E+00 -.594E+00
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   -.767E+02 -.335E+02 0.716E+02   0.907E+02 0.403E+02 -.856E+02   -.113E+02 -.550E+01 0.113E+02
   -.752E+02 -.495E+02 0.768E+02   0.892E+02 0.563E+02 -.898E+02   -.113E+02 -.544E+01 0.106E+02
   -.728E+02 -.502E+02 0.761E+02   0.858E+02 0.563E+02 -.898E+02   -.106E+02 -.488E+01 0.111E+02
   -.746E+02 -.436E+02 0.759E+02   0.884E+02 0.501E+02 -.898E+02   -.112E+02 -.526E+01 0.113E+02
   -.713E+02 -.438E+02 0.743E+02   0.852E+02 0.502E+02 -.878E+02   -.112E+02 -.520E+01 0.110E+02
   -.717E+02 -.504E+02 0.771E+02   0.855E+02 0.573E+02 -.904E+02   -.111E+02 -.558E+01 0.107E+02
   0.777E+02 0.438E+02 -.762E+02   -.915E+02 -.497E+02 0.905E+02   0.112E+02 0.479E+01 -.115E+02
   0.757E+02 0.463E+02 -.647E+02   -.881E+02 -.522E+02 0.773E+02   0.100E+02 0.473E+01 -.102E+02
   0.716E+02 0.533E+02 -.729E+02   -.852E+02 -.602E+02 0.863E+02   0.110E+02 0.557E+01 -.109E+02
   0.692E+02 0.503E+02 -.726E+02   -.828E+02 -.575E+02 0.861E+02   0.110E+02 0.585E+01 -.109E+02
   0.767E+02 0.459E+02 -.770E+02   -.907E+02 -.528E+02 0.908E+02   0.113E+02 0.555E+01 -.111E+02
   0.611E+02 0.403E+02 -.770E+02   -.760E+02 -.458E+02 0.886E+02   0.121E+02 0.446E+01 -.937E+01
   0.755E+02 0.502E+02 -.744E+02   -.893E+02 -.568E+02 0.881E+02   0.112E+02 0.530E+01 -.111E+02
   0.767E+02 0.475E+02 -.738E+02   -.907E+02 -.542E+02 0.873E+02   0.113E+02 0.542E+01 -.109E+02
   -.189E+02 -.277E+02 -.579E+01   0.187E+02 0.269E+02 0.531E+01   0.215E+00 0.570E+00 0.471E+00
 -----------------------------------------------------------------------------------------------
   0.388E+01 -.864E+00 0.101E+02   -.664E-12 0.711E-14 0.736E-12   -.381E+01 0.106E+01 -.923E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58278      2.55430      4.98845        -0.000315     -0.000849      0.000146
      1.61235     -1.00612     11.86013        -0.000694      0.000202      0.000658
      1.73604     10.31015      4.94698         0.002621     -0.001931     -0.001033
     -0.18984      6.50414     11.88844        -0.001402      0.000159      0.000640
     10.92712      2.63243      4.98476        -0.000146     -0.000488      0.000193
      8.94428     -1.00840     11.83919        -0.000427     -0.001183     -0.000400
      9.20579     10.17905      4.97524         0.000365     -0.001374      0.000395
      7.14907      6.51005     11.84879        -0.000376     -0.000350     -0.000225
     -0.00755      1.19877      1.91453        -0.000909      0.000347     -0.000127
     -1.96813     -2.42355      8.76363         0.002429      0.000857     -0.000701
     -1.87039      8.75795      1.90687        -0.000298      0.000384      0.000466
     -3.84778      5.09354      8.78192         0.000916      0.000534     -0.000781
      7.17881      1.16947      1.96828        -0.001240     -0.001062      0.001124
      5.27064     -2.36923      8.64962         0.000082     -0.000137     -0.000587
      5.45766      8.74571      1.91060        -0.000220     -0.000514     -0.000601
      3.45504      5.07101      8.77205        -0.000313      0.000076      0.000181
      1.86707     -5.26427     12.33410        -0.000562      0.000283      0.000523
      2.02817      5.95124      5.47547         0.000153      0.000217      0.000053
      0.05136      2.30342     12.33810        -0.000622      0.000988      0.000952
     11.23466     -1.60959      5.45938         0.001408     -0.001850     -0.000821
      9.16852     -5.24028     12.33146        -0.000305      0.000033      0.001961
      9.35894      5.93340      5.45950        -0.000193      0.000326     -0.001205
      7.38201      2.27871     12.34616         0.000356     -0.002162      0.001219
     -0.29618      5.45276      1.41833        -0.002151      0.000137      0.000295
     -2.27664      1.82523      8.29040        -0.000596      0.000980     -0.000183
     -2.12431     12.94579      1.40320        -0.001582      0.000315     -0.000142
     -4.09703      9.27211      8.30437        -0.000325     -0.000870      0.000082
      7.01343      5.44041      1.43068        -0.000578     -0.000940      0.000371
      5.03289      1.78088      8.31365        -0.000108     -0.000235     -0.000060
      5.23223     12.95840      1.42117        -0.000572     -0.000944     -0.000365
      3.21781      9.34838      8.27694         0.000460      0.001682      0.000903
      3.82506      5.41358      1.15006        -0.001031      0.000445      0.001205
      1.82407      1.75908      8.09150        -0.002700      0.002480     -0.005432
      2.01766     12.91808      1.19299        -0.002156      0.001338      0.000204
      0.00754      9.31395      8.00949        -0.006184      0.000629     -0.006689
     11.15733      5.38924      1.17264        -0.000416     -0.000410      0.000777
      9.19586      1.74239      8.06447         0.009734     -0.000719     -0.003108
      9.34779     12.92165      1.15114        -0.001946     -0.001045     -0.001343
      7.36322      9.24148      8.06486         0.001050      0.000837     -0.000630
     -0.23053     -1.52142      5.71437        -0.001539     -0.002312      0.000271
     -2.28691     -5.15899     12.54338        -0.003841     -0.000651     -0.003028
     -2.10251      5.97913      5.70549         0.007098      0.005342     -0.001121
     -4.07238      2.34208     12.58124        -0.005893     -0.002161     -0.002434
      7.13455     -1.56465      5.72867         0.010235      0.004155     -0.004742
      5.04673     -5.19700     12.60490        -0.000744      0.002082     -0.000339
      5.22048      5.99040      5.71955        -0.000116     -0.001065      0.001337
      3.24667      2.34190     12.58310         0.000413      0.001013      0.003395
      3.76735      2.44906      1.01819        -0.000968      0.000586      0.000916
      1.76273     -1.20530      8.07502        -0.000675      0.000536      0.000652
      1.97723      9.93739      1.07736        -0.004485     -0.011610     -0.006279
     -0.03536      6.32192      7.95878        -0.000964      0.001571     -0.001871
     11.10662      2.40074      1.08343         0.000194     -0.000347      0.000570
      9.23307     -1.24131      7.97298         0.003457     -0.003314     -0.002105
      9.29579      9.93225      1.07269        -0.003414      0.000312      0.008512
      7.31402      6.26499      7.95712         0.002295     -0.002650      0.000918
     -0.22616      1.45931      5.81189         0.005929      0.004266     -0.003851
     -2.22725     -2.18342     12.66430        -0.000164      0.000014     -0.000316
     -2.07962      8.95916      5.78040        -0.001240      0.001380      0.000991
     -4.02666      5.30852     12.69318        -0.000872     -0.000124      0.001201
      7.08866      1.43347      5.82690         0.000061      0.008412      0.003577
      5.09761     -2.20904     12.69551        -0.002678     -0.013869      0.006857
      5.28694      8.97911      5.80373         0.000837     -0.000843      0.000657
      3.28630      5.32951     12.66578         0.002575      0.004392      0.002130
      3.60658     -0.16189      2.70836        -0.001126     -0.000295     -0.000472
      1.60248     -3.84260      9.63163         0.001746      0.002910     -0.002424
      1.83230      7.32695      2.73976        -0.001577      0.003081      0.003665
     -0.15411      3.71532      9.62473        -0.000471      0.002240      0.001252
     10.96127     -0.20700      2.74729        -0.000180     -0.000999     -0.000018
      8.98115     -3.85183      9.62185         0.001798      0.002860      0.001276
      9.15534      7.31610      2.74137         0.000883     -0.002456     -0.001688
      7.16842      3.65015      9.62539        -0.000460     -0.000092      0.002320
     -0.09252      4.06696      4.14332         0.001045      0.002824     -0.000934
     -2.07994      0.43120     11.00571         0.001502      0.000091     -0.000403
     -1.90784     11.52846      4.09688         0.002345      0.006241      0.000500
     -3.88248      7.91823     11.02190        -0.005141     -0.000010     -0.001007
      7.21507      4.05672      4.15512        -0.000585     -0.001107      0.001192
      5.25283      0.40386     11.03534        -0.000920      0.002265     -0.000569
      5.53850     11.58036      4.12155         0.002457     -0.001773     -0.001356
      3.43659      7.93771     10.99822        -0.000102      0.000409     -0.000387
     -1.75389     -1.98322      5.83708         0.003384     -0.000602     -0.003367
     -3.80710     -5.62089     12.68239         0.000817      0.000006     -0.000955
     -3.62862      5.53291      5.84388        -0.002318     -0.000852     -0.002568
     -5.59885      1.90274     12.72446         0.001937     -0.001801     -0.000681
      5.70143     -2.16278      5.92289        -0.003129     -0.003244     -0.001239
      3.52640     -5.66207     12.74196        -0.000126     -0.000682      0.000437
      3.69291      5.55989      5.86751         0.000661      0.000286      0.002332
      1.71866      1.90261     12.71196        -0.000358      0.001582     -0.000048
      5.35481      5.85133      1.02577        -0.001050      0.000216      0.000378
      3.36153      2.16305      7.95828         0.000903      0.001582      0.000381
      3.55534     13.33506      1.05853         0.000122     -0.001065      0.001575
      1.54594      9.71787      7.89808         0.002082      0.001530     -0.000812
     12.68346      5.83339      1.03713        -0.000300      0.000186     -0.000258
     10.70746      2.23875      7.91539        -0.004183     -0.000897      0.001639
     10.86809     13.37202      0.99126         0.001965      0.001920     -0.001308
      8.89049      9.67341      7.92703        -0.000063     -0.000120      0.001205
      3.90540      1.37726      2.20114        -0.001101     -0.000895     -0.000447
      1.71179     -2.23816      9.33672        -0.000304     -0.000425      0.000611
      2.10027      8.88905      2.30929         0.000096      0.001323     -0.000345
      0.08035      5.29337      9.21681        -0.001565      0.000504     -0.000318
     11.22734      1.36351      2.32892        -0.001398     -0.000419      0.000493
      9.31604     -2.29394      9.21203         0.000057     -0.001707      0.000839
      9.41135      8.88258      2.30833        -0.000466      0.000750     -0.001028
      7.44918      5.21134      9.18730         0.001525     -0.003056      0.001162
     -0.33986      2.49899      4.56551        -0.000403      0.001404      0.000456
     -2.35090     -1.13280     11.43208         0.000635      0.000150     -0.002015
     -2.30583      9.97322      4.53511        -0.000517      0.002534      0.001210
     -4.17352      6.36348     11.46588        -0.000934     -0.000225      0.001274
      6.97306      2.49158      4.59143         0.001010     -0.001304      0.001077
      4.96917     -1.15573     11.46719        -0.001674     -0.000488     -0.000738
      5.21436     10.02531      4.56210        -0.000685     -0.001826     -0.000053
      3.17091      6.36609     11.41769        -0.001278      0.000595     -0.000608
      5.02778      2.39756      0.06183        -0.000867     -0.001700      0.001050
      3.10739     -1.32863      7.29750         0.000953     -0.000366     -0.002147
      3.23982      9.86670      0.11578        -0.000598      0.001537      0.000083
      1.22841      6.22651      7.00238        -0.000456      0.000599      0.000459
     12.36094      2.31489      0.11383        -0.000480     -0.001203      0.001011
     10.49846     -1.34346      7.01860        -0.002442     -0.002493     -0.000473
     10.55265      9.84202      0.11063         0.002185     -0.002325     -0.000674
      8.56822      6.19611      6.98820         0.002306     -0.003100      0.000911
     -1.50002      1.55196      6.75738        -0.002436      0.003231      0.001244
     -3.47526     -2.10961     13.64277        -0.000566      0.001529     -0.001484
     -3.31493      8.99377      6.77901        -0.001195      0.000697      0.001620
     -5.29531      5.34171     13.63966        -0.001088     -0.001527      0.000502
      5.83591      1.54247      6.79194         0.001133     -0.001307     -0.001289
      3.84917     -2.12874     13.67013         0.000556     -0.000169      0.000028
      4.02406      9.06831      6.75759        -0.000200     -0.000335     -0.000835
      2.02538      5.41704     13.62561        -0.000813     -0.000266     -0.000063
      4.85524     -1.05827      2.12163        -0.000914      0.000124      0.000962
      2.84400     -4.63928      8.92821        -0.000420      0.002210      0.000906
      3.05743      6.46439      2.09453         0.000723     -0.002790     -0.001714
      1.09240      2.88112      8.99406         0.000843      0.001414      0.001692
     12.18646     -1.07041      2.10730        -0.001640      0.002003      0.002010
     10.19732     -4.75893      9.02505        -0.000049     -0.002609      0.000921
     10.38112      6.44119      2.11317        -0.001064     -0.000730      0.000472
      8.39371      2.76184      9.01844         0.000552     -0.002992      0.001587
     -1.33475      4.92048      4.76641         0.001132      0.004303     -0.001718
     -3.31551      1.29116     11.62856         0.000265      0.000264     -0.002380
     -3.06472     12.47440      4.76851         0.010256      0.006053      0.003154
     -5.10159      8.82636     11.61188         0.001544      0.001394     -0.000259
      5.99017      4.93436      4.77892         0.001361     -0.001042      0.000219
      4.02845      1.29142     11.64924        -0.001967      0.000119      0.000292
      8.00011     -2.49301      4.73176         0.002174      0.002586      0.001310
      2.21823      8.80186     11.64855        -0.000324      0.001544      0.000396
      3.63775     -0.05313      4.27520        -0.001905     -0.001173      0.000077
      1.74889     -3.95057     11.21760        -0.000367     -0.000025      0.001588
      1.92177      7.26482      4.33399         0.000739      0.000333     -0.000560
     -0.07380      3.64508     11.22414        -0.000339      0.000517     -0.003414
     11.05628     -0.27115      4.34431         0.000368     -0.001090     -0.000266
      9.03323     -3.89987     11.22349        -0.001774     -0.000790      0.000163
      9.24858      7.26716      4.33855        -0.000746     -0.001977      0.002509
      7.25094      3.60988     11.22429         0.000187     -0.001831      0.001336
     -0.17279      4.12319      2.54386         0.000522      0.001087     -0.001777
     -2.15665      0.49117      9.40941         0.002186      0.000073     -0.000733
     -2.09764     11.59285      2.49740        -0.001364      0.000523      0.000260
     -3.96039      7.93667      9.42283        -0.000837     -0.000874     -0.000200
      7.11766      4.10846      2.55617        -0.001494     -0.000367      0.001155
      5.18694      0.46107      9.44098        -0.000764     -0.000104     -0.000328
      5.43645     11.61323      2.51883         0.000552     -0.001856     -0.001188
      3.34208      8.00967      9.40301        -0.000342     -0.000148     -0.000449
      3.65450      3.90940      1.72921        -0.000965     -0.000114     -0.000025
      1.57656      0.28934      8.73105         0.001944      0.000908      0.000587
      1.86038     11.40432      1.76415        -0.002460      0.002971      0.001914
     -0.16898      7.80638      8.61135         0.000142      0.001761      0.000003
     11.00264      3.87943      1.75816        -0.000354     -0.000974     -0.000522
      9.12983      0.23284      8.66251         0.000708      0.000493      0.002878
      9.19280     11.41254      1.73646        -0.000399     -0.000761     -0.001566
      7.20640      7.73101      8.65136         0.002260     -0.002149      0.000271
     -0.11182     -0.00726      5.12514         0.000756      0.003016      0.002477
     -2.13832     -3.64808     11.95813        -0.000684      0.001939      0.001673
     -1.94297      7.47902      5.10789        -0.001948      0.002058     -0.000634
     -3.89681      3.84539     11.98841         0.000076     -0.000596      0.000715
      7.19255     -0.03242      5.14759         0.000834     -0.006213      0.000352
      5.19453     -3.68671     12.02442        -0.000493      0.003924      0.001180
      5.38664      7.49738      5.13072         0.001196     -0.000931      0.001133
      3.39976      3.85056     11.99523         0.000126      0.000044     -0.001209
      1.30479      4.54396      4.74303         0.000909     -0.000824     -0.000670
     -0.67925      0.89965     11.60752         0.000669     -0.000351     -0.001409
     -0.45903     11.84779      4.59648         0.007297     -0.002174     -0.006190
     -2.47056      8.35808     11.62136         0.002540     -0.000003      0.001110
      8.62814      4.53060      4.72679        -0.000240     -0.000205      0.000723
      6.66374      0.85926     11.62976        -0.000508     -0.001473      0.000892
      6.96904     11.99609      4.70327         0.002887     -0.002142     -0.002607
      4.84828      8.38961     11.59073        -0.002066     -0.002757     -0.001389
      2.22296     -0.66839      2.07292        -0.000697      0.000319     -0.001576
      0.20740     -4.36132      9.05355         0.000035      0.000481      0.001095
      0.42299      6.86296      2.14910        -0.001829      0.000277     -0.001401
     -1.55174      3.23118      9.02707         0.000059      0.000685      0.000714
      9.55341     -0.66581      2.15303        -0.000520     -0.001082     -0.000006
      7.57384     -4.29231      9.01289        -0.000167     -0.000539     -0.000836
      7.74420      6.84679      2.16320        -0.000257      0.000864      0.001055
      5.75523      3.19931      9.04223         0.001148     -0.001134     -0.000174
      1.15498      1.77975      6.60489        -0.000482      0.002851      0.001531
     -0.82220     -1.87087     13.42387        -0.000239      0.000201     -0.000049
     -0.67767      9.30112      6.53080         0.000969      0.001980      0.001605
     -2.63050      5.63018     13.46329        -0.001254      0.000447      0.000904
      8.49518      1.74276      6.59528        -0.000505     -0.000994      0.000839
      6.50480     -1.89860     13.45284         0.000261      0.001286      0.000012
      6.68166      9.26794      6.58881         0.000747      0.000042      0.001375
      4.68119      5.64425     13.43626        -0.002151      0.000955     -0.001410
      2.35974      2.15127      0.26051        -0.001059      0.000405      0.000593
      0.41318     -1.51251      7.20439        -0.000851      0.003074      0.002563
      0.58456      9.61932      0.29876         0.003185     -0.001517      0.001351
     -1.42355      5.96904      7.18609        -0.001252      0.003379     -0.002566
      9.70609      2.08472      0.32176         0.000013     -0.001649     -0.001205
      7.86040     -1.52207      7.18880        -0.000784     -0.000725     -0.002113
      7.89350      9.62407      0.30610        -0.000181     -0.000364     -0.001089
      5.91065      5.96075      7.19604        -0.001023     -0.002351      0.001368
      3.84928     -1.56513      5.49479         0.000254     -0.001738     -0.001280
 -----------------------------------------------------------------------------------
    total drift:                                0.063968      0.060519      0.047975


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49963591 eV

  energy  without entropy=    -2093.49963591  energy(sigma->0) =    -2093.49963591

 d Force = 0.3155677E-04[ 0.188E-04, 0.443E-04]  d Energy = 0.2869801E-04 0.286E-05
 d Force =-0.3662661E-01[-0.366E-01,-0.366E-01]  d Ewald  =-0.3662599E-01-0.626E-06


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


    POTLOK:  cpu time      2.8825: real time      2.8920


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.127E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1772
 eigenvalue spectrum of G is  0.1552  0.1882  0.1882


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


    WAVPRE:  cpu time      0.0202: real time      0.0828
    FEWALD:  cpu time      0.0125: real time      0.0125

 real space projection operators:
  total allocation   :      20739.33 KBytes
  max/ min on nodes  :       1243.84        469.49

    ORTHCH:  cpu time      0.5749: real time      0.5777
    POTLOK:  cpu time      2.8769: real time      2.8873
    EDDIAG:  cpu time    279.5250: real time    280.7790
    CHARGE:  cpu time      0.1723: real time      0.1733
 writing wavefunctions
     LOOP+:  cpu time   5329.0193: real time   5388.7707


--------------------------------------- Ionic step       28  -------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1768: real time      0.1778
    SETDIJ:  cpu time      2.6914: real time      2.7025
    TRIAL :  cpu time    279.9745: real time    281.3962
    CORREC:  cpu time    280.1677: real time    281.5881
    CHARGE:  cpu time      0.1699: real time      0.1707
    --------------------------------------------
      LOOP:  cpu time    563.1936: real time    566.0487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6436021E-04  (-0.6640158E-04)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299028 magnetization       2.8715315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.73744973
  -Hartree energ DENC   =    -27092.48289148
  -exchange      EXHF   =      4808.53136589
  -V(xc)+E(xc)   XCENC  =      1971.02086211
  PAW double counting   =    319222.98393899  -318345.37126489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22185087
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49957087 eV

  energy without entropy =    -2093.49957087  energy(sigma->0) =    -2093.49957087
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1839: real time      0.1850
    SETDIJ:  cpu time      2.6848: real time      2.6945
    TRIAL :  cpu time    372.7452: real time    375.2454
    CORREC:  cpu time    350.3300: real time    361.9221
    CHARGE:  cpu time      1.1920: real time      1.2771
    --------------------------------------------
      LOOP:  cpu time    727.1369: real time    741.3261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6641970E-04  (-0.1234758E-04)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299392 magnetization       2.8715248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.73744973
  -Hartree energ DENC   =    -27092.47371786
  -exchange      EXHF   =      4808.53058220
  -V(xc)+E(xc)   XCENC  =      1971.02050239
  PAW double counting   =    319222.41702030  -318344.80431058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22998312
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49963729 eV

  energy without entropy =    -2093.49963729  energy(sigma->0) =    -2093.49963729
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1810: real time      0.1817
    SETDIJ:  cpu time      2.6811: real time      2.6898
    TRIAL :  cpu time    281.6365: real time    282.9301
    CORREC:  cpu time    283.4966: real time    284.8165
    CHARGE:  cpu time      0.1709: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time    568.2187: real time    570.8437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1234738E-04  (-0.2734906E-05)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299577 magnetization       2.8715296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.73744973
  -Hartree energ DENC   =    -27092.48055939
  -exchange      EXHF   =      4808.53124274
  -V(xc)+E(xc)   XCENC  =      1971.02082643
  PAW double counting   =    319222.36766407  -318344.75485752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22423534
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49964964 eV

  energy without entropy =    -2093.49964964  energy(sigma->0) =    -2093.49964964
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1827: real time      0.1836
    SETDIJ:  cpu time      2.6866: real time      2.6953
    TRIAL :  cpu time    281.9876: real time    283.3224
    CORREC:  cpu time    283.9790: real time    285.3606
    CHARGE:  cpu time      0.1714: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time    569.0083: real time    571.7466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2732567E-05  (-0.7211873E-06)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299529 magnetization       2.8715321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.73744973
  -Hartree energ DENC   =    -27092.48005931
  -exchange      EXHF   =      4808.53122603
  -V(xc)+E(xc)   XCENC  =      1971.02083030
  PAW double counting   =    319222.33227678  -318344.71966261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22453293
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49965237 eV

  energy without entropy =    -2093.49965237  energy(sigma->0) =    -2093.49965237
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1823: real time      0.1832
    SETDIJ:  cpu time      2.6875: real time      2.6961
    TRIAL :  cpu time    281.9089: real time    283.2173
    CORREC:  cpu time    283.6370: real time    284.9466
    EDDIAG:  cpu time    279.8858: real time    281.2042
    CHARGE:  cpu time      0.1747: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time    848.4773: real time    852.4350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7210101E-06  (-0.2196739E-06)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299478 magnetization       2.8715321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.73744973
  -Hartree energ DENC   =    -27092.47881854
  -exchange      EXHF   =      4808.53112047
  -V(xc)+E(xc)   XCENC  =      1971.02077591
  PAW double counting   =    319222.29623164  -318344.68364370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22557585
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49965309 eV

  energy without entropy =    -2093.49965309  energy(sigma->0) =    -2093.49965309
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9868


 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  -5.0354       2  -5.2477       3  -4.6991       4  -5.3181       5  -5.3599
       6  -5.3617       7  -5.2087       8  -5.3656       9  -5.3321      10  -5.2383
      11  -5.2825      12  -5.3389      13  -5.3472      14  -4.7273      15  -5.3489
      16  -5.3454      17 -70.7505      18 -70.8660      19 -70.9338      20 -70.8042
      21 -70.9003      22 -70.9070      23 -70.9034      24 -70.9338      25 -70.9012
      26 -70.7001      27 -70.8046      28 -70.9160      29 -70.8034      30 -70.9160
      31 -70.8558      32 -82.1249      33 -82.0206      34 -82.0556      35 -82.0579
      36 -82.1778      37 -82.1279      38 -82.1184      39 -82.0804      40 -81.8728
      41 -82.1350      42 -82.1106      43 -82.1400      44 -81.3988      45 -82.1361
      46 -82.1308      47 -82.1694      48 -81.9127      49 -81.4326      50 -82.1039
      51 -82.1249      52 -82.1561      53 -81.9501      54 -82.1447      55 -82.1406
      56 -82.0488      57 -82.1684      58 -81.9821      59 -82.0956      60 -82.0047
      61 -82.1177      62 -82.0707      63 -82.1625      64 -81.1450      65 -81.6024
      66 -81.7558      67 -81.8028      68 -81.7869      69 -81.7444      70 -81.8295
      71 -81.8021      72 -81.7680      73 -81.7886      74 -81.0913      75 -81.8100
      76 -81.7897      77 -81.7664      78 -81.6457      79 -81.7983      80 -63.3489
      81 -63.5729      82 -63.5661      83 -63.5844      84 -62.2057      85 -63.5665
      86 -63.5316      87 -63.5934      88 -63.5809      89 -63.4620      90 -63.5321
      91 -63.4113      92 -63.5943      93 -63.5650      94 -63.4966      95 -63.4999
      96 -64.0252      97 -64.0631      98 -64.3405      99 -64.3935     100 -64.3952
     101 -64.3114     102 -64.4094     103 -64.4177     104 -64.3407     105 -64.3993
     106 -64.0839     107 -64.3975     108 -64.3284     109 -64.3544     110 -64.3136
     111 -64.4157     112 -63.3669     113 -62.2037     114 -63.4779     115 -63.4519
     116 -63.4990     117 -63.3849     118 -63.4746     119 -63.4995     120 -63.4365
     121 -63.5149     122 -63.3748     123 -63.3870     124 -63.3405     125 -63.4612
     126 -63.3621     127 -63.4973     128 -64.0160     129 -64.1515     130 -64.2685
     131 -64.2318     132 -64.2628     133 -64.2228     134 -64.3159     135 -64.2896
     136 -64.2713     137 -64.2843     138 -63.9279     139 -64.3078     140 -64.2650
     141 -64.2893     142 -63.9231     143 -64.2734     144 -62.0234     145 -63.0984
     146 -63.1735     147 -63.2917     148 -63.2295     149 -63.2198     150 -63.2667
     151 -63.2715     152 -63.2589     153 -63.2431     154 -62.9257     155 -63.2513
     156 -63.2472     157 -63.1581     158 -63.1978     159 -63.2185     160 -64.2101
     161 -64.0128     162 -64.2056     163 -64.2033     164 -64.3115     165 -64.2264
     166 -64.2650     167 -64.2691     168 -64.1222     169 -64.2962     170 -64.1967
     171 -64.2774     172 -63.9660     173 -64.2510     174 -64.2481     175 -64.3189
     176 -63.1975     177 -63.2537     178 -61.9105     179 -63.2646     180 -63.2451
     181 -63.2454     182 -63.1402     183 -63.2507     184 -62.9650     185 -63.1406
     186 -63.2343     187 -63.2657     188 -63.2248     189 -63.1553     190 -63.2624
     191 -63.2044     192 -64.2577     193 -64.3884     194 -64.1956     195 -64.3257
     196 -64.3084     197 -64.3668     198 -64.2934     199 -64.3725     200 -64.3094
     201 -64.0538     202 -64.3632     203 -64.3396     204 -64.3559     205 -63.9968
     206 -64.3784     207 -64.3641     208 -36.5498



 E-fermi :   2.3200     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2951245810

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7819      1.00000
      3     -23.7384      1.00000
      4     -23.6811      1.00000
      5     -23.6707      1.00000
      6     -23.6444      1.00000
      7     -23.5525      1.00000
      8     -23.5020      1.00000
      9     -23.4013      1.00000
     10     -23.3692      1.00000
     11     -23.3398      1.00000
     12     -23.3125      1.00000
     13     -23.2931      1.00000
     14     -23.2600      1.00000
     15     -23.2325      1.00000
     16     -23.2150      1.00000
     17     -23.1046      1.00000
     18     -23.0722      1.00000
     19     -23.0506      1.00000
     20     -23.0371      1.00000
     21     -23.0275      1.00000
     22     -23.0090      1.00000
     23     -23.0003      1.00000
     24     -22.9741      1.00000
     25     -22.9216      1.00000
     26     -22.8889      1.00000
     27     -22.8766      1.00000
     28     -22.8697      1.00000
     29     -22.6588      1.00000
     30     -22.6076      1.00000
     31     -22.5790      1.00000
     32     -22.5185      1.00000
     33     -22.4802      1.00000
     34     -22.4267      1.00000
     35     -22.4090      1.00000
     36     -22.3730      1.00000
     37     -22.3614      1.00000
     38     -22.3302      1.00000
     39     -22.3054      1.00000
     40     -22.2954      1.00000
     41     -22.2832      1.00000
     42     -22.2715      1.00000
     43     -22.2316      1.00000
     44     -22.1957      1.00000
     45     -21.9341      1.00000
     46     -21.9298      1.00000
     47     -21.9294      1.00000
     48     -21.9190      1.00000
     49     -21.9132      1.00000
     50     -21.9116      1.00000
     51     -21.8966      1.00000
     52     -21.8947      1.00000
     53     -21.8929      1.00000
     54     -21.8927      1.00000
     55     -21.8726      1.00000
     56     -21.8707      1.00000
     57     -21.8512      1.00000
     58     -21.8175      1.00000
     59     -21.7749      1.00000
     60     -21.7591      1.00000
     61     -21.7389      1.00000
     62     -21.7258      1.00000
     63     -21.7074      1.00000
     64     -21.6901      1.00000
     65     -21.6300      1.00000
     66     -21.5863      1.00000
     67     -21.5684      1.00000
     68     -21.5602      1.00000
     69     -21.5441      1.00000
     70     -21.4863      1.00000
     71     -21.4712      1.00000
     72     -21.4648      1.00000
     73     -21.4550      1.00000
     74     -21.4422      1.00000
     75     -21.4312      1.00000
     76     -21.4106      1.00000
     77     -21.3842      1.00000
     78     -21.3699      1.00000
     79     -21.3497      1.00000
     80     -21.3059      1.00000
     81     -21.2555      1.00000
     82     -21.2172      1.00000
     83     -21.1929      1.00000
     84     -21.1629      1.00000
     85     -21.1427      1.00000
     86     -21.1388      1.00000
     87     -21.1304      1.00000
     88     -21.1084      1.00000
     89     -21.1043      1.00000
     90     -21.0946      1.00000
     91     -21.0874      1.00000
     92     -21.0767      1.00000
     93     -21.0706      1.00000
     94     -21.0577      1.00000
     95     -21.0492      1.00000
     96     -21.0450      1.00000
     97     -21.0377      1.00000
     98     -21.0261      1.00000
     99     -21.0203      1.00000
    100     -21.0160      1.00000
    101     -21.0077      1.00000
    102     -20.9860      1.00000
    103     -20.9818      1.00000
    104     -20.9804      1.00000
    105     -20.9614      1.00000
    106     -20.9534      1.00000
    107     -20.9355      1.00000
    108     -20.9082      1.00000
    109     -20.8531      1.00000
    110     -20.8476      1.00000
    111     -20.8193      1.00000
    112     -20.8181      1.00000
    113     -20.8034      1.00000
    114     -20.7993      1.00000
    115     -20.7880      1.00000
    116     -20.7407      1.00000
    117     -20.6863      1.00000
    118     -20.6742      1.00000
    119     -20.6429      1.00000
    120     -20.6337      1.00000
    121     -20.6207      1.00000
    122     -20.6199      1.00000
    123     -20.6155      1.00000
    124     -20.6036      1.00000
    125     -20.0033      1.00000
    126     -19.8944      1.00000
    127     -19.7272      1.00000
    128     -19.5787      1.00000
    129     -13.6475      1.00000
    130     -13.6408      1.00000
    131     -13.6381      1.00000
    132     -13.6266      1.00000
    133     -13.6233      1.00000
    134     -13.6222      1.00000
    135     -13.6201      1.00000
    136     -13.6170      1.00000
    137     -13.6131      1.00000
    138     -13.6116      1.00000
    139     -13.6092      1.00000
    140     -13.6030      1.00000
    141     -13.5998      1.00000
    142     -13.5981      1.00000
    143     -13.5927      1.00000
    144     -13.5903      1.00000
    145     -13.5809      1.00000
    146     -13.5746      1.00000
    147     -13.5717      1.00000
    148     -13.5684      1.00000
    149     -13.5653      1.00000
    150     -13.5642      1.00000
    151     -13.5540      1.00000
    152     -13.5499      1.00000
    153     -13.5487      1.00000
    154     -13.5425      1.00000
    155     -13.5355      1.00000
    156     -13.5346      1.00000
    157     -13.5297      1.00000
    158     -13.5278      1.00000
    159     -13.5204      1.00000
    160     -13.4993      1.00000
    161     -13.4961      1.00000
    162     -13.4875      1.00000
    163     -13.4834      1.00000
    164     -13.4658      1.00000
    165     -13.4625      1.00000
    166     -13.4435      1.00000
    167     -13.4144      1.00000
    168     -13.3307      1.00000
    169     -13.3123      1.00000
    170     -13.2193      1.00000
    171     -13.0354      1.00000
    172     -13.0093      1.00000
    173     -12.9881      1.00000
    174     -12.9847      1.00000
    175     -12.9503      1.00000
    176     -12.9038      1.00000
    177     -11.5982      1.00000
    178     -11.4493      1.00000
    179     -11.4222      1.00000
    180     -11.3084      1.00000
    181     -11.0278      1.00000
    182     -10.9178      1.00000
    183     -10.8882      1.00000
    184     -10.8253      1.00000
    185     -10.7847      1.00000
    186     -10.7798      1.00000
    187     -10.7255      1.00000
    188     -10.6892      1.00000
    189     -10.6186      1.00000
    190     -10.5934      1.00000
    191     -10.5796      1.00000
    192     -10.4522      1.00000
    193     -10.2026      1.00000
    194     -10.1370      1.00000
    195     -10.0958      1.00000
    196     -10.0708      1.00000
    197     -10.0080      1.00000
    198      -9.9856      1.00000
    199      -9.9542      1.00000
    200      -9.8978      1.00000
    201      -9.8687      1.00000
    202      -9.8278      1.00000
    203      -9.7772      1.00000
    204      -9.7182      1.00000
    205      -9.2612      1.00000
    206      -9.0906      1.00000
    207      -8.9771      1.00000
    208      -8.9735      1.00000
    209      -8.9417      1.00000
    210      -8.9052      1.00000
    211      -8.8728      1.00000
    212      -8.8368      1.00000
    213      -8.8027      1.00000
    214      -8.7738      1.00000
    215      -8.7247      1.00000
    216      -8.6683      1.00000
    217      -8.5826      1.00000
    218      -8.4867      1.00000
    219      -8.4144      1.00000
    220      -8.3905      1.00000
    221      -8.2253      1.00000
    222      -8.1683      1.00000
    223      -8.1207      1.00000
    224      -8.0661      1.00000
    225      -8.0391      1.00000
    226      -8.0303      1.00000
    227      -8.0129      1.00000
    228      -8.0088      1.00000
    229      -7.9808      1.00000
    230      -7.9609      1.00000
    231      -7.9474      1.00000
    232      -7.9265      1.00000
    233      -7.8888      1.00000
    234      -7.8803      1.00000
    235      -7.8648      1.00000
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    680      10.6859      0.00000
 Fermi energy:         2.3200216519

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7818      1.00000
      3     -23.7383      1.00000
      4     -23.6808      1.00000
      5     -23.6707      1.00000
      6     -23.6444      1.00000
      7     -23.5520      1.00000
      8     -23.5012      1.00000
      9     -23.4012      1.00000
     10     -23.3691      1.00000
     11     -23.3398      1.00000
     12     -23.3122      1.00000
     13     -23.2926      1.00000
     14     -23.2597      1.00000
     15     -23.2320      1.00000
     16     -23.2138      1.00000
     17     -23.1046      1.00000
     18     -23.0721      1.00000
     19     -23.0506      1.00000
     20     -23.0370      1.00000
     21     -23.0274      1.00000
     22     -23.0079      1.00000
     23     -23.0001      1.00000
     24     -22.9739      1.00000
     25     -22.9204      1.00000
     26     -22.8878      1.00000
     27     -22.8745      1.00000
     28     -22.8672      1.00000
     29     -22.6588      1.00000
     30     -22.6070      1.00000
     31     -22.5788      1.00000
     32     -22.5176      1.00000
     33     -22.4801      1.00000
     34     -22.4265      1.00000
     35     -22.4090      1.00000
     36     -22.3730      1.00000
     37     -22.3612      1.00000
     38     -22.3295      1.00000
     39     -22.3048      1.00000
     40     -22.2944      1.00000
     41     -22.2811      1.00000
     42     -22.2701      1.00000
     43     -22.2298      1.00000
     44     -22.1934      1.00000
     45     -21.9341      1.00000
     46     -21.9298      1.00000
     47     -21.9294      1.00000
     48     -21.9190      1.00000
     49     -21.9132      1.00000
     50     -21.9116      1.00000
     51     -21.8966      1.00000
     52     -21.8947      1.00000
     53     -21.8929      1.00000
     54     -21.8927      1.00000
     55     -21.8726      1.00000
     56     -21.8707      1.00000
     57     -21.8511      1.00000
     58     -21.8175      1.00000
     59     -21.7746      1.00000
     60     -21.7583      1.00000
     61     -21.7381      1.00000
     62     -21.7248      1.00000
     63     -21.7063      1.00000
     64     -21.6894      1.00000
     65     -21.6287      1.00000
     66     -21.5861      1.00000
     67     -21.5683      1.00000
     68     -21.5600      1.00000
     69     -21.5439      1.00000
     70     -21.4860      1.00000
     71     -21.4711      1.00000
     72     -21.4647      1.00000
     73     -21.4549      1.00000
     74     -21.4421      1.00000
     75     -21.4312      1.00000
     76     -21.4105      1.00000
     77     -21.3841      1.00000
     78     -21.3697      1.00000
     79     -21.3495      1.00000
     80     -21.3057      1.00000
     81     -21.2553      1.00000
     82     -21.2171      1.00000
     83     -21.1929      1.00000
     84     -21.1628      1.00000
     85     -21.1426      1.00000
     86     -21.1388      1.00000
     87     -21.1302      1.00000
     88     -21.1084      1.00000
     89     -21.1042      1.00000
     90     -21.0943      1.00000
     91     -21.0874      1.00000
     92     -21.0765      1.00000
     93     -21.0705      1.00000
     94     -21.0577      1.00000
     95     -21.0491      1.00000
     96     -21.0449      1.00000
     97     -21.0376      1.00000
     98     -21.0261      1.00000
     99     -21.0202      1.00000
    100     -21.0160      1.00000
    101     -21.0075      1.00000
    102     -20.9859      1.00000
    103     -20.9817      1.00000
    104     -20.9801      1.00000
    105     -20.9608      1.00000
    106     -20.9531      1.00000
    107     -20.9350      1.00000
    108     -20.9079      1.00000
    109     -20.8531      1.00000
    110     -20.8476      1.00000
    111     -20.8192      1.00000
    112     -20.8179      1.00000
    113     -20.8032      1.00000
    114     -20.7991      1.00000
    115     -20.7879      1.00000
    116     -20.7371      1.00000
    117     -20.6863      1.00000
    118     -20.6742      1.00000
    119     -20.6428      1.00000
    120     -20.6337      1.00000
    121     -20.6206      1.00000
    122     -20.6192      1.00000
    123     -20.6154      1.00000
    124     -20.5988      1.00000
    125     -19.9000      1.00000
    126     -19.7864      1.00000
    127     -19.6174      1.00000
    128     -19.4655      1.00000
    129     -13.6475      1.00000
    130     -13.6408      1.00000
    131     -13.6381      1.00000
    132     -13.6266      1.00000
    133     -13.6233      1.00000
    134     -13.6222      1.00000
    135     -13.6201      1.00000
    136     -13.6170      1.00000
    137     -13.6131      1.00000
    138     -13.6116      1.00000
    139     -13.6092      1.00000
    140     -13.6030      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.118  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.080
  0.182   2.593  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.118  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.080  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.055   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.689
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.731   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.263
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.305
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.750   0.000   5.306
  138        1.555   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.286
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.294
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001  -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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000   0.000   0.000   0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.632   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    518.6504: real time    521.0330
    FORNL :  cpu time      0.8190: real time      0.8230
    STRESS:  cpu time      2.4645: real time      2.4769
    FORCOR:  cpu time      0.1996: real time      0.2004
    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  -14574.61805-13305.62411-14593.15724   298.06476  -194.64752   907.26227
  Hartree  8665.84094  9790.16347  8636.47473   186.44375  -162.95755   714.08333
  E(xc)   -3265.50785 -3261.20155 -3264.09491    -1.15402    -0.13379     0.29089
  Local   -9926.89658-12300.81239 -9853.41342  -483.46949   363.82691 -1617.94340
  n-local  -524.24172  -580.51474  -546.45571    14.99255     1.00666    -2.25680
  augment   648.52096   655.88079   648.78055    -3.30061     0.34984    -1.09416
  Kinetic 19640.39331 19656.61331 19643.74058    -6.89144     3.34914    -1.89041
  Fock    -3097.00228 -3093.44124 -3094.37054    -1.13796    -1.44495     1.21543
  -------------------------------------------------------------------------------------
  Total     -36.29090   -41.71609   -25.27557     3.54754     9.34875    -0.33284
  in kB     -19.18485   -22.05282   -13.36170     1.87537     4.94213    -0.17595
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.114E+01 -.446E+02 0.292E+02   -.141E+01 0.429E+02 -.289E+02   0.204E+00 0.123E+01 -.210E+00
   -.366E+01 -.747E+01 0.956E+01   0.329E+01 0.705E+01 -.950E+01   0.272E+00 0.312E+00 -.445E-01
   -.295E+02 0.478E+02 0.330E+02   0.282E+02 -.463E+02 -.323E+02   0.956E+00 -.117E+01 -.505E+00
   0.113E+01 -.113E+02 0.298E+02   -.143E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.796E+01 -.749E+01 0.341E+02   -.818E+01 0.720E+01 -.335E+02   0.159E+00 0.218E+00 -.433E+00
   0.966E+01 -.277E+01 0.210E+02   -.996E+01 0.246E+01 -.206E+02   0.222E+00 0.232E+00 -.292E+00
   0.186E+02 0.323E+01 0.225E+02   -.188E+02 -.327E+01 -.221E+02   0.145E+00 0.293E-01 -.301E+00
   0.833E+01 -.710E+01 0.298E+02   -.861E+01 0.681E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.685E+01 -.485E+01 -.216E+02   -.635E+01 0.487E+01 0.212E+02   -.365E+00 -.889E-02 0.306E+00
   0.802E+01 0.114E+02 -.311E+02   -.763E+01 -.111E+02 0.304E+02   -.287E+00 -.209E+00 0.526E+00
   -.834E+01 0.210E+02 -.187E+02   0.852E+01 -.204E+02 0.184E+02   -.134E+00 -.439E+00 0.249E+00
   -.430E+00 0.676E+01 -.274E+02   0.778E+00 -.645E+01 0.268E+02   -.257E+00 -.229E+00 0.431E+00
   -.187E+02 -.693E+01 -.168E+02   0.188E+02 0.703E+01 0.166E+02   -.753E-01 -.778E-01 0.176E+00
   -.249E+02 0.204E+02 -.788E+02   0.244E+02 -.197E+02 0.768E+02   0.370E+00 -.556E+00 0.152E+01
   -.267E+01 0.120E+02 -.280E+02   0.296E+01 -.116E+02 0.276E+02   -.216E+00 -.302E+00 0.317E+00
   -.814E+01 -.268E+01 -.252E+02   0.838E+01 0.283E+01 0.246E+02   -.180E+00 -.116E+00 0.421E+00
   -.181E+02 -.748E+00 -.588E+01   0.170E+02 0.108E+01 0.513E+01   0.124E+01 -.343E+00 0.779E+00
   -.135E+02 -.773E+01 -.590E+01   0.128E+02 0.705E+01 0.485E+01   0.721E+00 0.744E+00 0.110E+01
   -.127E+02 -.769E+01 -.674E+01   0.119E+02 0.694E+01 0.605E+01   0.852E+00 0.822E+00 0.717E+00
   -.766E+01 -.883E+01 -.392E+01   0.761E+01 0.796E+01 0.339E+01   0.373E-01 0.939E+00 0.539E+00
   -.984E+01 -.682E+01 -.851E+01   0.920E+01 0.627E+01 0.755E+01   0.678E+00 0.594E+00 0.996E+00
   -.101E+02 -.561E+01 -.411E+01   0.943E+01 0.488E+01 0.333E+01   0.765E+00 0.794E+00 0.807E+00
   -.120E+02 -.586E+01 -.430E+01   0.112E+02 0.519E+01 0.362E+01   0.865E+00 0.721E+00 0.704E+00
   0.128E+02 0.841E+01 0.577E+01   -.120E+02 -.768E+01 -.486E+01   -.788E+00 -.791E+00 -.954E+00
   0.128E+02 0.478E+01 0.638E+01   -.120E+02 -.419E+01 -.568E+01   -.824E+00 -.645E+00 -.725E+00
   0.121E+02 0.451E+01 0.621E+01   -.113E+02 -.402E+01 -.536E+01   -.864E+00 -.531E+00 -.872E+00
   0.128E+02 0.923E+01 0.547E+01   -.119E+02 -.839E+01 -.475E+01   -.871E+00 -.919E+00 -.741E+00
   0.121E+02 0.836E+01 0.357E+01   -.113E+02 -.769E+01 -.292E+01   -.915E+00 -.728E+00 -.665E+00
   0.105E+02 0.279E+01 0.438E+01   -.970E+01 -.222E+01 -.366E+01   -.860E+00 -.621E+00 -.750E+00
   0.141E+02 0.633E+01 0.656E+01   -.132E+02 -.569E+01 -.576E+01   -.992E+00 -.697E+00 -.833E+00
   0.130E+02 0.766E+01 0.336E+01   -.122E+02 -.712E+01 -.278E+01   -.869E+00 -.583E+00 -.608E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.142E+02 0.204E+02   -.199E+01 0.152E+00 0.138E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.202E+01 0.221E+00 0.308E+00
   -.223E+02 -.123E+02 -.143E+02   0.241E+02 0.127E+02 0.143E+02   -.170E+01 -.445E+00 0.440E-01
   -.218E+02 -.800E+01 -.231E+02   0.241E+02 0.818E+01 0.225E+02   -.227E+01 -.171E+00 0.613E+00
   -.189E+02 -.996E+01 -.184E+02   0.210E+02 0.102E+02 0.176E+02   -.206E+01 -.235E+00 0.734E+00
   -.151E+02 -.139E+02 -.161E+02   0.173E+02 0.141E+02 0.155E+02   -.212E+01 -.184E+00 0.614E+00
   -.171E+02 -.137E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.439E+00 0.555E+00
   -.156E+02 -.109E+02 -.169E+02   0.178E+02 0.113E+02 0.163E+02   -.216E+01 -.378E+00 0.611E+00
   0.193E+02 0.908E+01 0.202E+02   -.214E+02 -.986E+01 -.196E+02   0.211E+01 0.776E+00 -.586E+00
   0.222E+02 0.125E+02 0.196E+02   -.242E+02 -.128E+02 -.184E+02   0.190E+01 0.259E+00 -.114E+01
   0.173E+02 0.153E+02 0.197E+02   -.194E+02 -.152E+02 -.192E+02   0.202E+01 -.497E-01 -.448E+00
   0.200E+02 0.132E+02 0.172E+02   -.219E+02 -.135E+02 -.168E+02   0.193E+01 0.268E+00 -.410E+00
   0.425E+00 0.390E+01 0.216E+02   -.640E+01 -.675E+01 -.200E+02   0.587E+01 0.282E+01 -.158E+01
   0.192E+02 0.103E+02 0.167E+02   -.212E+02 -.106E+02 -.163E+02   0.201E+01 0.285E+00 -.485E+00
   0.207E+02 0.120E+02 0.202E+02   -.229E+02 -.123E+02 -.196E+02   0.217E+01 0.267E+00 -.617E+00
   0.184E+02 0.120E+02 0.172E+02   -.205E+02 -.124E+02 -.166E+02   0.205E+01 0.336E+00 -.599E+00
   -.704E+01 0.222E+01 -.222E+02   0.972E+01 -.328E+01 0.207E+02   -.265E+01 0.104E+01 0.148E+01
   0.612E+01 0.329E+01 -.331E+02   0.550E+00 -.419E+01 0.290E+02   -.658E+01 0.892E+00 0.409E+01
   -.108E+02 0.122E+02 -.239E+02   0.130E+02 -.119E+02 0.216E+02   -.223E+01 -.280E+00 0.225E+01
   -.121E+02 0.670E+01 -.265E+02   0.143E+02 -.652E+01 0.238E+02   -.218E+01 -.175E+00 0.266E+01
   -.843E+01 0.746E+01 -.255E+02   0.106E+02 -.744E+01 0.228E+02   -.210E+01 -.271E-01 0.259E+01
   -.139E+02 0.734E+01 -.300E+02   0.148E+02 -.761E+01 0.264E+02   -.860E+00 0.264E+00 0.353E+01
   -.543E+01 0.115E+02 -.243E+02   0.780E+01 -.113E+02 0.215E+02   -.233E+01 -.242E+00 0.269E+01
   -.575E+01 0.110E+02 -.241E+02   0.796E+01 -.106E+02 0.215E+02   -.217E+01 -.370E+00 0.253E+01
   0.111E+02 -.132E+02 0.271E+02   -.133E+02 0.128E+02 -.247E+02   0.212E+01 0.413E+00 -.237E+01
   0.105E+02 -.847E+01 0.210E+02   -.127E+02 0.841E+01 -.186E+02   0.223E+01 0.532E-01 -.237E+01
   0.518E+01 -.443E+01 0.238E+02   -.758E+01 0.453E+01 -.216E+02   0.238E+01 -.855E-01 -.219E+01
   0.578E+01 -.113E+02 0.262E+02   -.849E+01 0.110E+02 -.236E+02   0.267E+01 0.307E+00 -.261E+01
   0.365E+01 -.153E+02 0.254E+02   -.617E+01 0.144E+02 -.229E+02   0.249E+01 0.904E+00 -.244E+01
   0.679E+01 -.644E+01 0.263E+02   -.915E+01 0.630E+01 -.237E+02   0.233E+01 0.132E+00 -.257E+01
   0.118E+02 -.688E+01 0.275E+02   -.141E+02 0.685E+01 -.246E+02   0.221E+01 0.366E-01 -.281E+01
   0.825E+01 -.105E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.213E+01 0.124E+00 -.269E+01
   0.333E+01 -.142E+02 0.853E+01   -.647E+01 0.139E+02 -.224E+01   0.309E+01 0.331E+00 -.620E+01
   -.553E+01 -.715E+01 -.123E+02   0.234E+01 0.585E+01 0.148E+02   0.315E+01 0.128E+01 -.244E+01
   -.425E+00 -.138E+02 -.158E+02   -.271E+01 0.120E+02 0.179E+02   0.309E+01 0.179E+01 -.203E+01
   0.130E+01 -.195E+02 -.135E+02   -.429E+01 0.172E+02 0.151E+02   0.294E+01 0.223E+01 -.166E+01
   0.174E+01 -.215E+02 -.115E+02   -.488E+01 0.194E+02 0.133E+02   0.309E+01 0.205E+01 -.186E+01
   0.544E+01 -.161E+02 -.129E+02   -.866E+01 0.142E+02 0.148E+02   0.317E+01 0.188E+01 -.183E+01
   0.246E+01 -.132E+02 -.107E+02   -.581E+01 0.112E+02 0.128E+02   0.330E+01 0.195E+01 -.205E+01
   0.107E+01 -.177E+02 -.108E+02   -.454E+01 0.157E+02 0.128E+02   0.342E+01 0.191E+01 -.193E+01
   -.115E+01 0.142E+02 0.158E+02   0.448E+01 -.123E+02 -.175E+02   -.328E+01 -.184E+01 0.163E+01
   -.451E+00 0.155E+02 0.993E+01   0.355E+01 -.135E+02 -.118E+02   -.305E+01 -.200E+01 0.187E+01
   0.145E+02 0.210E+02 0.201E+02   -.697E+01 -.185E+02 -.208E+02   -.743E+01 -.249E+01 0.614E+00
   -.145E+01 0.159E+02 0.102E+02   0.472E+01 -.144E+02 -.123E+02   -.323E+01 -.153E+01 0.204E+01
   0.422E+00 0.158E+02 0.137E+02   0.285E+01 -.139E+02 -.157E+02   -.322E+01 -.186E+01 0.193E+01
   -.266E+01 0.186E+02 0.819E+01   0.597E+01 -.167E+02 -.106E+02   -.326E+01 -.183E+01 0.235E+01
   -.270E+01 0.264E+02 0.147E+02   0.516E+01 -.237E+02 -.159E+02   -.241E+01 -.272E+01 0.126E+01
   -.298E-01 0.157E+02 0.148E+02   0.320E+01 -.136E+02 -.167E+02   -.312E+01 -.211E+01 0.195E+01
   0.675E+02 0.638E+02 -.160E+02   -.794E+02 -.768E+02 0.223E+02   0.963E+01 0.106E+02 -.516E+01
   0.673E+02 0.652E+02 -.234E+02   -.797E+02 -.783E+02 0.298E+02   0.100E+02 0.107E+02 -.519E+01
   0.658E+02 0.690E+02 -.168E+02   -.783E+02 -.820E+02 0.235E+02   0.101E+02 0.105E+02 -.542E+01
   0.654E+02 0.680E+02 -.202E+02   -.779E+02 -.807E+02 0.269E+02   0.102E+02 0.102E+02 -.548E+01
   0.476E+01 0.891E+02 -.282E+02   -.265E+02 -.105E+03 0.342E+02   0.177E+02 0.128E+02 -.483E+01
   0.595E+02 0.639E+02 -.239E+02   -.721E+02 -.771E+02 0.309E+02   0.101E+02 0.107E+02 -.569E+01
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 -----------------------------------------------------------------------------------------------
   0.389E+01 -.871E+00 0.100E+02   -.426E-13 -.526E-12 0.563E-12   -.380E+01 0.106E+01 -.921E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58277      2.55429      4.98845        -0.000407     -0.001004      0.000120
      1.61235     -1.00612     11.86014        -0.000793      0.000329      0.000631
      1.73606     10.31013      4.94697         0.002972     -0.001687     -0.001339
     -0.18985      6.50415     11.88845        -0.001684      0.000139      0.000688
     10.92712      2.63243      4.98476        -0.000357     -0.000358      0.000143
      8.94428     -1.00841     11.83919        -0.000697     -0.001175     -0.000510
      9.20580     10.17903      4.97524         0.000288     -0.001762      0.000425
      7.14906      6.51004     11.84879        -0.000421     -0.000449     -0.000375
     -0.00756      1.19878      1.91453        -0.000892      0.000340     -0.000206
     -1.96811     -2.42354      8.76363         0.002789      0.000944     -0.000567
     -1.87039      8.75796      1.90687        -0.000246      0.000495      0.000542
     -3.84777      5.09354      8.78192         0.000730      0.000630     -0.000870
      7.17880      1.16946      1.96829        -0.001564     -0.001369      0.001146
      5.27065     -2.36923      8.64962         0.000031     -0.000130     -0.000874
      5.45765      8.74571      1.91059        -0.000440     -0.000545     -0.000762
      3.45504      5.07101      8.77205        -0.000400     -0.000023      0.000255
      1.86707     -5.26427     12.33410        -0.000875      0.000181      0.000462
      2.02817      5.95124      5.47548         0.000411      0.000106      0.000320
      0.05135      2.30343     12.33811        -0.000447      0.001051      0.000347
     11.23467     -1.60961      5.45938         0.001082     -0.001714     -0.000975
      9.16851     -5.24028     12.33149         0.000189     -0.001697     -0.002113
      9.35893      5.93340      5.45948        -0.000219     -0.000166     -0.000712
      7.38201      2.27869     12.34617        -0.000133     -0.002325      0.000747
     -0.29620      5.45276      1.41833        -0.001700      0.000286     -0.000497
     -2.27665      1.82524      8.29040        -0.000436      0.001098      0.000131
     -2.12433     12.94579      1.40320        -0.001034      0.000228     -0.000177
     -4.09703      9.27210      8.30437        -0.000386     -0.000431      0.000735
      7.01342      5.44040      1.43068        -0.000966     -0.000729      0.000394
      5.03289      1.78087      8.31364        -0.000036     -0.000428     -0.000057
      5.23222     12.95839      1.42116        -0.001025     -0.000937     -0.000364
      3.21782      9.34839      8.27695         0.000193      0.001355      0.000496
      3.82505      5.41359      1.15007        -0.000708     -0.000347      0.000147
      1.82404      1.75911      8.09144        -0.001238     -0.005814      0.001241
      2.01764     12.91809      1.19299        -0.001534      0.000250      0.000657
      0.00748      9.31396      8.00943         0.002000      0.002421      0.001818
     11.15733      5.38924      1.17264        -0.000420     -0.000445     -0.000020
      9.19596      1.74238      8.06443         0.003563     -0.001239     -0.000823
      9.34777     12.92164      1.15112        -0.000769      0.000439     -0.000950
      7.36323      9.24149      8.06485         0.000517     -0.000362      0.000040
     -0.23054     -1.52145      5.71437         0.004548      0.003834      0.000482
     -2.28694     -5.15900     12.54335         0.001951      0.000620      0.000090
     -2.10245      5.97918      5.70547         0.002678      0.003595     -0.001133
     -4.07243      2.34206     12.58122         0.001169     -0.001759      0.001764
      7.13464     -1.56462      5.72862         0.003227      0.000574     -0.000285
      5.04672     -5.19698     12.60490        -0.000973      0.000853     -0.000568
      5.22048      5.99039      5.71957         0.000473     -0.000990      0.001298
      3.24668      2.34191     12.58313        -0.000184     -0.000204     -0.002725
      3.76734      2.44906      1.01819        -0.001190      0.000166      0.000451
      1.76273     -1.20530      8.07502         0.000677      0.001079      0.000421
      1.97718      9.93728      1.07730         0.000336      0.001730      0.001232
     -0.03537      6.32194      7.95877        -0.000990      0.001583     -0.000669
     11.10662      2.40073      1.08343        -0.000434     -0.000733      0.000631
      9.23310     -1.24134      7.97296         0.000175     -0.001771     -0.000662
      9.29577      9.93225      1.07276         0.002750     -0.001508     -0.006044
      7.31405      6.26496      7.95712         0.001766     -0.002744      0.000770
     -0.22611      1.45935      5.81187        -0.002938      0.002715      0.004081
     -2.22726     -2.18342     12.66430        -0.000015      0.000750     -0.000318
     -2.07964      8.95917      5.78041         0.004520      0.003200     -0.001414
     -4.02666      5.30852     12.69319        -0.000755     -0.000278      0.001249
      7.08866      1.43354      5.82693         0.000676      0.003455      0.002144
      5.09758     -2.20919     12.69557        -0.001116     -0.005666      0.003577
      5.28695      8.97910      5.80374         0.000542     -0.000885      0.000853
      3.28632      5.32955     12.66580        -0.001563     -0.000225     -0.001089
      3.60656     -0.16189      2.70835        -0.000990     -0.000379     -0.000196
      1.60250     -3.84257      9.63161         0.000957      0.001950     -0.000535
      1.83229      7.32698      2.73979        -0.000136     -0.000780     -0.001388
     -0.15412      3.71535      9.62474        -0.000310      0.001604      0.000008
     10.96127     -0.20701      2.74729        -0.001340     -0.000502      0.000166
      8.98116     -3.85180      9.62186        -0.001681     -0.001951     -0.000110
      9.15535      7.31607      2.74135        -0.005085      0.003635      0.003407
      7.16841      3.65015      9.62542         0.000267     -0.001632      0.001505
     -0.09251      4.06699      4.14331         0.000536      0.002302     -0.001389
     -2.07993      0.43120     11.00570         0.001114      0.000015     -0.000733
     -1.90782     11.52853      4.09689         0.003904      0.001519     -0.000786
     -3.88252      7.91823     11.02189        -0.002512      0.000100     -0.000138
      7.21507      4.05670      4.15513        -0.000205     -0.000882      0.000979
      5.25282      0.40388     11.03534        -0.001400      0.000460      0.000108
      5.53852     11.58034      4.12154         0.001125     -0.001380     -0.001164
      3.43659      7.93771     10.99822        -0.001195      0.000166     -0.001056
     -1.75386     -1.98322      5.83705         0.001761     -0.001319     -0.003624
     -3.80709     -5.62089     12.68238        -0.000724     -0.000325     -0.001056
     -3.62864      5.53290      5.84386         0.001004     -0.000284     -0.002947
     -5.59883      1.90272     12.72446         0.000115     -0.002387     -0.000423
      5.70140     -2.16281      5.92288         0.002555     -0.001900     -0.000624
      3.52640     -5.66208     12.74196         0.000138     -0.000299      0.000459
      3.69292      5.55990      5.86753        -0.000089      0.000264      0.002143
      1.71866      1.90263     12.71196        -0.000713      0.001636      0.000116
      5.35480      5.85133      1.02577        -0.000727      0.000095      0.000343
      3.36154      2.16307      7.95829         0.000154      0.001589     -0.000081
      3.55534     13.33505      1.05855        -0.000301     -0.000910      0.001497
      1.54596      9.71789      7.89807        -0.000540      0.000974     -0.000848
     12.68346      5.83339      1.03713        -0.000785      0.000107     -0.000208
     10.70742      2.23874      7.91540         0.000584      0.000181      0.001041
     10.86811     13.37204      0.99124        -0.000713      0.001601     -0.001328
      8.89049      9.67341      7.92704         0.000326      0.000109      0.000998
      3.90539      1.37725      2.20114        -0.001120     -0.000731     -0.000389
      1.71178     -2.23816      9.33673        -0.000426      0.000469      0.000160
      2.10027      8.88906      2.30929         0.000138      0.000198      0.000306
      0.08034      5.29337      9.21681        -0.001851      0.001332     -0.001149
     11.22732      1.36351      2.32893        -0.001534     -0.000274      0.000509
      9.31604     -2.29396      9.21204         0.000373     -0.000800      0.000296
      9.41135      8.88259      2.30833        -0.000623     -0.000696      0.000406
      7.44919      5.21131      9.18732         0.001464     -0.002249      0.000861
     -0.33986      2.49901      4.56551        -0.000464      0.002494     -0.000287
     -2.35089     -1.13280     11.43206         0.000603      0.000553     -0.000276
     -2.30584      9.97325      4.53512        -0.000678      0.003216      0.001555
     -4.17353      6.36347     11.46590        -0.001157     -0.000050      0.001161
      6.97307      2.49156      4.59145         0.000965     -0.000685      0.000292
      4.96916     -1.15573     11.46718        -0.001610     -0.002744      0.001756
      5.21436     10.02529      4.56209         0.001062     -0.000837     -0.001043
      3.17090      6.36610     11.41768        -0.001425      0.000668     -0.000514
      5.02777      2.39754      0.06184        -0.001467      0.000877     -0.000161
      3.10740     -1.32864      7.29748        -0.000399     -0.000408     -0.001613
      3.23981      9.86672      0.11578        -0.000300      0.001239     -0.000476
      1.22841      6.22651      7.00239        -0.000493      0.000483     -0.000114
     12.36093      2.31488      0.11383        -0.000308     -0.001240      0.001005
     10.49843     -1.34348      7.01859         0.000944     -0.003043     -0.001168
     10.55267      9.84200      0.11062         0.000224     -0.002052      0.001328
      8.56824      6.19608      6.98821         0.002138     -0.003175      0.001051
     -1.50003      1.55199      6.75739        -0.000910      0.003249     -0.000457
     -3.47527     -2.10960     13.64276        -0.001128      0.001660     -0.001256
     -3.31494      8.99378      6.77902        -0.001023      0.000618      0.001300
     -5.29532      5.34170     13.63967        -0.001311     -0.001732      0.000422
      5.83592      1.54246      6.79193         0.000013     -0.001073     -0.000508
      3.84918     -2.12874     13.67013        -0.001142     -0.000653      0.001704
      4.02406      9.06830      6.75758        -0.000081     -0.000504     -0.000813
      2.02537      5.41704     13.62561        -0.000510     -0.000138     -0.000336
      4.85523     -1.05827      2.12164        -0.001180      0.000779      0.001053
      2.84399     -4.63926      8.92822         0.000106      0.001507      0.000090
      3.05744      6.46437      2.09451        -0.001249      0.000987      0.000320
      1.09241      2.88113      8.99408         0.000557      0.001471      0.001415
     12.18644     -1.07039      2.10732        -0.000076      0.000481      0.000633
     10.19733     -4.75896      9.02505        -0.000481     -0.002193      0.001308
     10.38111      6.44118      2.11318        -0.000605     -0.001137      0.000351
      8.39372      2.76181      9.01846         0.000929     -0.003537      0.000780
     -1.33474      4.92052      4.76639         0.001691      0.004025     -0.002043
     -3.31551      1.29117     11.62854         0.001483      0.001029     -0.001478
     -3.06462     12.47446      4.76854         0.009833      0.006580      0.003552
     -5.10158      8.82638     11.61188         0.000172      0.000230     -0.000698
      5.99019      4.93435      4.77892        -0.000173     -0.001258     -0.000719
      4.02843      1.29142     11.64924        -0.000670      0.001236      0.000104
      8.00013     -2.49298      4.73177         0.003861     -0.000517     -0.001699
      2.21823      8.80187     11.64856        -0.000447      0.001953      0.000391
      3.63773     -0.05314      4.27521        -0.002155     -0.000925     -0.000235
      1.74889     -3.95057     11.21762        -0.000541      0.000305      0.000340
      1.92178      7.26482      4.33398         0.000715      0.000137      0.000350
     -0.07381      3.64508     11.22411        -0.001017      0.000785      0.000758
     11.05628     -0.27116      4.34431         0.000255     -0.001246      0.000215
      9.03321     -3.89988     11.22349        -0.001780     -0.000937      0.000803
      9.24857      7.26714      4.33857        -0.001057     -0.001251      0.000683
      7.25094      3.60986     11.22430         0.000038     -0.001702      0.001828
     -0.17278      4.12320      2.54385         0.000394      0.000733     -0.001322
     -2.15663      0.49117      9.40940         0.002063      0.000155     -0.001149
     -2.09766     11.59285      2.49740        -0.002018      0.000623      0.000445
     -3.96039      7.93666      9.42283         0.000685     -0.000984      0.000469
      7.11764      4.10846      2.55618        -0.001595     -0.000441      0.001069
      5.18693      0.46107      9.44097        -0.000812      0.000160     -0.000752
      5.43646     11.61321      2.51882         0.000504     -0.001944     -0.000932
      3.34207      8.00967      9.40300        -0.000436     -0.000168     -0.000472
      3.65449      3.90940      1.72921        -0.000989      0.000064      0.000071
      1.57658      0.28935      8.73106         0.001978      0.001659     -0.000145
      1.86036     11.40435      1.76417        -0.002449     -0.001317      0.000131
     -0.16898      7.80640      8.61135        -0.000119      0.001591     -0.000438
     11.00264      3.87942      1.75815        -0.000403     -0.000852     -0.000471
      9.12984      0.23284      8.66253         0.001732     -0.001320      0.000249
      9.19280     11.41253      1.73645        -0.000520      0.000299     -0.001226
      7.20642      7.73099      8.65137         0.002319     -0.001657     -0.000206
     -0.11181     -0.00723      5.12516         0.000452      0.001911      0.002729
     -2.13833     -3.64806     11.95814        -0.000587     -0.000085     -0.000538
     -1.94299      7.47904      5.10788        -0.001909      0.003233     -0.000943
     -3.89680      3.84539     11.98842        -0.000169     -0.000754      0.001057
      7.19256     -0.03248      5.14759         0.000757     -0.000259      0.000666
      5.19452     -3.68667     12.02443        -0.000464     -0.000398      0.000234
      5.38665      7.49737      5.13073         0.000250     -0.001436     -0.000273
      3.39977      3.85056     11.99521         0.000173      0.001298     -0.000532
      1.30480      4.54395      4.74302         0.001207     -0.000536     -0.000468
     -0.67924      0.89965     11.60751         0.000477      0.000634      0.000468
     -0.45896     11.84777      4.59641         0.006560     -0.002408     -0.006277
     -2.47054      8.35808     11.62137        -0.001961      0.000137      0.000934
      8.62814      4.53060      4.72680         0.000595     -0.000667     -0.000872
      6.66373      0.85925     11.62977        -0.000245     -0.001187      0.000957
      6.96906     11.99607      4.70324         0.001682     -0.001508     -0.003358
      4.84825      8.38959     11.59072        -0.000376      0.000262      0.000602
      2.22295     -0.66839      2.07291        -0.000941      0.000421     -0.001780
      0.20741     -4.36131      9.05356        -0.000064      0.000309      0.000819
      0.42297      6.86297      2.14908        -0.000147      0.001334      0.001094
     -1.55174      3.23118      9.02707        -0.000404      0.000632      0.000374
      9.55340     -0.66582      2.15303        -0.000471     -0.001025      0.000209
      7.57384     -4.29232      9.01288         0.001020      0.000200     -0.000264
      7.74420      6.84680      2.16321        -0.000508      0.000582      0.000868
      5.75524      3.19929      9.04223        -0.000065     -0.001170      0.001110
      1.15498      1.77978      6.60490        -0.000783      0.003219      0.000079
     -0.82220     -1.87086     13.42387        -0.000315      0.000197     -0.000073
     -0.67766      9.30114      6.53081        -0.001000      0.001747     -0.000808
     -2.63051      5.63018     13.46330        -0.001610      0.000663      0.000335
      8.49518      1.74275      6.59529         0.000247     -0.000816      0.000943
      6.50481     -1.89858     13.45284        -0.000347      0.000619      0.000059
      6.68167      9.26794      6.58882         0.000501     -0.000013      0.000850
      4.68116      5.64426     13.43625        -0.000593      0.001415     -0.000166
      2.35973      2.15128      0.26051        -0.001759      0.000380     -0.000459
      0.41317     -1.51248      7.20442        -0.002146      0.002823      0.001665
      0.58459      9.61930      0.29877        -0.000256     -0.002520     -0.001804
     -1.42356      5.96908      7.18607        -0.000748      0.003524     -0.001951
      9.70609      2.08470      0.32175        -0.000804     -0.000782      0.000037
      7.86039     -1.52207      7.18878         0.000816     -0.000478     -0.000540
      7.89349      9.62407      0.30610         0.000562     -0.000213      0.000274
      5.91064      5.96073      7.19605         0.000584     -0.000881      0.001514
      3.84928     -1.56515      5.49478         0.000922     -0.001697     -0.001310
 -----------------------------------------------------------------------------------
    total drift:                                0.082080      0.060867      0.056032


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49965309 eV

  energy  without entropy=    -2093.49965309  energy(sigma->0) =    -2093.49965309

 d Force = 0.1688987E-04[ 0.856E-05, 0.252E-04]  d Energy = 0.1718188E-04-0.292E-06
 d Force = 0.8583558E-02[ 0.857E-02, 0.860E-02]  d Ewald  = 0.8583639E-02-0.810E-07


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


    POTLOK:  cpu time      2.8715: real time      2.8816


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.657E-04   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6280
 eigenvalue spectrum of G is  5.9413  0.2054  0.2054  0.1600


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


    WAVPRE:  cpu time      0.0202: real time      0.0705
    FEWALD:  cpu time      0.0123: real time      0.0124

 real space projection operators:
  total allocation   :      20739.08 KBytes
  max/ min on nodes  :       1243.65        469.49

    ORTHCH:  cpu time      0.5859: real time      0.5889
    POTLOK:  cpu time      2.8737: real time      2.8844
    EDDIAG:  cpu time    280.9513: real time    282.4076
    CHARGE:  cpu time      0.1728: real time      0.1736
 writing wavefunctions
     LOOP+:  cpu time   4095.3725: real time   4131.9321


--------------------------------------- Ionic step       29  -------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1768: real time      0.1776
    SETDIJ:  cpu time      2.6841: real time      2.6939
    TRIAL :  cpu time    286.4090: real time    287.8971
    CORREC:  cpu time    284.3147: real time    285.7071
    CHARGE:  cpu time      0.1715: real time      0.1723
    --------------------------------------------
      LOOP:  cpu time    573.7690: real time    576.6617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5969095E-05  (-0.9612337E-05)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299313 magnetization       2.8715335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.74046536
  -Hartree energ DENC   =    -27092.47751618
  -exchange      EXHF   =      4808.53107176
  -V(xc)+E(xc)   XCENC  =      1971.02075482
  PAW double counting   =    319222.19225165  -318344.57956937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22389281
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49964640 eV

  energy without entropy =    -2093.49964640  energy(sigma->0) =    -2093.49964640
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1825: real time      0.1834
    SETDIJ:  cpu time      2.6817: real time      2.6904
    TRIAL :  cpu time    281.5369: real time    282.9075
    CORREC:  cpu time    284.2018: real time    285.5728
    CHARGE:  cpu time      0.1719: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time    568.7849: real time    571.5396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9615721E-05  (-0.1846032E-05)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299364 magnetization       2.8715333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.74046536
  -Hartree energ DENC   =    -27092.47438429
  -exchange      EXHF   =      4808.53082123
  -V(xc)+E(xc)   XCENC  =      1971.02064492
  PAW double counting   =    319222.10452325  -318344.49186454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22665032
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49965602 eV

  energy without entropy =    -2093.49965602  energy(sigma->0) =    -2093.49965602
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1822: real time      0.1830
    SETDIJ:  cpu time      2.6843: real time      2.6929
    TRIAL :  cpu time    379.9454: real time    389.2477
    CORREC:  cpu time    358.8506: real time    367.7030
    CHARGE:  cpu time      1.1079: real time      1.1122
    --------------------------------------------
      LOOP:  cpu time    742.7714: real time    760.9463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1845976E-05  (-0.4772099E-06)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299424 magnetization       2.8715342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.74046536
  -Hartree energ DENC   =    -27092.47587802
  -exchange      EXHF   =      4808.53102210
  -V(xc)+E(xc)   XCENC  =      1971.02073270
  PAW double counting   =    319222.20349638  -318344.59078486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22549990
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49965786 eV

  energy without entropy =    -2093.49965786  energy(sigma->0) =    -2093.49965786
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2613: real time      0.2624
    SETDIJ:  cpu time      2.6869: real time      2.6961
    TRIAL :  cpu time    280.7307: real time    281.9767
    CORREC:  cpu time    282.2115: real time    283.4980
    EDDIAG:  cpu time    278.3126: real time    279.5602
    CHARGE:  cpu time      0.1744: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time    844.4483: real time    848.2426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4760395E-06  (-0.1318425E-06)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299427 magnetization       2.8715343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.74046536
  -Hartree energ DENC   =    -27092.47575988
  -exchange      EXHF   =      4808.53102973
  -V(xc)+E(xc)   XCENC  =      1971.02074491
  PAW double counting   =    319222.26540839  -318344.65274833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22560518
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49965834 eV

  energy without entropy =    -2093.49965834  energy(sigma->0) =    -2093.49965834
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9670


 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  -5.0354       2  -5.2477       3  -4.6991       4  -5.3181       5  -5.3599
       6  -5.3617       7  -5.2086       8  -5.3656       9  -5.3320      10  -5.2383
      11  -5.2825      12  -5.3389      13  -5.3472      14  -4.7273      15  -5.3489
      16  -5.3454      17 -70.7505      18 -70.8660      19 -70.9338      20 -70.8041
      21 -70.9003      22 -70.9070      23 -70.9034      24 -70.9338      25 -70.9013
      26 -70.7001      27 -70.8046      28 -70.9160      29 -70.8035      30 -70.9160
      31 -70.8559      32 -82.1249      33 -82.0207      34 -82.0557      35 -82.0580
      36 -82.1777      37 -82.1279      38 -82.1183      39 -82.0804      40 -81.8728
      41 -82.1350      42 -82.1106      43 -82.1400      44 -81.3987      45 -82.1360
      46 -82.1308      47 -82.1695      48 -81.9127      49 -81.4327      50 -82.1039
      51 -82.1249      52 -82.1560      53 -81.9501      54 -82.1446      55 -82.1406
      56 -82.0488      57 -82.1685      58 -81.9821      59 -82.0956      60 -82.0047
      61 -82.1177      62 -82.0707      63 -82.1625      64 -81.1451      65 -81.6025
      66 -81.7558      67 -81.8028      68 -81.7868      69 -81.7444      70 -81.8294
      71 -81.8022      72 -81.7680      73 -81.7886      74 -81.0914      75 -81.8099
      76 -81.7897      77 -81.7665      78 -81.6456      79 -81.7983      80 -63.3487
      81 -63.5727      82 -63.5659      83 -63.5844      84 -62.2057      85 -63.5665
      86 -63.5316      87 -63.5934      88 -63.5810      89 -63.4620      90 -63.5322
      91 -63.4114      92 -63.5943      93 -63.5651      94 -63.4965      95 -63.4999
      96 -64.0253      97 -64.0632      98 -64.3405      99 -64.3936     100 -64.3951
     101 -64.3113     102 -64.4093     103 -64.4178     104 -64.3406     105 -64.3993
     106 -64.0839     107 -64.3975     108 -64.3285     109 -64.3543     110 -64.3136
     111 -64.4157     112 -63.3669     113 -62.2038     114 -63.4779     115 -63.4519
     116 -63.4988     117 -63.3848     118 -63.4747     119 -63.4995     120 -63.4366
     121 -63.5149     122 -63.3746     123 -63.3871     124 -63.3406     125 -63.4613
     126 -63.3622     127 -63.4972     128 -64.0161     129 -64.1515     130 -64.2685
     131 -64.2318     132 -64.2627     133 -64.2228     134 -64.3157     135 -64.2896
     136 -64.2713     137 -64.2843     138 -63.9279     139 -64.3078     140 -64.2651
     141 -64.2895     142 -63.9231     143 -64.2734     144 -62.0234     145 -63.0984
     146 -63.1735     147 -63.2917     148 -63.2294     149 -63.2198     150 -63.2667
     151 -63.2716     152 -63.2589     153 -63.2431     154 -62.9257     155 -63.2513
     156 -63.2472     157 -63.1582     158 -63.1978     159 -63.2186     160 -64.2102
     161 -64.0131     162 -64.2058     163 -64.2033     164 -64.3114     165 -64.2264
     166 -64.2647     167 -64.2691     168 -64.1222     169 -64.2962     170 -64.1967
     171 -64.2773     172 -63.9659     173 -64.2512     174 -64.2481     175 -64.3189
     176 -63.1974     177 -63.2537     178 -61.9106     179 -63.2645     180 -63.2451
     181 -63.2454     182 -63.1400     183 -63.2507     184 -62.9651     185 -63.1406
     186 -63.2342     187 -63.2657     188 -63.2247     189 -63.1554     190 -63.2624
     191 -63.2045     192 -64.2578     193 -64.3885     194 -64.1957     195 -64.3258
     196 -64.3085     197 -64.3668     198 -64.2934     199 -64.3724     200 -64.3095
     201 -64.0538     202 -64.3631     203 -64.3397     204 -64.3558     205 -63.9968
     206 -64.3783     207 -64.3641     208 -36.5499



 E-fermi :   2.3200     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2950959727

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7819      1.00000
      3     -23.7384      1.00000
      4     -23.6812      1.00000
      5     -23.6706      1.00000
      6     -23.6445      1.00000
      7     -23.5525      1.00000
      8     -23.5020      1.00000
      9     -23.4012      1.00000
     10     -23.3692      1.00000
     11     -23.3398      1.00000
     12     -23.3125      1.00000
     13     -23.2931      1.00000
     14     -23.2600      1.00000
     15     -23.2325      1.00000
     16     -23.2151      1.00000
     17     -23.1045      1.00000
     18     -23.0721      1.00000
     19     -23.0507      1.00000
     20     -23.0371      1.00000
     21     -23.0275      1.00000
     22     -23.0090      1.00000
     23     -23.0004      1.00000
     24     -22.9741      1.00000
     25     -22.9216      1.00000
     26     -22.8889      1.00000
     27     -22.8766      1.00000
     28     -22.8697      1.00000
     29     -22.6588      1.00000
     30     -22.6076      1.00000
     31     -22.5790      1.00000
     32     -22.5185      1.00000
     33     -22.4802      1.00000
     34     -22.4267      1.00000
     35     -22.4089      1.00000
     36     -22.3730      1.00000
     37     -22.3614      1.00000
     38     -22.3302      1.00000
     39     -22.3055      1.00000
     40     -22.2954      1.00000
     41     -22.2833      1.00000
     42     -22.2715      1.00000
     43     -22.2316      1.00000
     44     -22.1957      1.00000
     45     -21.9340      1.00000
     46     -21.9298      1.00000
     47     -21.9293      1.00000
     48     -21.9189      1.00000
     49     -21.9132      1.00000
     50     -21.9116      1.00000
     51     -21.8966      1.00000
     52     -21.8948      1.00000
     53     -21.8929      1.00000
     54     -21.8927      1.00000
     55     -21.8727      1.00000
     56     -21.8707      1.00000
     57     -21.8512      1.00000
     58     -21.8175      1.00000
     59     -21.7749      1.00000
     60     -21.7592      1.00000
     61     -21.7388      1.00000
     62     -21.7259      1.00000
     63     -21.7076      1.00000
     64     -21.6901      1.00000
     65     -21.6300      1.00000
     66     -21.5863      1.00000
     67     -21.5684      1.00000
     68     -21.5602      1.00000
     69     -21.5441      1.00000
     70     -21.4863      1.00000
     71     -21.4712      1.00000
     72     -21.4648      1.00000
     73     -21.4550      1.00000
     74     -21.4422      1.00000
     75     -21.4312      1.00000
     76     -21.4106      1.00000
     77     -21.3842      1.00000
     78     -21.3698      1.00000
     79     -21.3496      1.00000
     80     -21.3059      1.00000
     81     -21.2555      1.00000
     82     -21.2172      1.00000
     83     -21.1929      1.00000
     84     -21.1629      1.00000
     85     -21.1427      1.00000
     86     -21.1388      1.00000
     87     -21.1304      1.00000
     88     -21.1084      1.00000
     89     -21.1043      1.00000
     90     -21.0945      1.00000
     91     -21.0874      1.00000
     92     -21.0767      1.00000
     93     -21.0706      1.00000
     94     -21.0577      1.00000
     95     -21.0492      1.00000
     96     -21.0450      1.00000
     97     -21.0377      1.00000
     98     -21.0262      1.00000
     99     -21.0203      1.00000
    100     -21.0161      1.00000
    101     -21.0077      1.00000
    102     -20.9860      1.00000
    103     -20.9818      1.00000
    104     -20.9804      1.00000
    105     -20.9613      1.00000
    106     -20.9534      1.00000
    107     -20.9354      1.00000
    108     -20.9082      1.00000
    109     -20.8532      1.00000
    110     -20.8476      1.00000
    111     -20.8193      1.00000
    112     -20.8180      1.00000
    113     -20.8034      1.00000
    114     -20.7993      1.00000
    115     -20.7880      1.00000
    116     -20.7407      1.00000
    117     -20.6863      1.00000
    118     -20.6742      1.00000
    119     -20.6429      1.00000
    120     -20.6337      1.00000
    121     -20.6207      1.00000
    122     -20.6198      1.00000
    123     -20.6154      1.00000
    124     -20.6036      1.00000
    125     -20.0033      1.00000
    126     -19.8944      1.00000
    127     -19.7272      1.00000
    128     -19.5787      1.00000
    129     -13.6475      1.00000
    130     -13.6408      1.00000
    131     -13.6381      1.00000
    132     -13.6265      1.00000
    133     -13.6233      1.00000
    134     -13.6222      1.00000
    135     -13.6201      1.00000
    136     -13.6170      1.00000
    137     -13.6131      1.00000
    138     -13.6115      1.00000
    139     -13.6092      1.00000
    140     -13.6030      1.00000
    141     -13.5999      1.00000
    142     -13.5981      1.00000
    143     -13.5927      1.00000
    144     -13.5903      1.00000
    145     -13.5808      1.00000
    146     -13.5746      1.00000
    147     -13.5717      1.00000
    148     -13.5684      1.00000
    149     -13.5652      1.00000
    150     -13.5642      1.00000
    151     -13.5539      1.00000
    152     -13.5499      1.00000
    153     -13.5487      1.00000
    154     -13.5425      1.00000
    155     -13.5355      1.00000
    156     -13.5347      1.00000
    157     -13.5296      1.00000
    158     -13.5278      1.00000
    159     -13.5204      1.00000
    160     -13.4994      1.00000
    161     -13.4960      1.00000
    162     -13.4874      1.00000
    163     -13.4834      1.00000
    164     -13.4657      1.00000
    165     -13.4626      1.00000
    166     -13.4435      1.00000
    167     -13.4143      1.00000
    168     -13.3308      1.00000
    169     -13.3123      1.00000
    170     -13.2193      1.00000
    171     -13.0355      1.00000
    172     -13.0093      1.00000
    173     -12.9882      1.00000
    174     -12.9847      1.00000
    175     -12.9504      1.00000
    176     -12.9038      1.00000
    177     -11.5981      1.00000
    178     -11.4493      1.00000
    179     -11.4223      1.00000
    180     -11.3084      1.00000
    181     -11.0278      1.00000
    182     -10.9178      1.00000
    183     -10.8882      1.00000
    184     -10.8253      1.00000
    185     -10.7847      1.00000
    186     -10.7799      1.00000
    187     -10.7255      1.00000
    188     -10.6891      1.00000
    189     -10.6186      1.00000
    190     -10.5934      1.00000
    191     -10.5796      1.00000
    192     -10.4522      1.00000
    193     -10.2026      1.00000
    194     -10.1370      1.00000
    195     -10.0957      1.00000
    196     -10.0708      1.00000
    197     -10.0080      1.00000
    198      -9.9856      1.00000
    199      -9.9542      1.00000
    200      -9.8978      1.00000
    201      -9.8687      1.00000
    202      -9.8279      1.00000
    203      -9.7773      1.00000
    204      -9.7182      1.00000
    205      -9.2612      1.00000
    206      -9.0906      1.00000
    207      -8.9771      1.00000
    208      -8.9735      1.00000
    209      -8.9417      1.00000
    210      -8.9052      1.00000
    211      -8.8728      1.00000
    212      -8.8368      1.00000
    213      -8.8027      1.00000
    214      -8.7739      1.00000
    215      -8.7247      1.00000
    216      -8.6683      1.00000
    217      -8.5826      1.00000
    218      -8.4866      1.00000
    219      -8.4144      1.00000
    220      -8.3905      1.00000
    221      -8.2253      1.00000
    222      -8.1683      1.00000
    223      -8.1207      1.00000
    224      -8.0661      1.00000
    225      -8.0391      1.00000
    226      -8.0303      1.00000
    227      -8.0129      1.00000
    228      -8.0088      1.00000
    229      -7.9808      1.00000
    230      -7.9609      1.00000
    231      -7.9474      1.00000
    232      -7.9265      1.00000
    233      -7.8888      1.00000
    234      -7.8803      1.00000
    235      -7.8648      1.00000
    236      -7.8538      1.00000
    237      -7.8289      1.00000
    238      -7.8055      1.00000
    239      -7.7679      1.00000
    240      -7.7481      1.00000
    241      -7.7230      1.00000
    242      -7.7128      1.00000
    243      -7.6501      1.00000
    244      -7.6136      1.00000
    245      -7.6039      1.00000
    246      -7.5646      1.00000
    247      -7.5399      1.00000
    248      -7.5070      1.00000
    249      -7.4897      1.00000
    250      -7.4721      1.00000
    251      -7.4539      1.00000
    252      -7.3903      1.00000
    253      -7.3353      1.00000
    254      -7.3084      1.00000
    255      -7.2941      1.00000
    256      -6.9027      1.00000
    257      -6.8975      1.00000
    258      -6.8743      1.00000
    259      -6.8593      1.00000
    260      -6.8486      1.00000
    261      -6.8380      1.00000
    262      -6.8130      1.00000
    263      -6.8022      1.00000
    264      -6.7837      1.00000
    265      -6.7626      1.00000
    266      -6.7119      1.00000
    267      -6.7026      1.00000
    268      -6.6704      1.00000
    269      -6.6628      1.00000
    270      -6.6522      1.00000
    271      -6.6363      1.00000
    272      -6.6104      1.00000
    273      -6.5880      1.00000
    274      -6.5601      1.00000
    275      -6.5140      1.00000
    276      -6.4983      1.00000
    277      -6.4819      1.00000
    278      -6.4619      1.00000
    279      -6.4507      1.00000
    280      -6.4304      1.00000
    281      -6.4153      1.00000
    282      -6.4002      1.00000
    283      -6.3844      1.00000
    284      -6.3519      1.00000
    285      -6.3324      1.00000
    286      -6.3294      1.00000
    287      -6.3105      1.00000
    288      -6.3018      1.00000
    289      -6.2675      1.00000
    290      -6.2311      1.00000
    291      -6.2219      1.00000
    292      -6.2116      1.00000
    293      -6.1954      1.00000
    294      -6.1791      1.00000
    295      -6.1589      1.00000
    296      -6.1461      1.00000
    297      -6.1327      1.00000
    298      -6.0887      1.00000
    299      -6.0732      1.00000
    300      -6.0561      1.00000
    301      -6.0128      1.00000
    302      -5.9473      1.00000
    303      -5.9181      1.00000
    304      -5.9075      1.00000
    305      -5.8480      1.00000
    306      -5.8348      1.00000
    307      -5.7957      1.00000
    308      -5.7526      1.00000
    309      -5.7092      1.00000
    310      -5.6668      1.00000
    311      -5.6351      1.00000
    312      -5.5724      1.00000
    313      -5.5386      1.00000
    314      -5.5284      1.00000
    315      -5.4993      1.00000
    316      -5.4821      1.00000
    317      -5.4560      1.00000
    318      -5.4323      1.00000
    319      -5.4191      1.00000
    320      -5.4083      1.00000
    321      -5.3811      1.00000
    322      -5.3641      1.00000
    323      -5.3301      1.00000
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    325      -5.2667      1.00000
    326      -5.2515      1.00000
    327      -5.2231      1.00000
    328      -5.1947      1.00000
    329      -5.1775      1.00000
    330      -5.1416      1.00000
    331      -5.1185      1.00000
    332      -5.0745      1.00000
    333      -5.0658      1.00000
    334      -5.0576      1.00000
    335      -5.0370      1.00000
    336      -5.0215      1.00000
    337      -5.0097      1.00000
    338      -4.9920      1.00000
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    340      -4.9561      1.00000
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    344      -4.8779      1.00000
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    425      -3.6826      1.00000
    426      -3.6659      1.00000
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    678      10.6295      0.00000
    679      10.6671      0.00000
    680      10.6859      0.00000
 Fermi energy:         2.3199909303

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7818      1.00000
      3     -23.7383      1.00000
      4     -23.6808      1.00000
      5     -23.6706      1.00000
      6     -23.6444      1.00000
      7     -23.5520      1.00000
      8     -23.5013      1.00000
      9     -23.4012      1.00000
     10     -23.3692      1.00000
     11     -23.3398      1.00000
     12     -23.3122      1.00000
     13     -23.2926      1.00000
     14     -23.2597      1.00000
     15     -23.2320      1.00000
     16     -23.2138      1.00000
     17     -23.1045      1.00000
     18     -23.0721      1.00000
     19     -23.0506      1.00000
     20     -23.0370      1.00000
     21     -23.0273      1.00000
     22     -23.0079      1.00000
     23     -23.0002      1.00000
     24     -22.9739      1.00000
     25     -22.9204      1.00000
     26     -22.8878      1.00000
     27     -22.8746      1.00000
     28     -22.8673      1.00000
     29     -22.6587      1.00000
     30     -22.6070      1.00000
     31     -22.5788      1.00000
     32     -22.5176      1.00000
     33     -22.4801      1.00000
     34     -22.4265      1.00000
     35     -22.4089      1.00000
     36     -22.3730      1.00000
     37     -22.3612      1.00000
     38     -22.3295      1.00000
     39     -22.3048      1.00000
     40     -22.2945      1.00000
     41     -22.2811      1.00000
     42     -22.2701      1.00000
     43     -22.2298      1.00000
     44     -22.1934      1.00000
     45     -21.9340      1.00000
     46     -21.9298      1.00000
     47     -21.9293      1.00000
     48     -21.9189      1.00000
     49     -21.9132      1.00000
     50     -21.9116      1.00000
     51     -21.8966      1.00000
     52     -21.8948      1.00000
     53     -21.8929      1.00000
     54     -21.8927      1.00000
     55     -21.8727      1.00000
     56     -21.8707      1.00000
     57     -21.8511      1.00000
     58     -21.8175      1.00000
     59     -21.7746      1.00000
     60     -21.7583      1.00000
     61     -21.7380      1.00000
     62     -21.7249      1.00000
     63     -21.7065      1.00000
     64     -21.6894      1.00000
     65     -21.6288      1.00000
     66     -21.5861      1.00000
     67     -21.5683      1.00000
     68     -21.5600      1.00000
     69     -21.5439      1.00000
     70     -21.4860      1.00000
     71     -21.4711      1.00000
     72     -21.4647      1.00000
     73     -21.4549      1.00000
     74     -21.4421      1.00000
     75     -21.4311      1.00000
     76     -21.4105      1.00000
     77     -21.3841      1.00000
     78     -21.3696      1.00000
     79     -21.3494      1.00000
     80     -21.3057      1.00000
     81     -21.2553      1.00000
     82     -21.2171      1.00000
     83     -21.1929      1.00000
     84     -21.1628      1.00000
     85     -21.1427      1.00000
     86     -21.1388      1.00000
     87     -21.1302      1.00000
     88     -21.1084      1.00000
     89     -21.1042      1.00000
     90     -21.0943      1.00000
     91     -21.0874      1.00000
     92     -21.0765      1.00000
     93     -21.0705      1.00000
     94     -21.0577      1.00000
     95     -21.0491      1.00000
     96     -21.0449      1.00000
     97     -21.0376      1.00000
     98     -21.0261      1.00000
     99     -21.0202      1.00000
    100     -21.0160      1.00000
    101     -21.0075      1.00000
    102     -20.9859      1.00000
    103     -20.9817      1.00000
    104     -20.9800      1.00000
    105     -20.9608      1.00000
    106     -20.9531      1.00000
    107     -20.9349      1.00000
    108     -20.9079      1.00000
    109     -20.8531      1.00000
    110     -20.8476      1.00000
    111     -20.8192      1.00000
    112     -20.8179      1.00000
    113     -20.8033      1.00000
    114     -20.7991      1.00000
    115     -20.7879      1.00000
    116     -20.7371      1.00000
    117     -20.6863      1.00000
    118     -20.6742      1.00000
    119     -20.6429      1.00000
    120     -20.6337      1.00000
    121     -20.6206      1.00000
    122     -20.6192      1.00000
    123     -20.6154      1.00000
    124     -20.5988      1.00000
    125     -19.9000      1.00000
    126     -19.7864      1.00000
    127     -19.6175      1.00000
    128     -19.4656      1.00000
    129     -13.6475      1.00000
    130     -13.6408      1.00000
    131     -13.6381      1.00000
    132     -13.6265      1.00000
    133     -13.6233      1.00000
    134     -13.6222      1.00000
    135     -13.6201      1.00000
    136     -13.6170      1.00000
    137     -13.6131      1.00000
    138     -13.6115      1.00000
    139     -13.6092      1.00000
    140     -13.6030      1.00000
    141     -13.5999      1.00000
    142     -13.5981      1.00000
    143     -13.5927      1.00000
    144     -13.5903      1.00000
    145     -13.5808      1.00000
    146     -13.5746      1.00000
    147     -13.5717      1.00000
    148     -13.5684      1.00000
    149     -13.5652      1.00000
    150     -13.5642      1.00000
    151     -13.5539      1.00000
    152     -13.5499      1.00000
    153     -13.5487      1.00000
    154     -13.5425      1.00000
    155     -13.5355      1.00000
    156     -13.5347      1.00000
    157     -13.5296      1.00000
    158     -13.5278      1.00000
    159     -13.5204      1.00000
    160     -13.4994      1.00000
    161     -13.4960      1.00000
    162     -13.4874      1.00000
    163     -13.4834      1.00000
    164     -13.4657      1.00000
    165     -13.4626      1.00000
    166     -13.4435      1.00000
    167     -13.4142      1.00000
    168     -13.3304      1.00000
    169     -13.3119      1.00000
    170     -13.2181      1.00000
    171     -13.0355      1.00000
    172     -13.0094      1.00000
    173     -12.9881      1.00000
    174     -12.9847      1.00000
    175     -12.9503      1.00000
    176     -12.9038      1.00000
    177     -11.5978      1.00000
    178     -11.4485      1.00000
    179     -11.4217      1.00000
    180     -11.3071      1.00000
    181     -11.0278      1.00000
    182     -10.9167      1.00000
    183     -10.8881      1.00000
    184     -10.8249      1.00000
    185     -10.7845      1.00000
    186     -10.7786      1.00000
    187     -10.7241      1.00000
    188     -10.6885      1.00000
    189     -10.6169      1.00000
    190     -10.5915      1.00000
    191     -10.5780      1.00000
    192     -10.4496      1.00000
    193     -10.2024      1.00000
    194     -10.1351      1.00000
    195     -10.0952      1.00000
    196     -10.0678      1.00000
    197     -10.0079      1.00000
    198      -9.9833      1.00000
    199      -9.9517      1.00000
    200      -9.8976      1.00000
    201      -9.8646      1.00000
    202      -9.8275      1.00000
    203      -9.7736      1.00000
    204      -9.7149      1.00000
    205      -9.2600      1.00000
    206      -9.0896      1.00000
    207      -8.9769      1.00000
    208      -8.9731      1.00000
    209      -8.9413      1.00000
    210      -8.9051      1.00000
    211      -8.8719      1.00000
    212      -8.8329      1.00000
    213      -8.8013      1.00000
    214      -8.7713      1.00000
    215      -8.7205      1.00000
    216      -8.6659      1.00000
    217      -8.5788      1.00000
    218      -8.4856      1.00000
    219      -8.4121      1.00000
    220      -8.3887      1.00000
    221      -8.2236      1.00000
    222      -8.1659      1.00000
    223      -8.1201      1.00000
    224      -8.0659      1.00000
    225      -8.0391      1.00000
    226      -8.0301      1.00000
    227      -8.0125      1.00000
    228      -8.0087      1.00000
    229      -7.9803      1.00000
    230      -7.9594      1.00000
    231      -7.9471      1.00000
    232      -7.9258      1.00000
    233      -7.8884      1.00000
    234      -7.8800      1.00000
    235      -7.8645      1.00000
    236      -7.8531      1.00000
    237      -7.8269      1.00000
    238      -7.8046      1.00000
    239      -7.7665      1.00000
    240      -7.7479      1.00000
    241      -7.7211      1.00000
    242      -7.7109      1.00000
    243      -7.6493      1.00000
    244      -7.6124      1.00000
    245      -7.6036      1.00000
    246      -7.5637      1.00000
    247      -7.5392      1.00000
    248      -7.5061      1.00000
    249      -7.4894      1.00000
    250      -7.4716      1.00000
    251      -7.4529      1.00000
    252      -7.3846      1.00000
    253      -7.3322      1.00000
    254      -7.3055      1.00000
    255      -7.2914      1.00000
    256      -6.9026      1.00000
    257      -6.8974      1.00000
    258      -6.8742      1.00000
    259      -6.8590      1.00000
    260      -6.8482      1.00000
    261      -6.8379      1.00000
    262      -6.8128      1.00000
    263      -6.8016      1.00000
    264      -6.7833      1.00000
    265      -6.7621      1.00000
    266      -6.7114      1.00000
    267      -6.7018      1.00000
    268      -6.6698      1.00000
    269      -6.6620      1.00000
    270      -6.6518      1.00000
    271      -6.6356      1.00000
    272      -6.6099      1.00000
    273      -6.5849      1.00000
    274      -6.5591      1.00000
    275      -6.5127      1.00000
    276      -6.4980      1.00000
    277      -6.4816      1.00000
    278      -6.4598      1.00000
    279      -6.4486      1.00000
    280      -6.4247      1.00000
    281      -6.4132      1.00000
    282      -6.3993      1.00000
    283      -6.3816      1.00000
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    285      -6.3304      1.00000
    286      -6.3284      1.00000
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    288      -6.3007      1.00000
    289      -6.2557      1.00000
    290      -6.2306      1.00000
    291      -6.2208      1.00000
    292      -6.1979      1.00000
    293      -6.1919      1.00000
    294      -6.1778      1.00000
    295      -6.1574      1.00000
    296      -6.1342      1.00000
    297      -6.1285      1.00000
    298      -6.0839      1.00000
    299      -6.0615      1.00000
    300      -6.0196      1.00000
    301      -5.9852      1.00000
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    310      -5.6616      1.00000
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    313      -5.5032      1.00000
    314      -5.4934      1.00000
    315      -5.4751      1.00000
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    317      -5.4383      1.00000
    318      -5.4190      1.00000
    319      -5.3981      1.00000
    320      -5.3819      1.00000
    321      -5.3588      1.00000
    322      -5.3369      1.00000
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    331      -5.0930      1.00000
    332      -5.0665      1.00000
    333      -5.0559      1.00000
    334      -5.0316      1.00000
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    345      -4.8510      1.00000
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    347      -4.8359      1.00000
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    353      -4.7500      1.00000
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    355      -4.7338      1.00000
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    357      -4.7078      1.00000
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    381      -4.3899      1.00000
    382      -4.3720      1.00000
    383      -4.3371      1.00000
    384      -4.3318      1.00000
    385      -4.3162      1.00000
    386      -4.3008      1.00000
    387      -4.2685      1.00000
    388      -4.2527      1.00000
    389      -4.2429      1.00000
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    400      -4.0759      1.00000
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    403      -4.0101      1.00000
    404      -3.9876      1.00000
    405      -3.9828      1.00000
    406      -3.9662      1.00000
    407      -3.9603      1.00000
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    410      -3.9115      1.00000
    411      -3.8864      1.00000
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    413      -3.8518      1.00000
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    443      -3.4420      1.00000
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    445      -3.4289      1.00000
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    463      -3.2178      1.00000
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    465      -3.1820      1.00000
    466      -3.1669      1.00000
    467      -3.1523      1.00000
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    469      -3.1245      1.00000
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    471      -3.1114      1.00000
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    475      -3.0804      1.00000
    476      -3.0725      1.00000
    477      -3.0570      1.00000
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    482      -2.9870      1.00000
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    485      -2.9530      1.00000
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    500      -2.7804      1.00000
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    503      -2.7444      1.00000
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    517      -2.5586      1.00000
    518      -2.5498      1.00000
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    521      -2.5239      1.00000
    522      -2.5141      1.00000
    523      -2.4913      1.00000
    524      -2.4849      1.00000
    525      -2.4671      1.00000
    526      -2.4557      1.00000
    527      -2.4258      1.00000
    528      -2.4218      1.00000
    529      -2.4093      1.00000
    530      -2.3856      1.00000
    531      -2.3535      1.00000
    532      -2.3273      1.00000
    533      -2.3124      1.00000
    534      -2.2749      1.00000
    535      -2.2454      1.00000
    536      -2.2354      1.00000
    537      -2.2064      1.00000
    538      -2.1773      1.00000
    539      -2.1297      1.00000
    540      -2.1223      1.00000
    541      -2.1149      1.00000
    542      -2.0755      1.00000
    543      -2.0668      1.00000
    544      -2.0463      1.00000
    545      -2.0330      1.00000
    546      -2.0166      1.00000
    547      -2.0099      1.00000
    548      -1.9964      1.00000
    549      -1.9914      1.00000
    550      -1.9703      1.00000
    551      -1.9505      1.00000
    552      -1.9362      1.00000
    553      -1.9088      1.00000
    554      -1.8797      1.00000
    555      -1.8678      1.00000
    556      -1.7830      1.00000
    557      -1.7369      1.00000
    558      -1.5327      1.00000
    559      -1.3741      1.00000
    560      -1.1572      1.00000
    561       2.0593      1.00000
    562       5.7993      0.00000
    563       7.0545      0.00000
    564       7.0847      0.00000
    565       7.1104      0.00000
    566       7.1552      0.00000
    567       7.1663      0.00000
    568       7.2369      0.00000
    569       7.2964      0.00000
    570       7.3580      0.00000
    571       7.3927      0.00000
    572       7.4706      0.00000
    573       7.5342      0.00000
    574       7.5756      0.00000
    575       7.9026      0.00000
    576       8.2545      0.00000
    577       8.2662      0.00000
    578       8.3162      0.00000
    579       8.3298      0.00000
    580       8.3460      0.00000
    581       8.3793      0.00000
    582       8.4285      0.00000
    583       8.4462      0.00000
    584       8.5012      0.00000
    585       8.5136      0.00000
    586       8.5400      0.00000
    587       8.6089      0.00000
    588       8.6543      0.00000
    589       8.7302      0.00000
    590       8.7412      0.00000
    591       8.7563      0.00000
    592       8.7803      0.00000
    593       8.8475      0.00000
    594       8.8898      0.00000
    595       8.9269      0.00000
    596       8.9633      0.00000
    597       8.9930      0.00000
    598       9.0565      0.00000
    599       9.0671      0.00000
    600       9.1302      0.00000
    601       9.1593      0.00000
    602       9.1701      0.00000
    603       9.2010      0.00000
    604       9.2303      0.00000
    605       9.2419      0.00000
    606       9.2532      0.00000
    607       9.2710      0.00000
    608       9.2888      0.00000
    609       9.2974      0.00000
    610       9.3306      0.00000
    611       9.3423      0.00000
    612       9.3583      0.00000
    613       9.3915      0.00000
    614       9.4141      0.00000
    615       9.4230      0.00000
    616       9.4372      0.00000
    617       9.4653      0.00000
    618       9.4791      0.00000
    619       9.4962      0.00000
    620       9.5134      0.00000
    621       9.5609      0.00000
    622       9.5879      0.00000
    623       9.6156      0.00000
    624       9.6294      0.00000
    625       9.6509      0.00000
    626       9.6685      0.00000
    627       9.6756      0.00000
    628       9.6993      0.00000
    629       9.7141      0.00000
    630       9.7368      0.00000
    631       9.7407      0.00000
    632       9.7515      0.00000
    633       9.7642      0.00000
    634       9.7788      0.00000
    635       9.7869      0.00000
    636       9.8037      0.00000
    637       9.8437      0.00000
    638       9.8682      0.00000
    639       9.8809      0.00000
    640       9.9043      0.00000
    641       9.9105      0.00000
    642       9.9482      0.00000
    643       9.9585      0.00000
    644       9.9878      0.00000
    645      10.0193      0.00000
    646      10.0366      0.00000
    647      10.0746      0.00000
    648      10.0810      0.00000
    649      10.1171      0.00000
    650      10.1545      0.00000
    651      10.1774      0.00000
    652      10.1866      0.00000
    653      10.1954      0.00000
    654      10.2071      0.00000
    655      10.2298      0.00000
    656      10.2571      0.00000
    657      10.2923      0.00000
    658      10.2996      0.00000
    659      10.3090      0.00000
    660      10.3166      0.00000
    661      10.3316      0.00000
    662      10.3557      0.00000
    663      10.3757      0.00000
    664      10.3859      0.00000
    665      10.4226      0.00000
    666      10.4535      0.00000
    667      10.4622      0.00000
    668      10.4804      0.00000
    669      10.5124      0.00000
    670      10.5170      0.00000
    671      10.5413      0.00000
    672      10.5459      0.00000
    673      10.5683      0.00000
    674      10.5814      0.00000
    675      10.6021      0.00000
    676      10.6200      0.00000
    677      10.6261      0.00000
    678      10.6570      0.00000
    679      10.6863      0.00000
    680      10.7028      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.118  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.080
  0.182   2.593  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.118  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.080  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.055   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.689
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.731   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.263
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.305
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.750   0.000   5.306
  138        1.555   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.285
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.294
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001  -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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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        0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.632   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    516.9005: real time    519.1354
    FORNL :  cpu time      0.8247: real time      0.8283
    STRESS:  cpu time      2.4806: real time      2.4915
    FORCOR:  cpu time      0.1945: real time      0.1952
    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  -14574.62547-13305.63362-14593.14332   298.04891  -194.65519   907.26091
  Hartree  8665.83952  9790.15356  8636.48253   186.43808  -162.96014   714.07832
  E(xc)   -3265.50777 -3261.20149 -3264.09486    -1.15403    -0.13373     0.29089
  Local   -9926.88890-12300.79275 -9853.43403  -483.44898   363.83699 -1617.93637
  n-local  -524.24905  -580.52977  -546.45907    14.99570     1.00376    -2.25423
  augment   648.52111   655.88057   648.78052    -3.30020     0.34967    -1.09424
  Kinetic 19640.39317 19656.61246 19643.74027    -6.89011     3.34939    -1.89046
  Fock    -3097.00166 -3093.44166 -3094.37082    -1.13896    -1.44471     1.21382
  -------------------------------------------------------------------------------------
  Total     -36.29867   -41.73233   -25.27839     3.55041     9.34604    -0.33136
  in kB     -19.18896   -22.06141   -13.36319     1.87689     4.94070    -0.17517
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.114E+01 -.446E+02 0.292E+02   -.141E+01 0.429E+02 -.289E+02   0.204E+00 0.123E+01 -.210E+00
   -.366E+01 -.747E+01 0.956E+01   0.330E+01 0.705E+01 -.950E+01   0.272E+00 0.312E+00 -.445E-01
   -.295E+02 0.478E+02 0.330E+02   0.282E+02 -.463E+02 -.323E+02   0.956E+00 -.117E+01 -.504E+00
   0.113E+01 -.113E+02 0.298E+02   -.143E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.796E+01 -.749E+01 0.341E+02   -.818E+01 0.720E+01 -.335E+02   0.159E+00 0.218E+00 -.433E+00
   0.966E+01 -.277E+01 0.210E+02   -.996E+01 0.246E+01 -.207E+02   0.222E+00 0.232E+00 -.292E+00
   0.186E+02 0.323E+01 0.225E+02   -.188E+02 -.327E+01 -.221E+02   0.145E+00 0.292E-01 -.301E+00
   0.833E+01 -.710E+01 0.298E+02   -.861E+01 0.681E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.685E+01 -.485E+01 -.216E+02   -.635E+01 0.487E+01 0.212E+02   -.364E+00 -.885E-02 0.306E+00
   0.803E+01 0.114E+02 -.311E+02   -.763E+01 -.111E+02 0.304E+02   -.287E+00 -.209E+00 0.526E+00
   -.834E+01 0.210E+02 -.187E+02   0.852E+01 -.204E+02 0.184E+02   -.134E+00 -.439E+00 0.249E+00
   -.430E+00 0.676E+01 -.274E+02   0.778E+00 -.645E+01 0.268E+02   -.257E+00 -.229E+00 0.431E+00
   -.187E+02 -.693E+01 -.168E+02   0.188E+02 0.703E+01 0.166E+02   -.754E-01 -.778E-01 0.176E+00
   -.249E+02 0.204E+02 -.788E+02   0.244E+02 -.197E+02 0.768E+02   0.371E+00 -.556E+00 0.152E+01
   -.267E+01 0.120E+02 -.280E+02   0.296E+01 -.116E+02 0.276E+02   -.216E+00 -.302E+00 0.317E+00
   -.814E+01 -.268E+01 -.252E+02   0.838E+01 0.283E+01 0.246E+02   -.180E+00 -.116E+00 0.421E+00
   -.181E+02 -.748E+00 -.588E+01   0.170E+02 0.108E+01 0.513E+01   0.124E+01 -.343E+00 0.779E+00
   -.135E+02 -.773E+01 -.590E+01   0.128E+02 0.705E+01 0.485E+01   0.721E+00 0.744E+00 0.110E+01
   -.127E+02 -.769E+01 -.674E+01   0.119E+02 0.694E+01 0.605E+01   0.852E+00 0.822E+00 0.716E+00
   -.766E+01 -.883E+01 -.392E+01   0.761E+01 0.796E+01 0.339E+01   0.373E-01 0.939E+00 0.539E+00
   -.984E+01 -.682E+01 -.851E+01   0.920E+01 0.627E+01 0.755E+01   0.677E+00 0.594E+00 0.997E+00
   -.101E+02 -.561E+01 -.411E+01   0.943E+01 0.488E+01 0.333E+01   0.765E+00 0.794E+00 0.807E+00
   -.120E+02 -.586E+01 -.430E+01   0.112E+02 0.519E+01 0.362E+01   0.865E+00 0.721E+00 0.704E+00
   0.128E+02 0.841E+01 0.577E+01   -.120E+02 -.768E+01 -.486E+01   -.787E+00 -.791E+00 -.954E+00
   0.128E+02 0.478E+01 0.638E+01   -.120E+02 -.419E+01 -.568E+01   -.824E+00 -.645E+00 -.725E+00
   0.121E+02 0.451E+01 0.620E+01   -.113E+02 -.402E+01 -.536E+01   -.864E+00 -.531E+00 -.872E+00
   0.128E+02 0.923E+01 0.547E+01   -.119E+02 -.839E+01 -.475E+01   -.871E+00 -.919E+00 -.740E+00
   0.121E+02 0.836E+01 0.357E+01   -.113E+02 -.769E+01 -.292E+01   -.915E+00 -.728E+00 -.664E+00
   0.105E+02 0.279E+01 0.438E+01   -.970E+01 -.222E+01 -.366E+01   -.860E+00 -.621E+00 -.751E+00
   0.141E+02 0.633E+01 0.656E+01   -.132E+02 -.569E+01 -.576E+01   -.992E+00 -.697E+00 -.833E+00
   0.130E+02 0.766E+01 0.336E+01   -.122E+02 -.712E+01 -.278E+01   -.870E+00 -.585E+00 -.610E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.142E+02 0.204E+02   -.199E+01 0.152E+00 0.138E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.201E+01 0.223E+00 0.308E+00
   -.223E+02 -.123E+02 -.143E+02   0.241E+02 0.127E+02 0.143E+02   -.170E+01 -.445E+00 0.442E-01
   -.218E+02 -.800E+01 -.231E+02   0.241E+02 0.818E+01 0.225E+02   -.227E+01 -.171E+00 0.612E+00
   -.189E+02 -.996E+01 -.184E+02   0.210E+02 0.102E+02 0.176E+02   -.206E+01 -.235E+00 0.734E+00
   -.151E+02 -.139E+02 -.161E+02   0.173E+02 0.141E+02 0.155E+02   -.212E+01 -.184E+00 0.614E+00
   -.171E+02 -.137E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.438E+00 0.555E+00
   -.156E+02 -.109E+02 -.169E+02   0.178E+02 0.113E+02 0.163E+02   -.216E+01 -.378E+00 0.611E+00
   0.193E+02 0.908E+01 0.202E+02   -.214E+02 -.986E+01 -.196E+02   0.210E+01 0.772E+00 -.585E+00
   0.222E+02 0.125E+02 0.196E+02   -.242E+02 -.128E+02 -.184E+02   0.190E+01 0.259E+00 -.114E+01
   0.173E+02 0.153E+02 0.197E+02   -.194E+02 -.152E+02 -.192E+02   0.202E+01 -.498E-01 -.448E+00
   0.200E+02 0.132E+02 0.172E+02   -.219E+02 -.135E+02 -.168E+02   0.192E+01 0.268E+00 -.411E+00
   0.426E+00 0.390E+01 0.216E+02   -.640E+01 -.675E+01 -.200E+02   0.587E+01 0.282E+01 -.158E+01
   0.192E+02 0.103E+02 0.167E+02   -.212E+02 -.106E+02 -.163E+02   0.201E+01 0.285E+00 -.484E+00
   0.207E+02 0.120E+02 0.202E+02   -.229E+02 -.123E+02 -.196E+02   0.217E+01 0.267E+00 -.617E+00
   0.184E+02 0.120E+02 0.172E+02   -.205E+02 -.124E+02 -.166E+02   0.205E+01 0.338E+00 -.594E+00
   -.704E+01 0.222E+01 -.222E+02   0.972E+01 -.328E+01 0.207E+02   -.265E+01 0.104E+01 0.148E+01
   0.612E+01 0.329E+01 -.331E+02   0.551E+00 -.419E+01 0.290E+02   -.658E+01 0.892E+00 0.409E+01
   -.108E+02 0.122E+02 -.239E+02   0.130E+02 -.119E+02 0.216E+02   -.223E+01 -.280E+00 0.225E+01
   -.121E+02 0.670E+01 -.265E+02   0.143E+02 -.652E+01 0.238E+02   -.218E+01 -.175E+00 0.266E+01
   -.843E+01 0.746E+01 -.255E+02   0.106E+02 -.744E+01 0.228E+02   -.210E+01 -.272E-01 0.259E+01
   -.139E+02 0.734E+01 -.300E+02   0.148E+02 -.761E+01 0.264E+02   -.859E+00 0.265E+00 0.353E+01
   -.543E+01 0.115E+02 -.243E+02   0.780E+01 -.113E+02 0.215E+02   -.234E+01 -.240E+00 0.270E+01
   -.575E+01 0.110E+02 -.241E+02   0.796E+01 -.106E+02 0.215E+02   -.217E+01 -.370E+00 0.253E+01
   0.111E+02 -.132E+02 0.271E+02   -.133E+02 0.128E+02 -.247E+02   0.212E+01 0.414E+00 -.237E+01
   0.105E+02 -.847E+01 0.210E+02   -.127E+02 0.841E+01 -.186E+02   0.223E+01 0.531E-01 -.237E+01
   0.519E+01 -.443E+01 0.238E+02   -.758E+01 0.453E+01 -.216E+02   0.237E+01 -.866E-01 -.219E+01
   0.578E+01 -.113E+02 0.262E+02   -.849E+01 0.110E+02 -.236E+02   0.267E+01 0.307E+00 -.261E+01
   0.365E+01 -.153E+02 0.254E+02   -.617E+01 0.144E+02 -.229E+02   0.249E+01 0.895E+00 -.245E+01
   0.679E+01 -.644E+01 0.263E+02   -.916E+01 0.630E+01 -.237E+02   0.233E+01 0.138E+00 -.257E+01
   0.118E+02 -.688E+01 0.275E+02   -.141E+02 0.684E+01 -.246E+02   0.221E+01 0.366E-01 -.281E+01
   0.825E+01 -.105E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.213E+01 0.124E+00 -.269E+01
   0.333E+01 -.142E+02 0.853E+01   -.647E+01 0.139E+02 -.224E+01   0.309E+01 0.331E+00 -.620E+01
   -.553E+01 -.715E+01 -.123E+02   0.234E+01 0.585E+01 0.148E+02   0.315E+01 0.128E+01 -.244E+01
   -.425E+00 -.138E+02 -.158E+02   -.271E+01 0.120E+02 0.179E+02   0.309E+01 0.179E+01 -.203E+01
   0.130E+01 -.195E+02 -.135E+02   -.429E+01 0.172E+02 0.151E+02   0.294E+01 0.223E+01 -.166E+01
   0.174E+01 -.215E+02 -.115E+02   -.488E+01 0.194E+02 0.133E+02   0.309E+01 0.205E+01 -.186E+01
   0.544E+01 -.161E+02 -.129E+02   -.866E+01 0.142E+02 0.148E+02   0.317E+01 0.188E+01 -.183E+01
   0.245E+01 -.132E+02 -.107E+02   -.581E+01 0.112E+02 0.128E+02   0.330E+01 0.195E+01 -.206E+01
   0.107E+01 -.177E+02 -.108E+02   -.454E+01 0.157E+02 0.128E+02   0.342E+01 0.191E+01 -.193E+01
   -.115E+01 0.142E+02 0.158E+02   0.448E+01 -.123E+02 -.175E+02   -.328E+01 -.184E+01 0.163E+01
   -.451E+00 0.155E+02 0.993E+01   0.355E+01 -.135E+02 -.118E+02   -.305E+01 -.199E+01 0.187E+01
   0.145E+02 0.210E+02 0.201E+02   -.697E+01 -.185E+02 -.208E+02   -.743E+01 -.249E+01 0.614E+00
   -.145E+01 0.159E+02 0.102E+02   0.472E+01 -.144E+02 -.123E+02   -.322E+01 -.153E+01 0.205E+01
   0.422E+00 0.158E+02 0.137E+02   0.285E+01 -.139E+02 -.157E+02   -.322E+01 -.186E+01 0.193E+01
   -.266E+01 0.186E+02 0.819E+01   0.597E+01 -.167E+02 -.106E+02   -.326E+01 -.183E+01 0.235E+01
   -.270E+01 0.264E+02 0.147E+02   0.516E+01 -.237E+02 -.159E+02   -.241E+01 -.272E+01 0.126E+01
   -.298E-01 0.157E+02 0.148E+02   0.320E+01 -.136E+02 -.167E+02   -.312E+01 -.211E+01 0.195E+01
   0.675E+02 0.638E+02 -.160E+02   -.794E+02 -.768E+02 0.223E+02   0.963E+01 0.106E+02 -.516E+01
   0.673E+02 0.652E+02 -.234E+02   -.797E+02 -.783E+02 0.298E+02   0.100E+02 0.107E+02 -.519E+01
   0.658E+02 0.690E+02 -.168E+02   -.783E+02 -.820E+02 0.235E+02   0.101E+02 0.105E+02 -.542E+01
   0.654E+02 0.680E+02 -.202E+02   -.779E+02 -.807E+02 0.269E+02   0.102E+02 0.102E+02 -.548E+01
   0.476E+01 0.891E+02 -.282E+02   -.265E+02 -.105E+03 0.342E+02   0.177E+02 0.128E+02 -.483E+01
   0.595E+02 0.639E+02 -.239E+02   -.721E+02 -.771E+02 0.309E+02   0.101E+02 0.107E+02 -.569E+01
   0.640E+02 0.647E+02 -.175E+02   -.768E+02 -.774E+02 0.243E+02   0.104E+02 0.104E+02 -.554E+01
   0.629E+02 0.653E+02 -.230E+02   -.757E+02 -.782E+02 0.293E+02   0.103E+02 0.105E+02 -.516E+01
   -.668E+02 -.649E+02 0.147E+02   0.796E+02 0.778E+02 -.213E+02   -.104E+02 -.104E+02 0.533E+01
   -.678E+02 -.714E+02 0.174E+02   0.804E+02 0.833E+02 -.238E+02   -.102E+02 -.962E+01 0.515E+01
   -.684E+02 -.625E+02 0.199E+02   0.809E+02 0.745E+02 -.262E+02   -.101E+02 -.972E+01 0.508E+01
   -.719E+02 -.483E+02 0.824E+01   0.847E+02 0.603E+02 -.145E+02   -.104E+02 -.975E+01 0.510E+01
   -.635E+02 -.616E+02 0.209E+02   0.762E+02 0.744E+02 -.275E+02   -.102E+02 -.104E+02 0.533E+01
   -.590E+02 -.722E+02 0.242E+02   0.713E+02 0.862E+02 -.309E+02   -.992E+01 -.114E+02 0.542E+01
   -.602E+02 -.714E+02 0.268E+02   0.735E+02 0.846E+02 -.340E+02   -.107E+02 -.107E+02 0.586E+01
   -.586E+02 -.629E+02 0.216E+02   0.714E+02 0.758E+02 -.283E+02   -.103E+02 -.105E+02 0.542E+01
   -.356E+02 -.513E+02 -.741E+02   0.438E+02 0.563E+02 0.899E+02   -.661E+01 -.408E+01 -.128E+02
   -.651E+01 -.462E+02 -.104E+03   0.788E+01 0.561E+02 0.121E+03   -.112E+01 -.804E+01 -.143E+02
   -.359E+02 -.407E+02 -.908E+02   0.432E+02 0.487E+02 0.107E+03   -.592E+01 -.649E+01 -.132E+02
   -.299E+02 -.541E+02 -.899E+02   0.364E+02 0.627E+02 0.106E+03   -.526E+01 -.698E+01 -.133E+02
   -.301E+02 -.525E+02 -.868E+02   0.373E+02 0.606E+02 0.103E+03   -.585E+01 -.650E+01 -.132E+02
   -.295E+02 -.427E+02 -.904E+02   0.371E+02 0.505E+02 0.107E+03   -.620E+01 -.628E+01 -.130E+02
   -.237E+02 -.406E+02 -.838E+02   0.307E+02 0.485E+02 0.997E+02   -.564E+01 -.642E+01 -.129E+02
   -.304E+02 -.459E+02 -.844E+02   0.381E+02 0.536E+02 0.100E+03   -.627E+01 -.623E+01 -.127E+02
   0.314E+02 0.429E+02 0.936E+02   -.381E+02 -.514E+02 -.110E+03   0.546E+01 0.691E+01 0.130E+02
   0.350E+02 0.470E+02 0.819E+02   -.424E+02 -.550E+02 -.980E+02   0.602E+01 0.644E+01 0.130E+02
   0.496E+02 0.533E+02 0.865E+02   -.605E+02 -.595E+02 -.103E+03   0.883E+01 0.508E+01 0.133E+02
   0.359E+02 0.450E+02 0.849E+02   -.441E+02 -.528E+02 -.100E+03   0.665E+01 0.632E+01 0.126E+02
   0.250E+02 0.386E+02 0.888E+02   -.317E+02 -.470E+02 -.104E+03   0.544E+01 0.674E+01 0.124E+02
   0.290E+02 0.532E+02 0.854E+02   -.368E+02 -.611E+02 -.102E+03   0.626E+01 0.643E+01 0.131E+02
   0.357E+02 0.522E+02 0.857E+02   -.431E+02 -.595E+02 -.102E+03   0.602E+01 0.596E+01 0.129E+02
   0.289E+02 0.448E+02 0.915E+02   -.360E+02 -.528E+02 -.108E+03   0.570E+01 0.649E+01 0.132E+02
   -.107E+03 -.909E+01 0.896E+01   0.124E+03 0.128E+02 -.114E+02   -.139E+02 -.301E+01 0.194E+01
   -.828E+02 -.475E+01 -.525E+02   0.109E+03 0.387E+01 0.454E+02   -.211E+02 0.720E+00 0.582E+01
   -.104E+03 -.915E+00 0.737E+01   0.121E+03 0.276E+01 -.963E+01   -.141E+02 -.150E+01 0.180E+01
   -.106E+03 -.381E+01 0.109E+02   0.123E+03 0.531E+01 -.135E+02   -.141E+02 -.122E+01 0.202E+01
   -.102E+03 -.215E+01 0.766E+01   0.119E+03 0.354E+01 -.102E+02   -.141E+02 -.113E+01 0.199E+01
   -.983E+02 -.110E+01 0.859E+01   0.116E+03 0.236E+01 -.107E+02   -.146E+02 -.102E+01 0.171E+01
   -.981E+02 0.227E+01 0.136E+02   0.115E+03 -.790E+00 -.160E+02   -.140E+02 -.120E+01 0.195E+01
   -.971E+02 -.372E+00 0.124E+02   0.114E+03 0.227E+01 -.151E+02   -.140E+02 -.155E+01 0.210E+01
   0.105E+03 -.224E+01 -.389E+01   -.123E+03 0.595E+00 0.574E+01   0.142E+02 0.134E+01 -.146E+01
   0.105E+03 0.342E+01 -.145E+02   -.122E+03 -.516E+01 0.174E+02   0.139E+02 0.142E+01 -.229E+01
   0.101E+03 0.941E+01 -.169E+02   -.118E+03 -.123E+02 0.198E+02   0.134E+02 0.234E+01 -.230E+01
   0.102E+03 0.479E+01 -.547E+01   -.120E+03 -.791E+01 0.822E+01   0.145E+02 0.253E+01 -.219E+01
   0.918E+02 -.118E+02 -.119E+02   -.109E+03 0.109E+02 0.143E+02   0.139E+02 0.739E+00 -.192E+01
   0.982E+02 0.538E+01 -.128E+02   -.115E+03 -.710E+01 0.156E+02   0.138E+02 0.140E+01 -.220E+01
   0.103E+03 0.628E+01 -.593E+01   -.121E+03 -.786E+01 0.837E+01   0.143E+02 0.128E+01 -.195E+01
   0.101E+03 -.202E+01 -.748E+01   -.119E+03 0.826E+00 0.997E+01   0.144E+02 0.972E+00 -.199E+01
   -.658E+02 -.261E+02 -.370E+02   0.727E+02 0.317E+02 0.465E+02   -.564E+01 -.457E+01 -.772E+01
   -.670E+02 -.263E+02 -.488E+02   0.754E+02 0.332E+02 0.545E+02   -.681E+01 -.563E+01 -.462E+01
   -.616E+02 -.235E+02 -.505E+02   0.695E+02 0.285E+02 0.581E+02   -.638E+01 -.411E+01 -.622E+01
   -.649E+02 -.385E+02 -.415E+02   0.746E+02 0.448E+02 0.479E+02   -.782E+01 -.510E+01 -.518E+01
   -.608E+02 -.308E+02 -.428E+02   0.690E+02 0.356E+02 0.507E+02   -.661E+01 -.390E+01 -.641E+01
   -.564E+02 -.190E+02 -.483E+02   0.642E+02 0.229E+02 0.572E+02   -.633E+01 -.318E+01 -.721E+01
   -.589E+02 -.193E+02 -.437E+02   0.667E+02 0.240E+02 0.515E+02   -.634E+01 -.384E+01 -.629E+01
   -.555E+02 -.218E+02 -.468E+02   0.629E+02 0.255E+02 0.553E+02   -.593E+01 -.302E+01 -.684E+01
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   -.100E+01 0.719E+02 0.908E+02   0.803E+00 -.857E+02 -.110E+03   0.155E+00 0.112E+02 0.153E+02
   0.194E+00 0.679E+02 0.866E+02   -.354E+00 -.817E+02 -.106E+03   0.127E+00 0.113E+02 0.156E+02
   0.103E+02 0.670E+02 0.943E+02   -.137E+02 -.809E+02 -.112E+03   0.272E+01 0.113E+02 0.144E+02
   -.315E+01 0.757E+02 0.872E+02   0.321E+01 -.900E+02 -.106E+03   -.550E-01 0.116E+02 0.155E+02
   -.141E+01 0.725E+02 0.898E+02   0.660E+00 -.864E+02 -.109E+03   0.597E+00 0.113E+02 0.153E+02
   -.119E+02 0.682E+02 0.791E+02   0.122E+02 -.821E+02 -.985E+02   -.265E+00 0.113E+02 0.157E+02
   0.118E+01 0.770E+02 0.911E+02   -.767E+00 -.912E+02 -.110E+03   -.340E+00 0.115E+02 0.153E+02
   0.125E+01 0.706E+02 0.889E+02   -.179E+01 -.838E+02 -.108E+03   0.432E+00 0.107E+02 0.158E+02
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   0.861E+01 0.825E+01 -.151E+03   -.146E+02 -.808E+01 0.175E+03   0.482E+01 -.144E+00 -.197E+02
   0.125E+02 0.981E+01 -.146E+03   -.175E+02 -.105E+02 0.171E+03   0.409E+01 0.576E+00 -.199E+02
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   -.252E+01 -.136E+02 0.152E+03   0.722E+01 0.138E+02 -.177E+03   -.380E+01 -.191E+00 0.203E+02
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   -.189E+02 -.112E+01 0.149E+03   0.246E+02 0.233E+01 -.174E+03   -.466E+01 -.972E+00 0.201E+02
   -.150E+02 -.999E+01 0.151E+03   0.209E+02 0.110E+02 -.176E+03   -.482E+01 -.809E+00 0.205E+02
   -.135E+02 -.177E+02 0.147E+03   0.164E+02 0.168E+02 -.172E+03   -.240E+01 0.777E+00 0.198E+02
   -.114E+02 -.848E+01 0.148E+03   0.162E+02 0.915E+01 -.173E+03   -.389E+01 -.530E+00 0.202E+02
   -.879E+01 -.636E+01 0.148E+03   0.140E+02 0.715E+01 -.173E+03   -.419E+01 -.633E+00 0.199E+02
   -.140E+02 -.101E+02 0.146E+03   0.192E+02 0.107E+02 -.171E+03   -.423E+01 -.494E+00 0.200E+02
   -.112E+03 0.377E+02 -.512E+01   0.132E+03 -.440E+02 0.886E+01   -.163E+02 0.519E+01 -.301E+01
   -.105E+03 0.385E+02 -.131E+02   0.125E+03 -.450E+02 0.168E+02   -.161E+02 0.533E+01 -.297E+01
   -.870E+02 0.871E+02 0.330E+02   0.115E+03 -.886E+02 -.272E+02   -.225E+02 0.115E+01 -.472E+01
   -.111E+03 0.432E+02 -.761E+01   0.131E+03 -.501E+02 0.115E+02   -.161E+02 0.567E+01 -.315E+01
   -.106E+03 0.431E+02 -.166E+01   0.126E+03 -.495E+02 0.468E+01   -.162E+02 0.524E+01 -.244E+01
   -.108E+03 0.460E+02 -.746E+01   0.128E+03 -.529E+02 0.112E+02   -.161E+02 0.561E+01 -.297E+01
   -.107E+03 0.497E+02 -.570E+01   0.128E+03 -.572E+02 0.868E+01   -.169E+02 0.611E+01 -.241E+01
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   0.105E+03 -.313E+02 0.505E+01   -.125E+03 0.371E+02 -.784E+01   0.160E+02 -.469E+01 0.225E+01
   0.107E+03 -.385E+02 0.490E+01   -.127E+03 0.452E+02 -.828E+01   0.162E+02 -.547E+01 0.273E+01
   0.106E+03 -.424E+02 0.659E+01   -.126E+03 0.485E+02 -.102E+02   0.161E+02 -.496E+01 0.293E+01
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   -.746E+02 -.437E+02 0.760E+02   0.884E+02 0.502E+02 -.898E+02   -.112E+02 -.527E+01 0.113E+02
   -.713E+02 -.438E+02 0.743E+02   0.852E+02 0.502E+02 -.878E+02   -.112E+02 -.520E+01 0.110E+02
   -.717E+02 -.504E+02 0.771E+02   0.855E+02 0.573E+02 -.903E+02   -.111E+02 -.557E+01 0.107E+02
   0.777E+02 0.438E+02 -.762E+02   -.915E+02 -.497E+02 0.905E+02   0.112E+02 0.479E+01 -.115E+02
   0.757E+02 0.463E+02 -.647E+02   -.881E+02 -.522E+02 0.773E+02   0.100E+02 0.473E+01 -.102E+02
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   0.692E+02 0.503E+02 -.726E+02   -.828E+02 -.575E+02 0.861E+02   0.110E+02 0.585E+01 -.109E+02
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   0.755E+02 0.502E+02 -.744E+02   -.893E+02 -.568E+02 0.881E+02   0.112E+02 0.530E+01 -.111E+02
   0.767E+02 0.475E+02 -.738E+02   -.907E+02 -.542E+02 0.873E+02   0.113E+02 0.542E+01 -.109E+02
   -.189E+02 -.277E+02 -.580E+01   0.187E+02 0.269E+02 0.532E+01   0.214E+00 0.569E+00 0.470E+00
 -----------------------------------------------------------------------------------------------
   0.389E+01 -.865E+00 0.100E+02   -.210E-12 -.242E-12 0.648E-12   -.380E+01 0.105E+01 -.922E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58277      2.55428      4.98845        -0.000322     -0.000964      0.000150
      1.61234     -1.00612     11.86014        -0.000703      0.000369      0.000764
      1.73608     10.31013      4.94696         0.003028     -0.001809     -0.001071
     -0.18986      6.50415     11.88845        -0.001642      0.000214      0.000700
     10.92712      2.63243      4.98476        -0.000177     -0.000347      0.000173
      8.94427     -1.00842     11.83919        -0.000678     -0.001246     -0.000523
      9.20580     10.17902      4.97525         0.000493     -0.001517      0.000432
      7.14906      6.51004     11.84878        -0.000493     -0.000441     -0.000338
     -0.00756      1.19878      1.91453        -0.001035      0.000383     -0.000065
     -1.96810     -2.42353      8.76362         0.002594      0.000899     -0.000689
     -1.87039      8.75796      1.90688        -0.000425      0.000566      0.000637
     -3.84777      5.09355      8.78191         0.000900      0.000673     -0.000818
      7.17879      1.16945      1.96829        -0.001487     -0.001240      0.001163
      5.27065     -2.36923      8.64961         0.000163      0.000107     -0.000736
      5.45765      8.74570      1.91059        -0.000372     -0.000528     -0.000724
      3.45504      5.07101      8.77205        -0.000388      0.000058      0.000328
      1.86706     -5.26426     12.33410        -0.000778      0.000154      0.000453
      2.02817      5.95124      5.47548         0.000402      0.000125      0.000338
      0.05135      2.30344     12.33811        -0.000500      0.001126      0.000367
     11.23468     -1.60962      5.45937         0.001244     -0.001840     -0.001063
      9.16851     -5.24029     12.33148         0.000143     -0.001520     -0.001620
      9.35893      5.93340      5.45948        -0.000003     -0.000300     -0.000582
      7.38201      2.27868     12.34618         0.000110     -0.002292      0.000811
     -0.29621      5.45276      1.41833        -0.001576      0.000463     -0.000484
     -2.27665      1.82524      8.29040        -0.000358      0.001135      0.000314
     -2.12433     12.94579      1.40320        -0.001275      0.000275     -0.000179
     -4.09704      9.27210      8.30437        -0.000244     -0.000355      0.000756
      7.01342      5.44040      1.43069        -0.000921     -0.000645      0.000666
      5.03289      1.78087      8.31364        -0.000094     -0.000292     -0.000123
      5.23221     12.95838      1.42116        -0.000804     -0.000975     -0.000244
      3.21782      9.34840      8.27695        -0.000339     -0.000619     -0.001517
      3.82504      5.41359      1.15007        -0.000782     -0.000117      0.000304
      1.82404      1.75909      8.09144        -0.000705     -0.004126      0.001256
      2.01764     12.91809      1.19299        -0.001476      0.000253      0.000712
      0.00749      9.31397      8.00944         0.001557      0.002278      0.001588
     11.15733      5.38924      1.17264        -0.000578     -0.000370      0.000178
      9.19597      1.74238      8.06443         0.003484     -0.001408     -0.000684
      9.34777     12.92165      1.15112        -0.000899      0.000391     -0.000714
      7.36323      9.24148      8.06485         0.000604     -0.000415      0.000240
     -0.23052     -1.52143      5.71437        -0.000189     -0.000280      0.000922
     -2.28693     -5.15899     12.54335         0.000954      0.000477     -0.000153
     -2.10244      5.97920      5.70547         0.002147      0.003535     -0.001314
     -4.07243      2.34205     12.58123         0.000948     -0.001742      0.001466
      7.13465     -1.56462      5.72862         0.003150      0.000456     -0.000548
      5.04672     -5.19697     12.60490        -0.000875      0.000663     -0.000211
      5.22049      5.99039      5.71957         0.000471     -0.001024      0.001308
      3.24668      2.34191     12.58311        -0.000038      0.001573      0.002713
      3.76734      2.44906      1.01820        -0.001152      0.000189      0.000473
      1.76273     -1.20529      8.07503         0.000583      0.000709      0.000189
      1.97719      9.93729      1.07731         0.000248      0.001000      0.000609
     -0.03537      6.32194      7.95876        -0.000948      0.001687     -0.000685
     11.10662      2.40073      1.08344        -0.000450     -0.000779      0.000512
      9.23310     -1.24135      7.97295         0.000699     -0.001803     -0.000662
      9.29578      9.93224      1.07273        -0.004390     -0.000111      0.004955
      7.31406      6.26495      7.95713         0.001817     -0.002559      0.000759
     -0.22613      1.45936      5.81189         0.003398      0.003763     -0.002975
     -2.22726     -2.18342     12.66430        -0.000200      0.000736     -0.000295
     -2.07962      8.95918      5.78040        -0.002313      0.002178      0.001074
     -4.02667      5.30852     12.69320        -0.000910     -0.000403      0.001051
      7.08866      1.43356      5.82695         0.000429     -0.005522     -0.001023
      5.09757     -2.20921     12.69559        -0.001952      0.001099     -0.003208
      5.28695      8.97910      5.80374         0.000645     -0.000826      0.000642
      3.28631      5.32955     12.66580        -0.001227      0.000152     -0.000746
      3.60656     -0.16189      2.70835        -0.001180     -0.000212     -0.000134
      1.60250     -3.84256      9.63160         0.000694      0.001655     -0.000337
      1.83229      7.32697      2.73979        -0.000126     -0.000476     -0.001032
     -0.15412      3.71535      9.62474        -0.000361      0.001643      0.000079
     10.96126     -0.20702      2.74729        -0.001044     -0.000529      0.000274
      8.98116     -3.85181      9.62186        -0.001074     -0.001573      0.000262
      9.15533      7.31608      2.74136         0.000897     -0.001977     -0.000412
      7.16841      3.65014      9.62542         0.000490     -0.001764      0.001590
     -0.09250      4.06700      4.14330         0.000581      0.002253     -0.001277
     -2.07992      0.43120     11.00570         0.001073      0.000131     -0.000740
     -1.90780     11.52853      4.09688         0.003685      0.001667     -0.000671
     -3.88253      7.91823     11.02189        -0.002073      0.000024      0.000039
      7.21507      4.05670      4.15514        -0.000079     -0.000796      0.000866
      5.25281      0.40388     11.03534        -0.001255     -0.000176      0.000278
      5.53853     11.58033      4.12153         0.001504     -0.001445     -0.001220
      3.43658      7.93771     10.99821        -0.001075      0.000363     -0.000639
     -1.75385     -1.98323      5.83703         0.002198     -0.001217     -0.003619
     -3.80710     -5.62090     12.68237         0.000013     -0.000146     -0.001003
     -3.62863      5.53290      5.84384         0.001190     -0.000084     -0.002908
     -5.59883      1.90271     12.72445         0.000144     -0.002339     -0.000369
      5.70141     -2.16282      5.92287         0.002750     -0.001583     -0.000433
      3.52640     -5.66208     12.74196        -0.000108     -0.000231      0.000470
      3.69292      5.55990      5.86754         0.000042      0.000271      0.002208
      1.71866      1.90264     12.71196        -0.000466      0.001596      0.000105
      5.35480      5.85133      1.02577        -0.000728      0.000085      0.000422
      3.36154      2.16307      7.95829        -0.000308      0.001378     -0.000071
      3.55534     13.33505      1.05856        -0.000493     -0.000863      0.001489
      1.54596      9.71789      7.89807        -0.000253      0.001101     -0.000735
     12.68346      5.83339      1.03713        -0.000715      0.000108     -0.000207
     10.70742      2.23874      7.91541         0.000481      0.000210      0.000938
     10.86811     13.37204      0.99124        -0.000377      0.001543     -0.001200
      8.89049      9.67341      7.92704         0.000222      0.000201      0.000953
      3.90539      1.37725      2.20114        -0.001120     -0.000570     -0.000359
      1.71178     -2.23816      9.33673        -0.000333      0.000709      0.000164
      2.10027      8.88906      2.30929         0.000139      0.000093      0.000339
      0.08033      5.29338      9.21680        -0.001810      0.001214     -0.000932
     11.22732      1.36351      2.32893        -0.001538     -0.000270      0.000639
      9.31604     -2.29396      9.21204         0.000430     -0.000904      0.000341
      9.41134      8.88259      2.30833        -0.000554     -0.000168      0.000162
      7.44920      5.21130      9.18732         0.001438     -0.002229      0.000891
     -0.33987      2.49902      4.56551        -0.000510      0.002161      0.000102
     -2.35089     -1.13280     11.43206         0.000594      0.000563     -0.000196
     -2.30584      9.97326      4.53513        -0.000807      0.003280      0.001552
     -4.17353      6.36347     11.46590        -0.001227     -0.000077      0.001136
      6.97308      2.49156      4.59145         0.000913     -0.000480      0.000378
      4.96915     -1.15575     11.46719        -0.001544     -0.002094      0.001646
      5.21436     10.02529      4.56209         0.001286     -0.001088     -0.000786
      3.17089      6.36610     11.41768        -0.001385      0.000695     -0.000434
      5.02776      2.39754      0.06184        -0.001460      0.001042     -0.000106
      3.10740     -1.32864      7.29748        -0.000482     -0.000331     -0.001210
      3.23981      9.86672      0.11578        -0.000524      0.001263     -0.000160
      1.22840      6.22652      7.00239        -0.000477      0.000508     -0.000065
     12.36093      2.31488      0.11384         0.001647     -0.000975     -0.000286
     10.49844     -1.34349      7.01859         0.000746     -0.002996     -0.000700
     10.55267      9.84199      0.11063         0.000909     -0.001980      0.000831
      8.56825      6.19607      6.98821         0.002024     -0.003120      0.001070
     -1.50004      1.55200      6.75739        -0.001163      0.003262     -0.000306
     -3.47527     -2.10959     13.64275        -0.000014      0.001662      0.000123
     -3.31494      8.99378      6.77903        -0.000434      0.000688      0.000817
     -5.29532      5.34169     13.63967        -0.001367     -0.001699      0.000410
      5.83592      1.54246      6.79192        -0.000282     -0.000863     -0.000130
      3.84918     -2.12874     13.67014        -0.001101     -0.000855      0.001684
      4.02406      9.06830      6.75757        -0.000070     -0.000432     -0.000506
      2.02537      5.41704     13.62560        -0.000554     -0.000057     -0.000260
      4.85523     -1.05827      2.12165        -0.000849      0.000607      0.000858
      2.84399     -4.63925      8.92822         0.000174      0.001581      0.000051
      3.05743      6.46437      2.09451        -0.001035     -0.001124     -0.000303
      1.09242      2.88114      8.99409         0.000719      0.001116      0.001133
     12.18644     -1.07039      2.10732        -0.000141      0.000580      0.000775
     10.19732     -4.75897      9.02506        -0.000478     -0.002092      0.001233
     10.38111      6.44118      2.11318        -0.000976     -0.000848      0.000584
      8.39372      2.76180      9.01846         0.000589     -0.003214      0.001009
     -1.33473      4.92054      4.76638         0.001766      0.004055     -0.001979
     -3.31550      1.29117     11.62853         0.001484      0.001047     -0.001412
     -3.06458     12.47449      4.76856         0.009710      0.006298      0.003374
     -5.10158      8.82638     11.61187        -0.000160      0.000342     -0.000605
      5.99019      4.93435      4.77892         0.000465     -0.000531      0.000829
      4.02843      1.29143     11.64924        -0.000335      0.000998     -0.000205
      8.00015     -2.49299      4.73176         0.003349      0.000034     -0.001210
      2.21822      8.80188     11.64856        -0.000169      0.001620      0.000100
      3.63772     -0.05315      4.27520        -0.002023     -0.000740     -0.000122
      1.74888     -3.95057     11.21762        -0.000399      0.000371      0.000204
      1.92178      7.26482      4.33398         0.000741      0.000171      0.000375
     -0.07381      3.64509     11.22411        -0.001042      0.001008      0.000661
     11.05628     -0.27116      4.34431         0.000332     -0.001075      0.000177
      9.03320     -3.89988     11.22350        -0.001723     -0.000675      0.000554
      9.24857      7.26713      4.33858        -0.001142      0.000811     -0.000860
      7.25094      3.60985     11.22431         0.000023     -0.001554      0.001640
     -0.17278      4.12321      2.54384         0.000395      0.000669     -0.001226
     -2.15662      0.49117      9.40939         0.001986      0.000104     -0.000992
     -2.09767     11.59286      2.49740        -0.002205      0.000685      0.000392
     -3.96039      7.93666      9.42283        -0.000920     -0.000846     -0.000686
      7.11764      4.10846      2.55619        -0.001596     -0.000428      0.001058
      5.18692      0.46107      9.44097        -0.000753      0.000025     -0.000398
      5.43646     11.61320      2.51882         0.000548     -0.001849     -0.001107
      3.34207      8.00967      9.40300        -0.000410     -0.000075     -0.000460
      3.65448      3.90940      1.72921        -0.001023      0.000086      0.000183
      1.57659      0.28936      8.73106         0.001826      0.001046      0.000152
      1.86035     11.40435      1.76417        -0.002388     -0.000550      0.000078
     -0.16898      7.80641      8.61134        -0.000129      0.001576     -0.000394
     11.00263      3.87942      1.75815        -0.000367     -0.000717     -0.000378
      9.12984      0.23284      8.66254         0.001948     -0.001198     -0.000020
      9.19280     11.41253      1.73644        -0.000332     -0.000058     -0.001285
      7.20643      7.73099      8.65137         0.002300     -0.001508     -0.000303
     -0.11181     -0.00722      5.12518        -0.000334      0.003407      0.001081
     -2.13833     -3.64806     11.95814        -0.000558      0.000017     -0.000606
     -1.94300      7.47905      5.10788        -0.001761      0.003105     -0.000953
     -3.89681      3.84538     11.98843        -0.000216     -0.000611      0.001100
      7.19256     -0.03248      5.14760         0.000805      0.000406      0.001043
      5.19452     -3.68668     12.02443        -0.000475     -0.000358      0.000070
      5.38665      7.49737      5.13073         0.000267     -0.001300     -0.000121
      3.39977      3.85057     11.99521         0.000208      0.001028     -0.000497
      1.30480      4.54395      4.74302         0.001237     -0.000474     -0.000399
     -0.67924      0.89965     11.60751         0.000446      0.000588      0.000455
     -0.45893     11.84776      4.59639         0.006602     -0.002199     -0.006075
     -2.47054      8.35808     11.62138         0.000522     -0.000700      0.000235
      8.62814      4.53060      4.72679        -0.000531     -0.000497      0.000521
      6.66373      0.85924     11.62977        -0.000424     -0.001184      0.000832
      6.96907     11.99606      4.70322         0.001894     -0.001379     -0.003204
      4.84825      8.38959     11.59072        -0.000804      0.000021      0.000383
      2.22295     -0.66839      2.07290        -0.000972      0.000550     -0.001749
      0.20741     -4.36131      9.05356         0.000111      0.000383      0.000789
      0.42297      6.86297      2.14909        -0.000405      0.001093      0.001010
     -1.55175      3.23119      9.02707        -0.000298      0.000769      0.000437
      9.55340     -0.66582      2.15303        -0.000518     -0.000982      0.000151
      7.57385     -4.29232      9.01288         0.000619      0.000120     -0.000382
      7.74419      6.84680      2.16322        -0.000814      0.000482      0.000800
      5.75524      3.19929      9.04223         0.001146     -0.000866     -0.000084
      1.15498      1.77980      6.60491        -0.000787      0.003176      0.000153
     -0.82220     -1.87086     13.42387        -0.000270      0.000182      0.000071
     -0.67767      9.30115      6.53081        -0.000440      0.001935     -0.000305
     -2.63052      5.63019     13.46330        -0.001414      0.000766      0.000562
      8.49518      1.74275      6.59529        -0.000505      0.000581     -0.000082
      6.50480     -1.89858     13.45284        -0.000337      0.000424      0.000256
      6.68167      9.26794      6.58883         0.000444     -0.000025      0.000841
      4.68116      5.64426     13.43625        -0.000821      0.001404     -0.000467
      2.35972      2.15128      0.26051        -0.001487      0.000496     -0.000071
      0.41316     -1.51247      7.20443        -0.001733      0.002854      0.002208
      0.58459      9.61929      0.29876         0.000253     -0.002504     -0.001131
     -1.42357      5.96909      7.18606        -0.000572      0.003459     -0.001584
      9.70609      2.08470      0.32175        -0.000815     -0.000629      0.000193
      7.86040     -1.52208      7.18878         0.000890     -0.000516     -0.000565
      7.89350      9.62406      0.30610         0.000334     -0.000230     -0.000276
      5.91064      5.96073      7.19606         0.000630     -0.000788      0.001394
      3.84928     -1.56515      5.49477         0.000989     -0.001797     -0.001335
 -----------------------------------------------------------------------------------
    total drift:                                0.078819      0.053788      0.046062


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49965834 eV

  energy  without entropy=    -2093.49965834  energy(sigma->0) =    -2093.49965834

 d Force = 0.4972271E-05[ 0.385E-05, 0.610E-05]  d Energy = 0.5247632E-05-0.275E-06
 d Force = 0.3015636E-02[ 0.302E-02, 0.302E-02]  d Ewald  = 0.3015636E-02-0.787E-09


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


    POTLOK:  cpu time      2.8769: real time      2.8863


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.549E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.5344
 eigenvalue spectrum of G is  7.4015  0.1619  0.0399


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


    WAVPRE:  cpu time      0.0203: real time      0.0917
    FEWALD:  cpu time      0.0123: real time      0.0124

 real space projection operators:
  total allocation   :      20738.89 KBytes
  max/ min on nodes  :       1243.65        469.49

    ORTHCH:  cpu time      0.5874: real time      0.5901
    POTLOK:  cpu time      2.8768: real time      2.8865
    EDDIAG:  cpu time    275.3175: real time    276.5258
    CHARGE:  cpu time      0.1705: real time      0.1713
 writing wavefunctions
     LOOP+:  cpu time   3541.6733: real time   3579.7520


--------------------------------------- Ionic step       30  -------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      2.1871: real time      2.1963
    SETDIJ:  cpu time      2.6908: real time      2.7004
    TRIAL :  cpu time    286.2237: real time    287.5317
    CORREC:  cpu time    285.7823: real time    287.2665
    CHARGE:  cpu time      0.1717: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time    577.0684: real time    579.8806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1472633E-03  (-0.1279223E-03)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3298797 magnetization       2.8715313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.76019106
  -Hartree energ DENC   =    -27092.46920871
  -exchange      EXHF   =      4808.53085484
  -V(xc)+E(xc)   XCENC  =      1971.02063674
  PAW double counting   =    319222.01259060  -318344.39976323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.21214889
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49951060 eV

  energy without entropy =    -2093.49951060  energy(sigma->0) =    -2093.49951060
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1834: real time      0.1844
    SETDIJ:  cpu time      2.6841: real time      2.6954
    TRIAL :  cpu time    279.8314: real time    281.4368
    CORREC:  cpu time    283.3506: real time    284.8640
    CHARGE:  cpu time      0.1708: real time      0.1715
    --------------------------------------------
      LOOP:  cpu time    566.2215: real time    569.3543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1279566E-03  (-0.2371523E-04)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299313 magnetization       2.8715432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.76019106
  -Hartree energ DENC   =    -27092.44869433
  -exchange      EXHF   =      4808.53016076
  -V(xc)+E(xc)   XCENC  =      1971.02029289
  PAW double counting   =    319221.86290951  -318344.24972680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.23210862
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49963856 eV

  energy without entropy =    -2093.49963856  energy(sigma->0) =    -2093.49963856
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2535: real time      0.2545
    SETDIJ:  cpu time      2.6863: real time      2.6956
    TRIAL :  cpu time    281.6784: real time    282.9732
    CORREC:  cpu time    283.0793: real time    284.3084
    CHARGE:  cpu time      0.1708: real time      0.1715
    --------------------------------------------
      LOOP:  cpu time    567.8811: real time    570.4281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2371361E-04  (-0.5006708E-05)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299375 magnetization       2.8715416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.76019106
  -Hartree energ DENC   =    -27092.45601583
  -exchange      EXHF   =      4808.53075648
  -V(xc)+E(xc)   XCENC  =      1971.02058276
  PAW double counting   =    319222.00445314  -318344.39169553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22527133
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49966227 eV

  energy without entropy =    -2093.49966227  energy(sigma->0) =    -2093.49966227
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1833: real time      0.1841
    SETDIJ:  cpu time      2.6816: real time      2.6914
    TRIAL :  cpu time    367.0539: real time    372.6274
    CORREC:  cpu time    331.2711: real time    335.8299
    CHARGE:  cpu time      0.1698: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time    701.3607: real time    711.5053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5005705E-05  (-0.1307443E-05)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299302 magnetization       2.8715398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.76019106
  -Hartree energ DENC   =    -27092.45747032
  -exchange      EXHF   =      4808.53080462
  -V(xc)+E(xc)   XCENC  =      1971.02061828
  PAW double counting   =    319222.05765926  -318344.44491053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22389663
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49966727 eV

  energy without entropy =    -2093.49966727  energy(sigma->0) =    -2093.49966727
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1835: real time      0.1844
    SETDIJ:  cpu time      2.6768: real time      2.6851
    TRIAL :  cpu time    283.4391: real time    284.6519
    CORREC:  cpu time    285.7697: real time    286.9862
    CHARGE:  cpu time      0.1697: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time    572.2397: real time    574.6889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1308697E-05  (-0.4000012E-06)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299278 magnetization       2.8715396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.76019106
  -Hartree energ DENC   =    -27092.45718712
  -exchange      EXHF   =      4808.53073598
  -V(xc)+E(xc)   XCENC  =      1971.02058997
  PAW double counting   =    319221.99902539  -318344.38622820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22413264
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49966858 eV

  energy without entropy =    -2093.49966858  energy(sigma->0) =    -2093.49966858
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1828: real time      0.1836
    SETDIJ:  cpu time      2.6902: real time      2.6996
    TRIAL :  cpu time    290.1892: real time    293.8493
    CORREC:  cpu time    283.3697: real time    284.6365
    EDDIAG:  cpu time    282.4898: real time    284.2133
    CHARGE:  cpu time      0.1763: real time      0.1771
    --------------------------------------------
      LOOP:  cpu time    859.0990: real time    865.7674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4006142E-06  (-0.1291853E-06)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299290 magnetization       2.8715392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.76019106
  -Hartree energ DENC   =    -27092.45699453
  -exchange      EXHF   =      4808.53068658
  -V(xc)+E(xc)   XCENC  =      1971.02057064
  PAW double counting   =    319221.93959338  -318344.32681705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22424124
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49966898 eV

  energy without entropy =    -2093.49966898  energy(sigma->0) =    -2093.49966898
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9695


 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  -5.0354       2  -5.2478       3  -4.6990       4  -5.3183       5  -5.3599
       6  -5.3616       7  -5.2086       8  -5.3655       9  -5.3319      10  -5.2384
      11  -5.2825      12  -5.3389      13  -5.3473      14  -4.7276      15  -5.3487
      16  -5.3453      17 -70.7507      18 -70.8659      19 -70.9338      20 -70.8043
      21 -70.9000      22 -70.9069      23 -70.9033      24 -70.9338      25 -70.9014
      26 -70.7000      27 -70.8047      28 -70.9158      29 -70.8034      30 -70.9160
      31 -70.8561      32 -82.1249      33 -82.0206      34 -82.0559      35 -82.0580
      36 -82.1777      37 -82.1277      38 -82.1184      39 -82.0804      40 -81.8728
      41 -82.1349      42 -82.1106      43 -82.1399      44 -81.3988      45 -82.1363
      46 -82.1307      47 -82.1695      48 -81.9129      49 -81.4329      50 -82.1040
      51 -82.1249      52 -82.1561      53 -81.9502      54 -82.1444      55 -82.1406
      56 -82.0487      57 -82.1685      58 -81.9820      59 -82.0956      60 -82.0045
      61 -82.1177      62 -82.0709      63 -82.1625      64 -81.1451      65 -81.6026
      66 -81.7558      67 -81.8028      68 -81.7867      69 -81.7443      70 -81.8292
      71 -81.8020      72 -81.7679      73 -81.7887      74 -81.0914      75 -81.8100
      76 -81.7895      77 -81.7668      78 -81.6455      79 -81.7984      80 -63.3490
      81 -63.5723      82 -63.5660      83 -63.5842      84 -62.2061      85 -63.5668
      86 -63.5316      87 -63.5934      88 -63.5809      89 -63.4619      90 -63.5323
      91 -63.4117      92 -63.5943      93 -63.5655      94 -63.4964      95 -63.5000
      96 -64.0254      97 -64.0635      98 -64.3405      99 -64.3936     100 -64.3952
     101 -64.3113     102 -64.4088     103 -64.4177     104 -64.3404     105 -64.3993
     106 -64.0837     107 -64.3975     108 -64.3282     109 -64.3544     110 -64.3135
     111 -64.4157     112 -63.3670     113 -62.2041     114 -63.4780     115 -63.4518
     116 -63.4988     117 -63.3850     118 -63.4747     119 -63.4995     120 -63.4367
     121 -63.5148     122 -63.3751     123 -63.3870     124 -63.3403     125 -63.4611
     126 -63.3623     127 -63.4973     128 -64.0163     129 -64.1518     130 -64.2686
     131 -64.2316     132 -64.2626     133 -64.2227     134 -64.3162     135 -64.2891
     136 -64.2713     137 -64.2842     138 -63.9280     139 -64.3078     140 -64.2649
     141 -64.2896     142 -63.9231     143 -64.2735     144 -62.0235     145 -63.0984
     146 -63.1733     147 -63.2917     148 -63.2294     149 -63.2196     150 -63.2665
     151 -63.2715     152 -63.2590     153 -63.2432     154 -62.9257     155 -63.2513
     156 -63.2471     157 -63.1583     158 -63.1977     159 -63.2187     160 -64.2103
     161 -64.0132     162 -64.2058     163 -64.2033     164 -64.3115     165 -64.2262
     166 -64.2646     167 -64.2689     168 -64.1218     169 -64.2962     170 -64.1967
     171 -64.2772     172 -63.9661     173 -64.2520     174 -64.2480     175 -64.3190
     176 -63.1974     177 -63.2537     178 -61.9106     179 -63.2647     180 -63.2450
     181 -63.2454     182 -63.1400     183 -63.2506     184 -62.9651     185 -63.1406
     186 -63.2342     187 -63.2658     188 -63.2247     189 -63.1556     190 -63.2621
     191 -63.2043     192 -64.2579     193 -64.3885     194 -64.1952     195 -64.3260
     196 -64.3082     197 -64.3662     198 -64.2936     199 -64.3724     200 -64.3097
     201 -64.0538     202 -64.3633     203 -64.3396     204 -64.3559     205 -63.9969
     206 -64.3783     207 -64.3640     208 -36.5502



 E-fermi :   2.3200     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2950703641

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8124      1.00000
      2     -23.7819      1.00000
      3     -23.7383      1.00000
      4     -23.6811      1.00000
      5     -23.6706      1.00000
      6     -23.6445      1.00000
      7     -23.5523      1.00000
      8     -23.5019      1.00000
      9     -23.4012      1.00000
     10     -23.3693      1.00000
     11     -23.3399      1.00000
     12     -23.3124      1.00000
     13     -23.2931      1.00000
     14     -23.2599      1.00000
     15     -23.2325      1.00000
     16     -23.2150      1.00000
     17     -23.1046      1.00000
     18     -23.0720      1.00000
     19     -23.0507      1.00000
     20     -23.0372      1.00000
     21     -23.0274      1.00000
     22     -23.0091      1.00000
     23     -23.0004      1.00000
     24     -22.9740      1.00000
     25     -22.9215      1.00000
     26     -22.8888      1.00000
     27     -22.8766      1.00000
     28     -22.8697      1.00000
     29     -22.6588      1.00000
     30     -22.6076      1.00000
     31     -22.5788      1.00000
     32     -22.5185      1.00000
     33     -22.4803      1.00000
     34     -22.4267      1.00000
     35     -22.4089      1.00000
     36     -22.3730      1.00000
     37     -22.3613      1.00000
     38     -22.3302      1.00000
     39     -22.3054      1.00000
     40     -22.2954      1.00000
     41     -22.2834      1.00000
     42     -22.2714      1.00000
     43     -22.2315      1.00000
     44     -22.1957      1.00000
     45     -21.9340      1.00000
     46     -21.9298      1.00000
     47     -21.9293      1.00000
     48     -21.9189      1.00000
     49     -21.9133      1.00000
     50     -21.9118      1.00000
     51     -21.8964      1.00000
     52     -21.8948      1.00000
     53     -21.8929      1.00000
     54     -21.8925      1.00000
     55     -21.8727      1.00000
     56     -21.8706      1.00000
     57     -21.8510      1.00000
     58     -21.8173      1.00000
     59     -21.7749      1.00000
     60     -21.7592      1.00000
     61     -21.7388      1.00000
     62     -21.7260      1.00000
     63     -21.7075      1.00000
     64     -21.6901      1.00000
     65     -21.6300      1.00000
     66     -21.5863      1.00000
     67     -21.5684      1.00000
     68     -21.5601      1.00000
     69     -21.5441      1.00000
     70     -21.4863      1.00000
     71     -21.4713      1.00000
     72     -21.4647      1.00000
     73     -21.4549      1.00000
     74     -21.4423      1.00000
     75     -21.4312      1.00000
     76     -21.4106      1.00000
     77     -21.3842      1.00000
     78     -21.3699      1.00000
     79     -21.3497      1.00000
     80     -21.3059      1.00000
     81     -21.2556      1.00000
     82     -21.2171      1.00000
     83     -21.1929      1.00000
     84     -21.1629      1.00000
     85     -21.1427      1.00000
     86     -21.1388      1.00000
     87     -21.1304      1.00000
     88     -21.1085      1.00000
     89     -21.1043      1.00000
     90     -21.0945      1.00000
     91     -21.0874      1.00000
     92     -21.0767      1.00000
     93     -21.0706      1.00000
     94     -21.0576      1.00000
     95     -21.0492      1.00000
     96     -21.0450      1.00000
     97     -21.0376      1.00000
     98     -21.0262      1.00000
     99     -21.0203      1.00000
    100     -21.0161      1.00000
    101     -21.0078      1.00000
    102     -20.9860      1.00000
    103     -20.9818      1.00000
    104     -20.9805      1.00000
    105     -20.9615      1.00000
    106     -20.9534      1.00000
    107     -20.9355      1.00000
    108     -20.9083      1.00000
    109     -20.8532      1.00000
    110     -20.8474      1.00000
    111     -20.8193      1.00000
    112     -20.8181      1.00000
    113     -20.8033      1.00000
    114     -20.7993      1.00000
    115     -20.7881      1.00000
    116     -20.7408      1.00000
    117     -20.6864      1.00000
    118     -20.6740      1.00000
    119     -20.6429      1.00000
    120     -20.6336      1.00000
    121     -20.6207      1.00000
    122     -20.6199      1.00000
    123     -20.6154      1.00000
    124     -20.6037      1.00000
    125     -20.0037      1.00000
    126     -19.8948      1.00000
    127     -19.7273      1.00000
    128     -19.5788      1.00000
    129     -13.6474      1.00000
    130     -13.6407      1.00000
    131     -13.6381      1.00000
    132     -13.6264      1.00000
    133     -13.6233      1.00000
    134     -13.6222      1.00000
    135     -13.6201      1.00000
    136     -13.6169      1.00000
    137     -13.6132      1.00000
    138     -13.6114      1.00000
    139     -13.6091      1.00000
    140     -13.6029      1.00000
    141     -13.5999      1.00000
    142     -13.5980      1.00000
    143     -13.5927      1.00000
    144     -13.5904      1.00000
    145     -13.5807      1.00000
    146     -13.5747      1.00000
    147     -13.5717      1.00000
    148     -13.5683      1.00000
    149     -13.5653      1.00000
    150     -13.5641      1.00000
    151     -13.5538      1.00000
    152     -13.5500      1.00000
    153     -13.5486      1.00000
    154     -13.5425      1.00000
    155     -13.5355      1.00000
    156     -13.5347      1.00000
    157     -13.5295      1.00000
    158     -13.5279      1.00000
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    160     -13.4995      1.00000
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    164     -13.4658      1.00000
    165     -13.4626      1.00000
    166     -13.4435      1.00000
    167     -13.4143      1.00000
    168     -13.3307      1.00000
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    170     -13.2193      1.00000
    171     -13.0357      1.00000
    172     -13.0094      1.00000
    173     -12.9883      1.00000
    174     -12.9847      1.00000
    175     -12.9506      1.00000
    176     -12.9038      1.00000
    177     -11.5981      1.00000
    178     -11.4492      1.00000
    179     -11.4223      1.00000
    180     -11.3083      1.00000
    181     -11.0278      1.00000
    182     -10.9177      1.00000
    183     -10.8883      1.00000
    184     -10.8253      1.00000
    185     -10.7847      1.00000
    186     -10.7798      1.00000
    187     -10.7255      1.00000
    188     -10.6890      1.00000
    189     -10.6186      1.00000
    190     -10.5934      1.00000
    191     -10.5796      1.00000
    192     -10.4522      1.00000
    193     -10.2026      1.00000
    194     -10.1370      1.00000
    195     -10.0957      1.00000
    196     -10.0708      1.00000
    197     -10.0080      1.00000
    198      -9.9857      1.00000
    199      -9.9541      1.00000
    200      -9.8978      1.00000
    201      -9.8686      1.00000
    202      -9.8279      1.00000
    203      -9.7772      1.00000
    204      -9.7182      1.00000
    205      -9.2611      1.00000
    206      -9.0906      1.00000
    207      -8.9770      1.00000
    208      -8.9735      1.00000
    209      -8.9417      1.00000
    210      -8.9052      1.00000
    211      -8.8728      1.00000
    212      -8.8369      1.00000
    213      -8.8026      1.00000
    214      -8.7739      1.00000
    215      -8.7247      1.00000
    216      -8.6683      1.00000
    217      -8.5826      1.00000
    218      -8.4866      1.00000
    219      -8.4143      1.00000
    220      -8.3905      1.00000
    221      -8.2252      1.00000
    222      -8.1684      1.00000
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    224      -8.0660      1.00000
    225      -8.0390      1.00000
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    228      -8.0088      1.00000
    229      -7.9808      1.00000
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    233      -7.8888      1.00000
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    255      -7.2940      1.00000
    256      -6.9027      1.00000
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    259      -6.8593      1.00000
    260      -6.8486      1.00000
    261      -6.8380      1.00000
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    263      -6.8022      1.00000
    264      -6.7837      1.00000
    265      -6.7626      1.00000
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    271      -6.6363      1.00000
    272      -6.6104      1.00000
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    552      -1.9971      1.00000
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    576       7.4704      0.00000
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    680      10.6859      0.00000
 Fermi energy:         2.3199615545

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7818      1.00000
      3     -23.7382      1.00000
      4     -23.6808      1.00000
      5     -23.6706      1.00000
      6     -23.6445      1.00000
      7     -23.5518      1.00000
      8     -23.5012      1.00000
      9     -23.4011      1.00000
     10     -23.3692      1.00000
     11     -23.3398      1.00000
     12     -23.3121      1.00000
     13     -23.2927      1.00000
     14     -23.2596      1.00000
     15     -23.2320      1.00000
     16     -23.2138      1.00000
     17     -23.1046      1.00000
     18     -23.0720      1.00000
     19     -23.0507      1.00000
     20     -23.0371      1.00000
     21     -23.0272      1.00000
     22     -23.0080      1.00000
     23     -23.0002      1.00000
     24     -22.9738      1.00000
     25     -22.9203      1.00000
     26     -22.8878      1.00000
     27     -22.8746      1.00000
     28     -22.8672      1.00000
     29     -22.6587      1.00000
     30     -22.6070      1.00000
     31     -22.5787      1.00000
     32     -22.5176      1.00000
     33     -22.4802      1.00000
     34     -22.4266      1.00000
     35     -22.4088      1.00000
     36     -22.3730      1.00000
     37     -22.3611      1.00000
     38     -22.3295      1.00000
     39     -22.3048      1.00000
     40     -22.2945      1.00000
     41     -22.2812      1.00000
     42     -22.2700      1.00000
     43     -22.2298      1.00000
     44     -22.1933      1.00000
     45     -21.9340      1.00000
     46     -21.9298      1.00000
     47     -21.9293      1.00000
     48     -21.9189      1.00000
     49     -21.9133      1.00000
     50     -21.9118      1.00000
     51     -21.8964      1.00000
     52     -21.8948      1.00000
     53     -21.8929      1.00000
     54     -21.8925      1.00000
     55     -21.8727      1.00000
     56     -21.8706      1.00000
     57     -21.8510      1.00000
     58     -21.8173      1.00000
     59     -21.7745      1.00000
     60     -21.7584      1.00000
     61     -21.7380      1.00000
     62     -21.7250      1.00000
     63     -21.7064      1.00000
     64     -21.6894      1.00000
     65     -21.6287      1.00000
     66     -21.5861      1.00000
     67     -21.5683      1.00000
     68     -21.5600      1.00000
     69     -21.5439      1.00000
     70     -21.4860      1.00000
     71     -21.4712      1.00000
     72     -21.4646      1.00000
     73     -21.4548      1.00000
     74     -21.4422      1.00000
     75     -21.4311      1.00000
     76     -21.4105      1.00000
     77     -21.3841      1.00000
     78     -21.3697      1.00000
     79     -21.3495      1.00000
     80     -21.3057      1.00000
     81     -21.2554      1.00000
     82     -21.2171      1.00000
     83     -21.1928      1.00000
     84     -21.1628      1.00000
     85     -21.1426      1.00000
     86     -21.1387      1.00000
     87     -21.1303      1.00000
     88     -21.1084      1.00000
     89     -21.1042      1.00000
     90     -21.0943      1.00000
     91     -21.0874      1.00000
     92     -21.0765      1.00000
     93     -21.0705      1.00000
     94     -21.0576      1.00000
     95     -21.0491      1.00000
     96     -21.0449      1.00000
     97     -21.0376      1.00000
     98     -21.0261      1.00000
     99     -21.0202      1.00000
    100     -21.0161      1.00000
    101     -21.0076      1.00000
    102     -20.9859      1.00000
    103     -20.9817      1.00000
    104     -20.9801      1.00000
    105     -20.9609      1.00000
    106     -20.9531      1.00000
    107     -20.9350      1.00000
    108     -20.9080      1.00000
    109     -20.8532      1.00000
    110     -20.8474      1.00000
    111     -20.8192      1.00000
    112     -20.8180      1.00000
    113     -20.8032      1.00000
    114     -20.7991      1.00000
    115     -20.7880      1.00000
    116     -20.7371      1.00000
    117     -20.6864      1.00000
    118     -20.6740      1.00000
    119     -20.6428      1.00000
    120     -20.6336      1.00000
    121     -20.6207      1.00000
    122     -20.6192      1.00000
    123     -20.6154      1.00000
    124     -20.5989      1.00000
    125     -19.9004      1.00000
    126     -19.7867      1.00000
    127     -19.6176      1.00000
    128     -19.4656      1.00000
    129     -13.6474      1.00000
    130     -13.6407      1.00000
    131     -13.6381      1.00000
    132     -13.6264      1.00000
    133     -13.6233      1.00000
    134     -13.6222      1.00000
    135     -13.6201      1.00000
    136     -13.6169      1.00000
    137     -13.6132      1.00000
    138     -13.6114      1.00000
    139     -13.6091      1.00000
    140     -13.6029      1.00000
    141     -13.5999      1.00000
    142     -13.5980      1.00000
    143     -13.5927      1.00000
    144     -13.5904      1.00000
    145     -13.5807      1.00000
    146     -13.5747      1.00000
    147     -13.5717      1.00000
    148     -13.5683      1.00000
    149     -13.5653      1.00000
    150     -13.5641      1.00000
    151     -13.5538      1.00000
    152     -13.5500      1.00000
    153     -13.5486      1.00000
    154     -13.5425      1.00000
    155     -13.5355      1.00000
    156     -13.5347      1.00000
    157     -13.5295      1.00000
    158     -13.5279      1.00000
    159     -13.5205      1.00000
    160     -13.4995      1.00000
    161     -13.4961      1.00000
    162     -13.4874      1.00000
    163     -13.4834      1.00000
    164     -13.4658      1.00000
    165     -13.4626      1.00000
    166     -13.4435      1.00000
    167     -13.4143      1.00000
    168     -13.3304      1.00000
    169     -13.3119      1.00000
    170     -13.2181      1.00000
    171     -13.0358      1.00000
    172     -13.0094      1.00000
    173     -12.9882      1.00000
    174     -12.9847      1.00000
    175     -12.9506      1.00000
    176     -12.9037      1.00000
    177     -11.5978      1.00000
    178     -11.4484      1.00000
    179     -11.4218      1.00000
    180     -11.3070      1.00000
    181     -11.0278      1.00000
    182     -10.9166      1.00000
    183     -10.8881      1.00000
    184     -10.8249      1.00000
    185     -10.7846      1.00000
    186     -10.7785      1.00000
    187     -10.7241      1.00000
    188     -10.6884      1.00000
    189     -10.6169      1.00000
    190     -10.5915      1.00000
    191     -10.5781      1.00000
    192     -10.4496      1.00000
    193     -10.2024      1.00000
    194     -10.1350      1.00000
    195     -10.0952      1.00000
    196     -10.0678      1.00000
    197     -10.0080      1.00000
    198      -9.9833      1.00000
    199      -9.9517      1.00000
    200      -9.8977      1.00000
    201      -9.8646      1.00000
    202      -9.8276      1.00000
    203      -9.7735      1.00000
    204      -9.7149      1.00000
    205      -9.2600      1.00000
    206      -9.0896      1.00000
    207      -8.9769      1.00000
    208      -8.9730      1.00000
    209      -8.9413      1.00000
    210      -8.9051      1.00000
    211      -8.8720      1.00000
    212      -8.8330      1.00000
    213      -8.8013      1.00000
    214      -8.7714      1.00000
    215      -8.7204      1.00000
    216      -8.6659      1.00000
    217      -8.5788      1.00000
    218      -8.4856      1.00000
    219      -8.4121      1.00000
    220      -8.3887      1.00000
    221      -8.2235      1.00000
    222      -8.1659      1.00000
    223      -8.1201      1.00000
    224      -8.0659      1.00000
    225      -8.0390      1.00000
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    228      -8.0087      1.00000
    229      -7.9802      1.00000
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    238      -7.8046      1.00000
    239      -7.7665      1.00000
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    256      -6.9026      1.00000
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    258      -6.8742      1.00000
    259      -6.8590      1.00000
    260      -6.8482      1.00000
    261      -6.8378      1.00000
    262      -6.8127      1.00000
    263      -6.8016      1.00000
    264      -6.7832      1.00000
    265      -6.7621      1.00000
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    268      -6.6698      1.00000
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    452      -3.3462      1.00000
    453      -3.3235      1.00000
    454      -3.3211      1.00000
    455      -3.3090      1.00000
    456      -3.3020      1.00000
    457      -3.2925      1.00000
    458      -3.2833      1.00000
    459      -3.2599      1.00000
    460      -3.2399      1.00000
    461      -3.2363      1.00000
    462      -3.2217      1.00000
    463      -3.2178      1.00000
    464      -3.1967      1.00000
    465      -3.1820      1.00000
    466      -3.1669      1.00000
    467      -3.1523      1.00000
    468      -3.1306      1.00000
    469      -3.1245      1.00000
    470      -3.1196      1.00000
    471      -3.1113      1.00000
    472      -3.1069      1.00000
    473      -3.0964      1.00000
    474      -3.0942      1.00000
    475      -3.0804      1.00000
    476      -3.0725      1.00000
    477      -3.0570      1.00000
    478      -3.0331      1.00000
    479      -3.0249      1.00000
    480      -3.0194      1.00000
    481      -3.0085      1.00000
    482      -2.9870      1.00000
    483      -2.9725      1.00000
    484      -2.9650      1.00000
    485      -2.9530      1.00000
    486      -2.9393      1.00000
    487      -2.9346      1.00000
    488      -2.9283      1.00000
    489      -2.9085      1.00000
    490      -2.8868      1.00000
    491      -2.8826      1.00000
    492      -2.8710      1.00000
    493      -2.8548      1.00000
    494      -2.8479      1.00000
    495      -2.8319      1.00000
    496      -2.8120      1.00000
    497      -2.8049      1.00000
    498      -2.8042      1.00000
    499      -2.7983      1.00000
    500      -2.7804      1.00000
    501      -2.7603      1.00000
    502      -2.7562      1.00000
    503      -2.7443      1.00000
    504      -2.7307      1.00000
    505      -2.7173      1.00000
    506      -2.7108      1.00000
    507      -2.7065      1.00000
    508      -2.6825      1.00000
    509      -2.6547      1.00000
    510      -2.6373      1.00000
    511      -2.6276      1.00000
    512      -2.6220      1.00000
    513      -2.6043      1.00000
    514      -2.6026      1.00000
    515      -2.5908      1.00000
    516      -2.5738      1.00000
    517      -2.5586      1.00000
    518      -2.5498      1.00000
    519      -2.5455      1.00000
    520      -2.5341      1.00000
    521      -2.5239      1.00000
    522      -2.5140      1.00000
    523      -2.4913      1.00000
    524      -2.4849      1.00000
    525      -2.4671      1.00000
    526      -2.4557      1.00000
    527      -2.4258      1.00000
    528      -2.4218      1.00000
    529      -2.4093      1.00000
    530      -2.3856      1.00000
    531      -2.3536      1.00000
    532      -2.3273      1.00000
    533      -2.3124      1.00000
    534      -2.2749      1.00000
    535      -2.2454      1.00000
    536      -2.2354      1.00000
    537      -2.2064      1.00000
    538      -2.1774      1.00000
    539      -2.1297      1.00000
    540      -2.1223      1.00000
    541      -2.1149      1.00000
    542      -2.0755      1.00000
    543      -2.0667      1.00000
    544      -2.0463      1.00000
    545      -2.0330      1.00000
    546      -2.0166      1.00000
    547      -2.0099      1.00000
    548      -1.9964      1.00000
    549      -1.9914      1.00000
    550      -1.9703      1.00000
    551      -1.9506      1.00000
    552      -1.9362      1.00000
    553      -1.9089      1.00000
    554      -1.8798      1.00000
    555      -1.8678      1.00000
    556      -1.7832      1.00000
    557      -1.7371      1.00000
    558      -1.5329      1.00000
    559      -1.3742      1.00000
    560      -1.1573      1.00000
    561       2.0590      1.00000
    562       5.7993      0.00000
    563       7.0545      0.00000
    564       7.0848      0.00000
    565       7.1104      0.00000
    566       7.1552      0.00000
    567       7.1662      0.00000
    568       7.2369      0.00000
    569       7.2963      0.00000
    570       7.3580      0.00000
    571       7.3927      0.00000
    572       7.4706      0.00000
    573       7.5341      0.00000
    574       7.5756      0.00000
    575       7.9027      0.00000
    576       8.2544      0.00000
    577       8.2661      0.00000
    578       8.3162      0.00000
    579       8.3298      0.00000
    580       8.3460      0.00000
    581       8.3793      0.00000
    582       8.4285      0.00000
    583       8.4463      0.00000
    584       8.5012      0.00000
    585       8.5135      0.00000
    586       8.5399      0.00000
    587       8.6089      0.00000
    588       8.6544      0.00000
    589       8.7300      0.00000
    590       8.7411      0.00000
    591       8.7563      0.00000
    592       8.7802      0.00000
    593       8.8475      0.00000
    594       8.8898      0.00000
    595       8.9268      0.00000
    596       8.9633      0.00000
    597       8.9929      0.00000
    598       9.0565      0.00000
    599       9.0671      0.00000
    600       9.1302      0.00000
    601       9.1593      0.00000
    602       9.1700      0.00000
    603       9.2010      0.00000
    604       9.2303      0.00000
    605       9.2419      0.00000
    606       9.2532      0.00000
    607       9.2710      0.00000
    608       9.2888      0.00000
    609       9.2974      0.00000
    610       9.3306      0.00000
    611       9.3423      0.00000
    612       9.3583      0.00000
    613       9.3915      0.00000
    614       9.4141      0.00000
    615       9.4230      0.00000
    616       9.4373      0.00000
    617       9.4653      0.00000
    618       9.4791      0.00000
    619       9.4963      0.00000
    620       9.5134      0.00000
    621       9.5608      0.00000
    622       9.5879      0.00000
    623       9.6156      0.00000
    624       9.6294      0.00000
    625       9.6509      0.00000
    626       9.6685      0.00000
    627       9.6756      0.00000
    628       9.6993      0.00000
    629       9.7141      0.00000
    630       9.7368      0.00000
    631       9.7407      0.00000
    632       9.7516      0.00000
    633       9.7642      0.00000
    634       9.7788      0.00000
    635       9.7869      0.00000
    636       9.8037      0.00000
    637       9.8437      0.00000
    638       9.8682      0.00000
    639       9.8809      0.00000
    640       9.9043      0.00000
    641       9.9105      0.00000
    642       9.9482      0.00000
    643       9.9585      0.00000
    644       9.9877      0.00000
    645      10.0193      0.00000
    646      10.0366      0.00000
    647      10.0746      0.00000
    648      10.0810      0.00000
    649      10.1171      0.00000
    650      10.1545      0.00000
    651      10.1774      0.00000
    652      10.1866      0.00000
    653      10.1954      0.00000
    654      10.2070      0.00000
    655      10.2298      0.00000
    656      10.2571      0.00000
    657      10.2923      0.00000
    658      10.2996      0.00000
    659      10.3090      0.00000
    660      10.3166      0.00000
    661      10.3315      0.00000
    662      10.3557      0.00000
    663      10.3756      0.00000
    664      10.3859      0.00000
    665      10.4226      0.00000
    666      10.4535      0.00000
    667      10.4622      0.00000
    668      10.4804      0.00000
    669      10.5124      0.00000
    670      10.5170      0.00000
    671      10.5413      0.00000
    672      10.5459      0.00000
    673      10.5683      0.00000
    674      10.5814      0.00000
    675      10.6021      0.00000
    676      10.6200      0.00000
    677      10.6261      0.00000
    678      10.6570      0.00000
    679      10.6862      0.00000
    680      10.7028      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.118  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.080
  0.182   2.593  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.118  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.080  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.055   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.689
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.731   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.702   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.263
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.750   0.000   5.306
  138        1.555   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.285
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.293
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001  -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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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  -0.000   0.000  -0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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       -0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000   0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.632   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    520.4678: real time    522.6480
    FORNL :  cpu time      0.8066: real time      0.8102
    STRESS:  cpu time      2.4303: real time      2.4410
    FORCOR:  cpu time      0.1942: real time      0.1949
    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  -14574.59093-13305.69581-14593.13535   297.97964  -194.62893   907.19161
  Hartree  8665.83247  9790.11489  8636.50956   186.41808  -162.96330   714.05489
  E(xc)   -3265.50774 -3261.20117 -3264.09456    -1.15395    -0.13386     0.29109
  Local   -9926.91214-12300.69298 -9853.47256  -483.36484   363.81776 -1617.84982
  n-local  -524.23454  -580.51953  -546.46956    14.99388     1.01257    -2.26398
  augment   648.52093   655.88041   648.78065    -3.29937     0.34921    -1.09387
  Kinetic 19640.38834 19656.61199 19643.74093    -6.88393     3.34768    -1.88516
  Fock    -3097.00146 -3093.43926 -3094.36839    -1.13932    -1.44466     1.21314
  -------------------------------------------------------------------------------------
  Total     -36.28469   -41.72107   -25.28891     3.55018     9.35648    -0.34211
  in kB     -19.18157   -22.05546   -13.36875     1.87677     4.94622    -0.18085
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.113E+01 -.446E+02 0.292E+02   -.141E+01 0.429E+02 -.289E+02   0.204E+00 0.123E+01 -.210E+00
   -.367E+01 -.747E+01 0.956E+01   0.330E+01 0.705E+01 -.950E+01   0.272E+00 0.312E+00 -.448E-01
   -.295E+02 0.478E+02 0.329E+02   0.282E+02 -.463E+02 -.323E+02   0.956E+00 -.117E+01 -.504E+00
   0.113E+01 -.113E+02 0.298E+02   -.143E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.796E+01 -.749E+01 0.341E+02   -.818E+01 0.720E+01 -.335E+02   0.159E+00 0.218E+00 -.432E+00
   0.966E+01 -.277E+01 0.210E+02   -.996E+01 0.246E+01 -.207E+02   0.222E+00 0.232E+00 -.292E+00
   0.186E+02 0.322E+01 0.225E+02   -.188E+02 -.326E+01 -.221E+02   0.145E+00 0.295E-01 -.301E+00
   0.834E+01 -.710E+01 0.298E+02   -.862E+01 0.681E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.685E+01 -.485E+01 -.216E+02   -.635E+01 0.487E+01 0.212E+02   -.364E+00 -.884E-02 0.306E+00
   0.804E+01 0.114E+02 -.311E+02   -.764E+01 -.111E+02 0.303E+02   -.287E+00 -.209E+00 0.526E+00
   -.834E+01 0.210E+02 -.187E+02   0.852E+01 -.204E+02 0.184E+02   -.134E+00 -.439E+00 0.249E+00
   -.431E+00 0.676E+01 -.274E+02   0.778E+00 -.645E+01 0.268E+02   -.257E+00 -.229E+00 0.431E+00
   -.187E+02 -.693E+01 -.168E+02   0.188E+02 0.704E+01 0.166E+02   -.754E-01 -.777E-01 0.176E+00
   -.249E+02 0.204E+02 -.788E+02   0.244E+02 -.197E+02 0.768E+02   0.370E+00 -.556E+00 0.152E+01
   -.267E+01 0.120E+02 -.280E+02   0.296E+01 -.116E+02 0.276E+02   -.217E+00 -.302E+00 0.317E+00
   -.814E+01 -.268E+01 -.252E+02   0.839E+01 0.283E+01 0.246E+02   -.180E+00 -.116E+00 0.421E+00
   -.181E+02 -.746E+00 -.588E+01   0.170E+02 0.108E+01 0.513E+01   0.124E+01 -.344E+00 0.778E+00
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   0.125E+02 0.981E+01 -.146E+03   -.175E+02 -.105E+02 0.171E+03   0.409E+01 0.576E+00 -.199E+02
   0.104E+02 0.748E+01 -.147E+03   -.137E+02 -.864E+01 0.172E+03   0.267E+01 0.933E+00 -.202E+02
   0.144E+02 0.844E+01 -.141E+03   -.194E+02 -.881E+01 0.166E+03   0.408E+01 0.300E+00 -.200E+02
   0.169E+02 0.113E+02 -.147E+03   -.221E+02 -.118E+02 0.172E+03   0.421E+01 0.403E+00 -.203E+02
   -.252E+01 -.136E+02 0.152E+03   0.722E+01 0.138E+02 -.177E+03   -.380E+01 -.191E+00 0.203E+02
   -.603E+01 -.849E+01 0.144E+03   0.106E+02 0.947E+01 -.170E+03   -.372E+01 -.786E+00 0.204E+02
   -.189E+02 -.113E+01 0.149E+03   0.246E+02 0.234E+01 -.174E+03   -.466E+01 -.973E+00 0.201E+02
   -.150E+02 -.100E+02 0.151E+03   0.209E+02 0.110E+02 -.176E+03   -.482E+01 -.809E+00 0.205E+02
   -.135E+02 -.177E+02 0.147E+03   0.164E+02 0.167E+02 -.172E+03   -.240E+01 0.780E+00 0.198E+02
   -.114E+02 -.847E+01 0.148E+03   0.162E+02 0.913E+01 -.173E+03   -.389E+01 -.527E+00 0.202E+02
   -.879E+01 -.636E+01 0.148E+03   0.140E+02 0.715E+01 -.173E+03   -.419E+01 -.633E+00 0.199E+02
   -.140E+02 -.101E+02 0.146E+03   0.192E+02 0.107E+02 -.171E+03   -.423E+01 -.493E+00 0.200E+02
   -.112E+03 0.377E+02 -.512E+01   0.132E+03 -.440E+02 0.886E+01   -.163E+02 0.519E+01 -.301E+01
   -.105E+03 0.385E+02 -.131E+02   0.125E+03 -.450E+02 0.168E+02   -.161E+02 0.533E+01 -.297E+01
   -.871E+02 0.872E+02 0.330E+02   0.115E+03 -.886E+02 -.272E+02   -.225E+02 0.115E+01 -.471E+01
   -.111E+03 0.432E+02 -.761E+01   0.131E+03 -.501E+02 0.115E+02   -.161E+02 0.567E+01 -.315E+01
   -.106E+03 0.431E+02 -.166E+01   0.126E+03 -.495E+02 0.469E+01   -.162E+02 0.524E+01 -.244E+01
   -.108E+03 0.460E+02 -.746E+01   0.128E+03 -.529E+02 0.111E+02   -.161E+02 0.561E+01 -.297E+01
   -.107E+03 0.497E+02 -.570E+01   0.128E+03 -.572E+02 0.868E+01   -.169E+02 0.611E+01 -.241E+01
   -.105E+03 0.423E+02 -.593E+01   0.125E+03 -.491E+02 0.929E+01   -.163E+02 0.554E+01 -.271E+01
   0.108E+03 -.408E+02 0.201E+02   -.126E+03 0.471E+02 -.245E+02   0.146E+02 -.515E+01 0.356E+01
   0.105E+03 -.313E+02 0.505E+01   -.125E+03 0.371E+02 -.784E+01   0.160E+02 -.469E+01 0.225E+01
   0.107E+03 -.385E+02 0.490E+01   -.127E+03 0.452E+02 -.828E+01   0.162E+02 -.547E+01 0.273E+01
   0.106E+03 -.424E+02 0.659E+01   -.126E+03 0.485E+02 -.102E+02   0.161E+02 -.496E+01 0.293E+01
   0.108E+03 -.500E+02 0.104E+02   -.128E+03 0.567E+02 -.140E+02   0.163E+02 -.548E+01 0.289E+01
   0.110E+03 -.417E+02 0.108E+01   -.129E+03 0.485E+02 -.505E+01   0.161E+02 -.558E+01 0.320E+01
   0.109E+03 -.386E+02 0.482E+01   -.129E+03 0.450E+02 -.808E+01   0.163E+02 -.519E+01 0.263E+01
   0.107E+03 -.481E+02 0.619E+01   -.127E+03 0.546E+02 -.983E+01   0.166E+02 -.532E+01 0.294E+01
   -.698E+02 -.582E+02 0.734E+02   0.839E+02 0.649E+02 -.864E+02   -.114E+02 -.547E+01 0.105E+02
   -.736E+02 -.486E+02 0.700E+02   0.877E+02 0.552E+02 -.836E+02   -.113E+02 -.535E+01 0.110E+02
   -.767E+02 -.335E+02 0.717E+02   0.907E+02 0.403E+02 -.856E+02   -.113E+02 -.550E+01 0.113E+02
   -.752E+02 -.495E+02 0.768E+02   0.892E+02 0.563E+02 -.898E+02   -.113E+02 -.544E+01 0.106E+02
   -.728E+02 -.502E+02 0.761E+02   0.858E+02 0.563E+02 -.898E+02   -.106E+02 -.488E+01 0.111E+02
   -.746E+02 -.437E+02 0.760E+02   0.884E+02 0.502E+02 -.899E+02   -.112E+02 -.527E+01 0.113E+02
   -.713E+02 -.438E+02 0.743E+02   0.852E+02 0.502E+02 -.878E+02   -.112E+02 -.520E+01 0.110E+02
   -.717E+02 -.504E+02 0.771E+02   0.855E+02 0.573E+02 -.903E+02   -.111E+02 -.558E+01 0.107E+02
   0.777E+02 0.438E+02 -.762E+02   -.915E+02 -.497E+02 0.905E+02   0.112E+02 0.479E+01 -.115E+02
   0.757E+02 0.463E+02 -.647E+02   -.881E+02 -.522E+02 0.773E+02   0.100E+02 0.473E+01 -.102E+02
   0.717E+02 0.533E+02 -.729E+02   -.852E+02 -.602E+02 0.863E+02   0.110E+02 0.557E+01 -.109E+02
   0.692E+02 0.503E+02 -.726E+02   -.828E+02 -.575E+02 0.861E+02   0.110E+02 0.584E+01 -.109E+02
   0.767E+02 0.460E+02 -.770E+02   -.907E+02 -.528E+02 0.908E+02   0.113E+02 0.556E+01 -.111E+02
   0.611E+02 0.403E+02 -.770E+02   -.760E+02 -.458E+02 0.886E+02   0.121E+02 0.446E+01 -.937E+01
   0.755E+02 0.502E+02 -.744E+02   -.893E+02 -.568E+02 0.881E+02   0.112E+02 0.530E+01 -.111E+02
   0.767E+02 0.475E+02 -.738E+02   -.907E+02 -.542E+02 0.873E+02   0.113E+02 0.542E+01 -.109E+02
   -.189E+02 -.277E+02 -.582E+01   0.188E+02 0.269E+02 0.533E+01   0.214E+00 0.568E+00 0.470E+00
 -----------------------------------------------------------------------------------------------
   0.389E+01 -.869E+00 0.100E+02   0.423E-12 -.455E-12 -.492E-12   -.382E+01 0.107E+01 -.921E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58277      2.55427      4.98845        -0.000317     -0.000977      0.000179
      1.61233     -1.00611     11.86015        -0.000689      0.000299      0.000779
      1.73613     10.31009      4.94695         0.002958     -0.001860     -0.001339
     -0.18989      6.50415     11.88846        -0.001509      0.000017      0.000686
     10.92712      2.63242      4.98476        -0.000198     -0.000400      0.000072
      8.94426     -1.00844     11.83918        -0.000691     -0.001181     -0.000410
      9.20581     10.17900      4.97526         0.000280     -0.001838      0.000231
      7.14905      6.51003     11.84878        -0.000334     -0.000377     -0.000242
     -0.00758      1.19879      1.91453        -0.000859      0.000262     -0.000203
     -1.96805     -2.42352      8.76361         0.002835      0.000862     -0.000467
     -1.87040      8.75797      1.90689        -0.000258      0.000497      0.000613
     -3.84775      5.09356      8.78190         0.000869      0.000645     -0.000773
      7.17877      1.16943      1.96831        -0.001319     -0.001243      0.001228
      5.27065     -2.36922      8.64960         0.000208     -0.000087     -0.000781
      5.45765      8.74569      1.91057        -0.000152     -0.000543     -0.000572
      3.45503      5.07101      8.77206        -0.000334     -0.000117      0.000275
      1.86705     -5.26426     12.33411        -0.000693      0.000033      0.000288
      2.02818      5.95124      5.47548         0.000463      0.000061      0.000328
      0.05134      2.30346     12.33812        -0.000300     -0.000618     -0.001248
     11.23470     -1.60965      5.45935         0.001026     -0.001909     -0.001226
      9.16850     -5.24030     12.33149         0.000674     -0.001617     -0.001924
      9.35893      5.93340      5.45947        -0.000019     -0.000242     -0.000689
      7.38201      2.27864     12.34619         0.000444     -0.002126      0.000845
     -0.29624      5.45277      1.41832         0.000258      0.001395     -0.000463
     -2.27665      1.82526      8.29040         0.000167      0.001008      0.000470
     -2.12436     12.94580      1.40319        -0.001107      0.000142     -0.000186
     -4.09704      9.27209      8.30438        -0.000196     -0.000147      0.001282
      7.01340      5.44038      1.43070        -0.000834     -0.000467      0.000950
      5.03289      1.78087      8.31364         0.000056     -0.000037     -0.000505
      5.23220     12.95837      1.42116        -0.000381     -0.001137     -0.000008
      3.21781      9.34839      8.27693         0.000480      0.001323      0.000752
      3.82503      5.41358      1.15008        -0.000215     -0.000329     -0.000257
      1.82403      1.75910      8.09144        -0.000401     -0.003472      0.001916
      2.01761     12.91810      1.19300        -0.000876     -0.000168      0.000868
      0.00751      9.31401      8.00947        -0.004218      0.000893     -0.005641
     11.15732      5.38923      1.17265        -0.000611     -0.000690     -0.000723
      9.19604      1.74235      8.06441        -0.005473     -0.001757      0.002439
      9.34775     12.92165      1.15110        -0.000269      0.000734     -0.000353
      7.36324      9.24148      8.06486         0.000528     -0.001107      0.000924
     -0.23052     -1.52143      5.71439         0.001374      0.002043      0.000689
     -2.28689     -5.15898     12.54336        -0.005277     -0.000349     -0.002821
     -2.10245      5.97925      5.70543         0.002940      0.003563     -0.001034
     -4.07239      2.34203     12.58125        -0.004740     -0.001559     -0.003356
      7.13465     -1.56466      5.72861         0.005743      0.001428     -0.001276
      5.04670     -5.19696     12.60489        -0.000277     -0.000469      0.000325
      5.22049      5.99037      5.71960         0.000678     -0.000980      0.001376
      3.24667      2.34192     12.58311        -0.000198      0.001931      0.003018
      3.76732      2.44907      1.01821        -0.001226      0.000060      0.000312
      1.76274     -1.20528      8.07503         0.000404      0.001057      0.000149
      1.97718      9.93729      1.07731         0.000206      0.001056      0.001049
     -0.03539      6.32197      7.95875        -0.000866      0.001828     -0.000741
     11.10661      2.40072      1.08345         0.000249     -0.001030     -0.000320
      9.23312     -1.24138      7.97294         0.000440     -0.001356     -0.000205
      9.29578      9.93223      1.07270        -0.002868     -0.000256      0.007800
      7.31409      6.26490      7.95714         0.001720     -0.002383      0.000816
     -0.22614      1.45942      5.81191         0.003786      0.003395     -0.004173
     -2.22726     -2.18340     12.66429        -0.000121      0.000415     -0.000254
     -2.07969      8.95921      5.78043         0.006851      0.003685     -0.002049
     -4.02668      5.30851     12.69322        -0.001235     -0.000779      0.000760
      7.08867      1.43349      5.82693         0.000852      0.005262      0.002629
      5.09752     -2.20929     12.69552         0.000776      0.011181      0.004345
      5.28696      8.97909      5.80376         0.000922     -0.001035     -0.000139
      3.28630      5.32956     12.66579        -0.001123      0.000260     -0.000696
      3.60654     -0.16190      2.70835        -0.001639     -0.000233     -0.000033
      1.60251     -3.84253      9.63160        -0.001630     -0.000503      0.001966
      1.83228      7.32697      2.73977         0.000075     -0.000185      0.000041
     -0.15412      3.71538      9.62475        -0.000062      0.000991      0.000079
     10.96124     -0.20702      2.74730        -0.000920     -0.000612      0.000413
      8.98114     -3.85183      9.62187         0.002343      0.001543      0.001167
      9.15538      7.31602      2.74134        -0.006999      0.005842      0.003771
      7.16842      3.65011      9.62545         0.001199     -0.002702      0.001079
     -0.09249      4.06704      4.14328         0.000688      0.001723     -0.001195
     -2.07990      0.43120     11.00569         0.000968      0.000257     -0.000758
     -1.90774     11.52857      4.09687         0.004058      0.001185     -0.000443
     -3.88252      7.91822     11.02190        -0.003147     -0.000124     -0.000735
      7.21507      4.05669      4.15515        -0.000252     -0.001048      0.000854
      5.25279      0.40389     11.03534        -0.000858     -0.000739      0.000442
      5.53855     11.58031      4.12151         0.001596     -0.001514     -0.001448
      3.43656      7.93772     10.99820        -0.000736      0.000380     -0.000409
     -1.75381     -1.98325      5.83697         0.001824     -0.001627     -0.003417
     -3.80710     -5.62090     12.68236         0.001319      0.000101     -0.001057
     -3.62862      5.53291      5.84380         0.000763     -0.000174     -0.002943
     -5.59883      1.90267     12.72445         0.001190     -0.002160     -0.000287
      5.70146     -2.16284      5.92286        -0.000434     -0.002313     -0.001755
      3.52640     -5.66208     12.74197        -0.000504     -0.000002      0.000289
      3.69292      5.55990      5.86758         0.000043      0.000189      0.002161
      1.71865      1.90267     12.71196        -0.000317      0.001555      0.000116
      5.35479      5.85133      1.02578        -0.000958     -0.000017      0.000394
      3.36153      2.16310      7.95829        -0.000110      0.001157     -0.000066
      3.55533     13.33503      1.05858        -0.001445     -0.000998      0.001417
      1.54596      9.71791      7.89806         0.000675      0.001308     -0.000660
     12.68345      5.83339      1.03712        -0.000982      0.000194      0.000084
     10.70742      2.23874      7.91542         0.002578      0.000749      0.000642
     10.86811     13.37207      0.99122        -0.002674     -0.000060     -0.000079
      8.89049      9.67341      7.92706         0.000625      0.000181      0.000918
      3.90537      1.37725      2.20114        -0.001080     -0.000654     -0.000383
      1.71177     -2.23815      9.33673        -0.000049      0.001239      0.000017
      2.10027      8.88906      2.30929         0.000232     -0.000017      0.000211
      0.08030      5.29340      9.21679        -0.001694      0.001548     -0.001018
     11.22729      1.36351      2.32894        -0.001432     -0.000405      0.000631
      9.31605     -2.29398      9.21205         0.000340     -0.001268      0.000297
      9.41133      8.88259      2.30833        -0.000456     -0.001081     -0.000085
      7.44922      5.21126      9.18733         0.001568     -0.002197      0.001063
     -0.33987      2.49906      4.56550        -0.000358      0.002535      0.000155
     -2.35088     -1.13279     11.43205         0.000774      0.000643     -0.000252
     -2.30585      9.97332      4.53516        -0.000597      0.003392      0.001711
     -4.17355      6.36347     11.46592        -0.001048     -0.000148      0.001257
      6.97310      2.49155      4.59146         0.000903     -0.001216      0.000560
      4.96912     -1.15577     11.46722        -0.001625     -0.001069      0.000597
      5.21438     10.02527      4.56208        -0.000489     -0.002110      0.000457
      3.17087      6.36611     11.41767        -0.001398      0.000625     -0.000459
      5.02774      2.39755      0.06183        -0.001011      0.000023      0.001430
      3.10739     -1.32864      7.29745        -0.000438     -0.000541     -0.001479
      3.23981      9.86674      0.11579        -0.000470      0.001175     -0.000125
      1.22839      6.22652      7.00239        -0.000316      0.000480     -0.000187
     12.36095      2.31486      0.11384        -0.001360     -0.001162      0.002072
     10.49845     -1.34354      7.01858         0.001247     -0.003166     -0.001193
     10.55268      9.84195      0.11065         0.001822     -0.001471     -0.001831
      8.56829      6.19601      6.98823         0.002345     -0.003241      0.000971
     -1.50005      1.55206      6.75738        -0.001743      0.003404      0.000453
     -3.47527     -2.10956     13.64275         0.000191      0.001714      0.000217
     -3.31495      8.99379      6.77904        -0.000734      0.001505      0.000089
     -5.29535      5.34166     13.63967        -0.001096     -0.001687      0.000558
      5.83592      1.54245      6.79192         0.000273     -0.000588      0.001504
      3.84917     -2.12874     13.67017        -0.001305     -0.001318     -0.000935
      4.02406      9.06829      6.75757        -0.001996     -0.000638      0.000627
      2.02536      5.41704     13.62560        -0.000550     -0.000166     -0.000309
      4.85521     -1.05826      2.12166        -0.000781      0.000381      0.000848
      2.84399     -4.63923      8.92822         0.000457      0.001814      0.000295
      3.05742      6.46435      2.09451        -0.001161      0.001113      0.000410
      1.09243      2.88116      8.99411         0.000484      0.001085      0.001196
     12.18644     -1.07038      2.10733         0.000167      0.000120      0.000267
     10.19732     -4.75900      9.02508        -0.000644     -0.002023      0.001395
     10.38108      6.44117      2.11319         0.000876     -0.002147     -0.000090
      8.39373      2.76174      9.01849         0.000952     -0.003457      0.000742
     -1.33470      4.92061      4.76635         0.001918      0.004261     -0.002123
     -3.31549      1.29119     11.62850         0.000490      0.000202     -0.002303
     -3.06441     12.47460      4.76862         0.007009      0.005450      0.003342
     -5.10158      8.82639     11.61186         0.000582     -0.000066     -0.000803
      5.99020      4.93434      4.77894        -0.000385     -0.000614     -0.001987
      4.02842      1.29145     11.64924        -0.000068      0.000584     -0.000529
      8.00021     -2.49298      4.73174         0.003070      0.000067     -0.001038
      2.21822      8.80191     11.64855        -0.000283      0.001906      0.000109
      3.63769     -0.05316      4.27520        -0.002148     -0.001085     -0.000211
      1.74888     -3.95057     11.21762        -0.000205      0.000388     -0.000053
      1.92179      7.26482      4.33399         0.000756      0.000160     -0.000331
     -0.07383      3.64510     11.22412        -0.000395      0.000557     -0.002120
     11.05629     -0.27118      4.34431         0.000185     -0.001162      0.000210
      9.03317     -3.89990     11.22350        -0.001765     -0.000766      0.000400
      9.24855      7.26715      4.33857        -0.000739     -0.001625      0.000904
      7.25094      3.60983     11.22434         0.000047     -0.001759      0.001877
     -0.17277      4.12322      2.54382         0.000531      0.000775     -0.001144
     -2.15658      0.49117      9.40938         0.002136      0.000222     -0.000971
     -2.09770     11.59287      2.49741        -0.001740      0.000891      0.000232
     -3.96039      7.93664      9.42283         0.000810     -0.000994      0.000840
      7.11761      4.10845      2.55620        -0.001446     -0.000549      0.001083
      5.18691      0.46107      9.44096        -0.000821     -0.000315      0.000234
      5.43647     11.61317      2.51880         0.000544     -0.001871     -0.001248
      3.34207      8.00967      9.40299        -0.000474      0.000130     -0.000755
      3.65447      3.90940      1.72921        -0.001013     -0.000106      0.000216
      1.57662      0.28937      8.73107         0.000956     -0.002186     -0.001549
      1.86031     11.40435      1.76418        -0.002393     -0.000514     -0.000101
     -0.16898      7.80644      8.61134         0.000066      0.001696     -0.000263
     11.00263      3.87941      1.75814        -0.000258     -0.000494     -0.000154
      9.12987      0.23282      8.66254         0.001819     -0.001617      0.001102
      9.19279     11.41253      1.73642        -0.000342     -0.000220     -0.001667
      7.20647      7.73096      8.65136         0.002482     -0.001558     -0.000376
     -0.11181     -0.00717      5.12519         0.000432      0.001611      0.003305
     -2.13834     -3.64806     11.95813        -0.000229      0.000569     -0.000392
     -1.94303      7.47911      5.10786         0.000145      0.003550      0.000057
     -3.89681      3.84537     11.98845         0.000001     -0.000636      0.001376
      7.19258     -0.03248      5.14761         0.000877     -0.002297      0.000182
      5.19452     -3.68666     12.02444        -0.000486     -0.002919     -0.001111
      5.38666      7.49734      5.13073         0.000268     -0.001055      0.000113
      3.39977      3.85059     11.99520         0.000224      0.000633     -0.000413
      1.30483      4.54394      4.74301         0.001391     -0.000222     -0.000451
     -0.67923      0.89966     11.60752         0.001103     -0.000070     -0.000967
     -0.45881     11.84772      4.59628         0.006879     -0.002274     -0.006402
     -2.47056      8.35808     11.62138         0.002399      0.000937     -0.000184
      8.62812      4.53059      4.72681         0.001141     -0.000478     -0.000791
      6.66373      0.85922     11.62979        -0.001070     -0.001606      0.000535
      6.96911     11.99604      4.70317         0.002085     -0.001321     -0.003071
      4.84824      8.38958     11.59073        -0.000967     -0.000136      0.000216
      2.22293     -0.66838      2.07287        -0.000470      0.000386     -0.001526
      0.20741     -4.36131      9.05358         0.000349      0.000228      0.000716
      0.42296      6.86299      2.14910        -0.001745      0.000193     -0.001236
     -1.55175      3.23120      9.02708        -0.000181      0.000732      0.000536
      9.55339     -0.66584      2.15303        -0.000613     -0.001224      0.000151
      7.57386     -4.29232      9.01287        -0.000340     -0.000452     -0.000844
      7.74418      6.84679      2.16322        -0.000036      0.000326      0.000922
      5.75525      3.19927      9.04224         0.001195     -0.000915      0.000015
      1.15497      1.77985      6.60491        -0.000568      0.003036      0.000234
     -0.82221     -1.87086     13.42387        -0.000524     -0.001620     -0.000182
     -0.67767      9.30118      6.53081        -0.001056      0.001597      0.000114
     -2.63054      5.63020     13.46331        -0.001139      0.000789      0.000785
      8.49517      1.74275      6.59529         0.001155     -0.000870      0.001425
      6.50481     -1.89857     13.45285        -0.002272     -0.000289     -0.000909
      6.68168      9.26794      6.58884         0.000293     -0.000095      0.000503
      4.68115      5.64429     13.43624        -0.000973      0.001379     -0.000637
      2.35969      2.15129      0.26051        -0.000452      0.000501      0.000987
      0.41313     -1.51241      7.20447        -0.001716      0.002704      0.002135
      0.58460      9.61925      0.29875         0.000810     -0.002501     -0.000274
     -1.42357      5.96915      7.18603        -0.000191      0.002438      0.000293
      9.70607      2.08469      0.32176        -0.000657     -0.000415     -0.000304
      7.86040     -1.52207      7.18876         0.001155     -0.000747     -0.000364
      7.89351      9.62405      0.30610        -0.000277     -0.000309     -0.001002
      5.91066      5.96071      7.19608         0.000957     -0.000917      0.001492
      3.84930     -1.56518      5.49475         0.001096     -0.002098     -0.001404
 -----------------------------------------------------------------------------------
    total drift:                                0.061946      0.066051      0.047118


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49966898 eV

  energy  without entropy=    -2093.49966898  energy(sigma->0) =    -2093.49966898

 d Force = 0.1299529E-04[ 0.882E-05, 0.172E-04]  d Energy = 0.1064583E-04 0.235E-05
 d Force = 0.1972696E-01[ 0.197E-01, 0.197E-01]  d Ewald  = 0.1972570E-01 0.126E-05


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


    POTLOK:  cpu time      2.8814: real time      2.8906


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.807E-04   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1170
 eigenvalue spectrum of G is  7.4654  0.6182  0.0824  0.3017


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


    WAVPRE:  cpu time      0.0202: real time      0.0885
    FEWALD:  cpu time      0.0120: real time      0.0124

 real space projection operators:
  total allocation   :      20739.08 KBytes
  max/ min on nodes  :       1243.65        469.49

    ORTHCH:  cpu time      0.5821: real time      0.5847
    POTLOK:  cpu time      2.8682: real time      2.8776
    EDDIAG:  cpu time    281.4669: real time    282.7202
    CHARGE:  cpu time      0.1729: real time      0.1737
 writing wavefunctions
     LOOP+:  cpu time   4665.2190: real time   4703.3297


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      4.5909: real time      4.6090
    SETDIJ:  cpu time      2.9410: real time      2.9527
    TRIAL :  cpu time    289.6397: real time    291.2808
    CORREC:  cpu time    277.1222: real time    278.4626
    CHARGE:  cpu time      0.1677: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time    574.4739: real time    577.4861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1190457E-04  (-0.1458173E-04)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299228 magnetization       2.8715386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.76485988
  -Hartree energ DENC   =    -27092.45589777
  -exchange      EXHF   =      4808.53060002
  -V(xc)+E(xc)   XCENC  =      1971.02053291
  PAW double counting   =    319221.88129019  -318344.26850843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22053282
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49965668 eV

  energy without entropy =    -2093.49965668  energy(sigma->0) =    -2093.49965668
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1827: real time      0.1836
    SETDIJ:  cpu time      2.6804: real time      2.6887
    TRIAL :  cpu time    275.7260: real time    277.0720
    CORREC:  cpu time    303.4870: real time    306.0054
    CHARGE:  cpu time      1.3991: real time      1.4052
    --------------------------------------------
      LOOP:  cpu time    583.4763: real time    587.3674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1459782E-04  (-0.2848403E-05)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299415 magnetization       2.8715385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.76485988
  -Hartree energ DENC   =    -27092.44853269
  -exchange      EXHF   =      4808.53033508
  -V(xc)+E(xc)   XCENC  =      1971.02040458
  PAW double counting   =    319221.51165285  -318343.89880764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22758267
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49967128 eV

  energy without entropy =    -2093.49967128  energy(sigma->0) =    -2093.49967128
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      1.3142: real time      1.6537
    SETDIJ:  cpu time      2.6854: real time      2.6944
    TRIAL :  cpu time    277.0579: real time    278.2931
    CORREC:  cpu time    279.2951: real time    280.6598
    CHARGE:  cpu time      0.1656: real time      0.1663
    --------------------------------------------
      LOOP:  cpu time    560.5727: real time    563.5233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2848482E-05  (-0.6171467E-06)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299386 magnetization       2.8715389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.76485988
  -Hartree energ DENC   =    -27092.45333922
  -exchange      EXHF   =      4808.53063872
  -V(xc)+E(xc)   XCENC  =      1971.02055969
  PAW double counting   =    319221.67406800  -318344.06132442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22313611
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49967413 eV

  energy without entropy =    -2093.49967413  energy(sigma->0) =    -2093.49967413
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1826: real time      0.1834
    SETDIJ:  cpu time      2.6854: real time      2.6940
    TRIAL :  cpu time    275.3173: real time    276.5245
    CORREC:  cpu time    276.5868: real time    277.8008
    EDDIAG:  cpu time    317.8554: real time    323.6124
    CHARGE:  cpu time      1.1661: real time      1.1708
    --------------------------------------------
      LOOP:  cpu time    873.7944: real time    881.9986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6171294E-06  (-0.1458522E-06)
 number of electron    1126.0000065 magnetization       3.9999997
 augmentation part      142.3299371 magnetization       2.8715391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42472.76485988
  -Hartree energ DENC   =    -27092.45337245
  -exchange      EXHF   =      4808.53054859
  -V(xc)+E(xc)   XCENC  =      1971.02054600
  PAW double counting   =    319221.72562609  -318344.11285353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10800.22308700
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.49967474 eV

  energy without entropy =    -2093.49967474  energy(sigma->0) =    -2093.49967474
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9909


 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  -5.0354       2  -5.2478       3  -4.6990       4  -5.3181       5  -5.3598
       6  -5.3617       7  -5.2087       8  -5.3656       9  -5.3320      10  -5.2383
      11  -5.2825      12  -5.3388      13  -5.3472      14  -4.7274      15  -5.3489
      16  -5.3453      17 -70.7505      18 -70.8659      19 -70.9338      20 -70.8042
      21 -70.9002      22 -70.9071      23 -70.9034      24 -70.9337      25 -70.9010
      26 -70.7001      27 -70.8047      28 -70.9160      29 -70.8035      30 -70.9160
      31 -70.8557      32 -82.1249      33 -82.0207      34 -82.0558      35 -82.0579
      36 -82.1776      37 -82.1278      38 -82.1184      39 -82.0805      40 -81.8727
      41 -82.1350      42 -82.1106      43 -82.1399      44 -81.3988      45 -82.1358
      46 -82.1309      47 -82.1695      48 -81.9127      49 -81.4326      50 -82.1038
      51 -82.1247      52 -82.1559      53 -81.9503      54 -82.1448      55 -82.1407
      56 -82.0486      57 -82.1685      58 -81.9822      59 -82.0956      60 -82.0047
      61 -82.1176      62 -82.0709      63 -82.1624      64 -81.1451      65 -81.6024
      66 -81.7558      67 -81.8026      68 -81.7868      69 -81.7444      70 -81.8295
      71 -81.8023      72 -81.7679      73 -81.7886      74 -81.0915      75 -81.8100
      76 -81.7897      77 -81.7668      78 -81.6457      79 -81.7983      80 -63.3490
      81 -63.5727      82 -63.5660      83 -63.5844      84 -62.2059      85 -63.5664
      86 -63.5316      87 -63.5934      88 -63.5810      89 -63.4620      90 -63.5322
      91 -63.4112      92 -63.5943      93 -63.5650      94 -63.4965      95 -63.5000
      96 -64.0252      97 -64.0632      98 -64.3404      99 -64.3934     100 -64.3951
     101 -64.3115     102 -64.4095     103 -64.4179     104 -64.3405     105 -64.3993
     106 -64.0839     107 -64.3975     108 -64.3285     109 -64.3547     110 -64.3136
     111 -64.4156     112 -63.3669     113 -62.2039     114 -63.4778     115 -63.4517
     116 -63.4988     117 -63.3849     118 -63.4747     119 -63.4996     120 -63.4364
     121 -63.5148     122 -63.3749     123 -63.3871     124 -63.3406     125 -63.4612
     126 -63.3621     127 -63.4973     128 -64.0162     129 -64.1515     130 -64.2687
     131 -64.2316     132 -64.2626     133 -64.2228     134 -64.3159     135 -64.2896
     136 -64.2713     137 -64.2842     138 -63.9279     139 -64.3078     140 -64.2651
     141 -64.2895     142 -63.9232     143 -64.2732     144 -62.0235     145 -63.0983
     146 -63.1734     147 -63.2917     148 -63.2294     149 -63.2198     150 -63.2668
     151 -63.2716     152 -63.2589     153 -63.2430     154 -62.9258     155 -63.2513
     156 -63.2472     157 -63.1583     158 -63.1978     159 -63.2185     160 -64.2102
     161 -64.0131     162 -64.2058     163 -64.2032     164 -64.3114     165 -64.2264
     166 -64.2649     167 -64.2691     168 -64.1218     169 -64.2962     170 -64.1968
     171 -64.2773     172 -63.9659     173 -64.2510     174 -64.2481     175 -64.3190
     176 -63.1974     177 -63.2538     178 -61.9107     179 -63.2646     180 -63.2451
     181 -63.2455     182 -63.1401     183 -63.2506     184 -62.9651     185 -63.1406
     186 -63.2342     187 -63.2655     188 -63.2247     189 -63.1553     190 -63.2624
     191 -63.2045     192 -64.2578     193 -64.3885     194 -64.1958     195 -64.3259
     196 -64.3085     197 -64.3665     198 -64.2936     199 -64.3723     200 -64.3095
     201 -64.0536     202 -64.3629     203 -64.3395     204 -64.3556     205 -63.9969
     206 -64.3784     207 -64.3641     208 -36.5501



 E-fermi :   2.3199     XC(G=0):  -6.3653     alpha+bet : -9.1601

 Fermi energy:         0.2950406558

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7819      1.00000
      3     -23.7384      1.00000
      4     -23.6811      1.00000
      5     -23.6706      1.00000
      6     -23.6444      1.00000
      7     -23.5525      1.00000
      8     -23.5019      1.00000
      9     -23.4012      1.00000
     10     -23.3692      1.00000
     11     -23.3398      1.00000
     12     -23.3125      1.00000
     13     -23.2931      1.00000
     14     -23.2600      1.00000
     15     -23.2324      1.00000
     16     -23.2150      1.00000
     17     -23.1046      1.00000
     18     -23.0720      1.00000
     19     -23.0506      1.00000
     20     -23.0371      1.00000
     21     -23.0275      1.00000
     22     -23.0090      1.00000
     23     -23.0003      1.00000
     24     -22.9742      1.00000
     25     -22.9215      1.00000
     26     -22.8888      1.00000
     27     -22.8766      1.00000
     28     -22.8697      1.00000
     29     -22.6588      1.00000
     30     -22.6076      1.00000
     31     -22.5790      1.00000
     32     -22.5184      1.00000
     33     -22.4802      1.00000
     34     -22.4267      1.00000
     35     -22.4089      1.00000
     36     -22.3730      1.00000
     37     -22.3614      1.00000
     38     -22.3302      1.00000
     39     -22.3055      1.00000
     40     -22.2954      1.00000
     41     -22.2833      1.00000
     42     -22.2716      1.00000
     43     -22.2315      1.00000
     44     -22.1957      1.00000
     45     -21.9341      1.00000
     46     -21.9298      1.00000
     47     -21.9294      1.00000
     48     -21.9188      1.00000
     49     -21.9132      1.00000
     50     -21.9115      1.00000
     51     -21.8966      1.00000
     52     -21.8947      1.00000
     53     -21.8929      1.00000
     54     -21.8927      1.00000
     55     -21.8727      1.00000
     56     -21.8706      1.00000
     57     -21.8512      1.00000
     58     -21.8175      1.00000
     59     -21.7749      1.00000
     60     -21.7591      1.00000
     61     -21.7389      1.00000
     62     -21.7259      1.00000
     63     -21.7075      1.00000
     64     -21.6902      1.00000
     65     -21.6300      1.00000
     66     -21.5862      1.00000
     67     -21.5684      1.00000
     68     -21.5601      1.00000
     69     -21.5441      1.00000
     70     -21.4863      1.00000
     71     -21.4712      1.00000
     72     -21.4648      1.00000
     73     -21.4550      1.00000
     74     -21.4422      1.00000
     75     -21.4312      1.00000
     76     -21.4106      1.00000
     77     -21.3842      1.00000
     78     -21.3699      1.00000
     79     -21.3497      1.00000
     80     -21.3059      1.00000
     81     -21.2555      1.00000
     82     -21.2172      1.00000
     83     -21.1929      1.00000
     84     -21.1629      1.00000
     85     -21.1427      1.00000
     86     -21.1388      1.00000
     87     -21.1304      1.00000
     88     -21.1084      1.00000
     89     -21.1043      1.00000
     90     -21.0945      1.00000
     91     -21.0874      1.00000
     92     -21.0767      1.00000
     93     -21.0706      1.00000
     94     -21.0577      1.00000
     95     -21.0492      1.00000
     96     -21.0450      1.00000
     97     -21.0376      1.00000
     98     -21.0262      1.00000
     99     -21.0203      1.00000
    100     -21.0160      1.00000
    101     -21.0077      1.00000
    102     -20.9860      1.00000
    103     -20.9818      1.00000
    104     -20.9804      1.00000
    105     -20.9614      1.00000
    106     -20.9534      1.00000
    107     -20.9355      1.00000
    108     -20.9081      1.00000
    109     -20.8531      1.00000
    110     -20.8476      1.00000
    111     -20.8193      1.00000
    112     -20.8180      1.00000
    113     -20.8035      1.00000
    114     -20.7993      1.00000
    115     -20.7879      1.00000
    116     -20.7408      1.00000
    117     -20.6863      1.00000
    118     -20.6742      1.00000
    119     -20.6430      1.00000
    120     -20.6336      1.00000
    121     -20.6206      1.00000
    122     -20.6199      1.00000
    123     -20.6155      1.00000
    124     -20.6037      1.00000
    125     -20.0035      1.00000
    126     -19.8946      1.00000
    127     -19.7273      1.00000
    128     -19.5788      1.00000
    129     -13.6475      1.00000
    130     -13.6408      1.00000
    131     -13.6380      1.00000
    132     -13.6266      1.00000
    133     -13.6233      1.00000
    134     -13.6222      1.00000
    135     -13.6201      1.00000
    136     -13.6170      1.00000
    137     -13.6131      1.00000
    138     -13.6115      1.00000
    139     -13.6091      1.00000
    140     -13.6030      1.00000
    141     -13.5998      1.00000
    142     -13.5980      1.00000
    143     -13.5927      1.00000
    144     -13.5903      1.00000
    145     -13.5808      1.00000
    146     -13.5745      1.00000
    147     -13.5717      1.00000
    148     -13.5684      1.00000
    149     -13.5652      1.00000
    150     -13.5642      1.00000
    151     -13.5540      1.00000
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    680      10.6859      0.00000
 Fermi energy:         2.3199284344

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8123      1.00000
      2     -23.7818      1.00000
      3     -23.7383      1.00000
      4     -23.6808      1.00000
      5     -23.6706      1.00000
      6     -23.6444      1.00000
      7     -23.5520      1.00000
      8     -23.5012      1.00000
      9     -23.4012      1.00000
     10     -23.3692      1.00000
     11     -23.3398      1.00000
     12     -23.3123      1.00000
     13     -23.2927      1.00000
     14     -23.2597      1.00000
     15     -23.2319      1.00000
     16     -23.2138      1.00000
     17     -23.1046      1.00000
     18     -23.0720      1.00000
     19     -23.0506      1.00000
     20     -23.0370      1.00000
     21     -23.0274      1.00000
     22     -23.0079      1.00000
     23     -23.0002      1.00000
     24     -22.9740      1.00000
     25     -22.9203      1.00000
     26     -22.8878      1.00000
     27     -22.8745      1.00000
     28     -22.8672      1.00000
     29     -22.6587      1.00000
     30     -22.6070      1.00000
     31     -22.5788      1.00000
     32     -22.5175      1.00000
     33     -22.4801      1.00000
     34     -22.4265      1.00000
     35     -22.4088      1.00000
     36     -22.3730      1.00000
     37     -22.3612      1.00000
     38     -22.3295      1.00000
     39     -22.3049      1.00000
     40     -22.2944      1.00000
     41     -22.2812      1.00000
     42     -22.2702      1.00000
     43     -22.2298      1.00000
     44     -22.1934      1.00000
     45     -21.9341      1.00000
     46     -21.9298      1.00000
     47     -21.9294      1.00000
     48     -21.9188      1.00000
     49     -21.9132      1.00000
     50     -21.9115      1.00000
     51     -21.8966      1.00000
     52     -21.8947      1.00000
     53     -21.8929      1.00000
     54     -21.8927      1.00000
     55     -21.8727      1.00000
     56     -21.8706      1.00000
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    647      10.0746      0.00000
    648      10.0810      0.00000
    649      10.1171      0.00000
    650      10.1545      0.00000
    651      10.1774      0.00000
    652      10.1866      0.00000
    653      10.1954      0.00000
    654      10.2070      0.00000
    655      10.2298      0.00000
    656      10.2571      0.00000
    657      10.2923      0.00000
    658      10.2996      0.00000
    659      10.3090      0.00000
    660      10.3166      0.00000
    661      10.3315      0.00000
    662      10.3557      0.00000
    663      10.3757      0.00000
    664      10.3858      0.00000
    665      10.4226      0.00000
    666      10.4535      0.00000
    667      10.4622      0.00000
    668      10.4804      0.00000
    669      10.5124      0.00000
    670      10.5170      0.00000
    671      10.5414      0.00000
    672      10.5459      0.00000
    673      10.5683      0.00000
    674      10.5814      0.00000
    675      10.6021      0.00000
    676      10.6200      0.00000
    677      10.6261      0.00000
    678      10.6570      0.00000
    679      10.6862      0.00000
    680      10.7028      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
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.003   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 pseudopotential strength for first ion, spin component:           2
-14.124   0.007  -0.014 -13.171   0.006  -0.012   0.004  -0.007
  0.007 -14.171  -0.004   0.006 -13.214  -0.004  -0.001   0.001
 -0.014  -0.004 -14.180  -0.012  -0.004 -13.222   0.001  -0.001
-13.171   0.006  -0.012 -12.281   0.006  -0.011   0.004  -0.007
  0.006 -13.214  -0.004   0.006 -12.319  -0.003  -0.001   0.001
 -0.012  -0.004 -13.222  -0.011  -0.003 -12.327   0.001  -0.001
  0.004  -0.001   0.001   0.004  -0.001   0.001   0.965  -3.604
 -0.007   0.001  -0.001  -0.007   0.001  -0.001  -3.604  13.677
 -0.002   0.000  -0.011  -0.002   0.000  -0.011   0.003  -0.007
  0.001  -0.013   0.000   0.001  -0.012   0.000  -0.001   0.003
  0.008   0.003   0.002   0.007   0.002   0.002   0.002  -0.006
  0.000  -0.001   0.004   0.000  -0.001   0.004   0.001  -0.002
  0.015   0.002  -0.002   0.014   0.002  -0.002   0.005  -0.014
 total augmentation occupancy for first ion, spin component:           1
  3.113   0.182  -0.128  -1.118  -0.182   0.116   0.196  -0.003   0.009   0.039  -0.025  -0.003  -0.080
  0.182   2.593  -0.022  -0.182  -0.630   0.017  -0.028   0.000  -0.003   0.046  -0.025  -0.001  -0.031
 -0.128  -0.022   2.449   0.116   0.017  -0.493   0.026  -0.000   0.009  -0.003  -0.009  -0.028   0.006
 -1.118  -0.182   0.116   1.131   0.181  -0.102  -0.219  -0.011  -0.007  -0.038   0.020   0.002   0.067
 -0.182  -0.630   0.017   0.181   0.680  -0.012   0.030   0.002   0.003  -0.036   0.023   0.002   0.029
  0.116   0.017  -0.493  -0.102  -0.012   0.550  -0.028  -0.002  -0.002   0.003   0.007   0.024  -0.004
  0.196  -0.028   0.026  -0.219   0.030  -0.028   0.271   0.014  -0.008   0.016  -0.008  -0.001  -0.025
 -0.003   0.000  -0.000  -0.011   0.002  -0.002   0.014   0.001  -0.000   0.001  -0.000  -0.000  -0.001
  0.009  -0.003   0.009  -0.007   0.003  -0.002  -0.008  -0.000   0.007   0.000   0.001  -0.002  -0.000
  0.039   0.046  -0.003  -0.038  -0.036   0.003   0.016   0.001   0.000   0.008  -0.002  -0.001  -0.007
 -0.025  -0.025  -0.009   0.020   0.023   0.007  -0.008  -0.000   0.001  -0.002   0.012  -0.001   0.005
 -0.003  -0.001  -0.028   0.002   0.002   0.024  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.080  -0.031   0.006   0.067   0.029  -0.004  -0.025  -0.001  -0.000  -0.007   0.005  -0.000   0.014
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.004   0.001  -0.003  -0.004  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.004   0.003   0.000  -0.004  -0.003  -0.000   0.002   0.000   0.000   0.001  -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
 -0.003  -0.004  -0.001   0.003   0.004   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -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
  0.001   0.002   0.000  -0.001  -0.002  -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   0.001   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
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.055   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.689
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.731   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.701   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.263
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.750   0.000   5.306
  138        1.555   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.285
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.294
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001  -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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000  -0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.632   3.834

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    513.9666: real time    516.1116
    FORNL :  cpu time      0.8008: real time      0.8052
    STRESS:  cpu time      2.4028: real time      2.4175
    FORCOR:  cpu time      0.1944: real time      0.1952
    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  -14574.63412-13305.69630-14593.09635   297.98991  -194.69440   907.23860
  Hartree  8665.82616  9790.10400  8636.52261   186.41216  -162.97684   714.05592
  E(xc)   -3265.50748 -3261.20114 -3264.09459    -1.15409    -0.13366     0.29090
  Local   -9926.86730-12300.67986 -9853.52098  -483.36711   363.89099 -1617.89184
  n-local  -524.25060  -580.52125  -546.45454    14.99488     0.99837    -2.25464
  augment   648.52145   655.88033   648.78064    -3.29923     0.34938    -1.09438
  Kinetic 19640.38986 19656.61026 19643.73890    -6.88510     3.35289    -1.88986
  Fock    -3097.00157 -3093.43976 -3094.37060    -1.13977    -1.44322     1.21535
  -------------------------------------------------------------------------------------
  Total     -36.30324   -41.72334   -25.27452     3.55164     9.34351    -0.32994
  in kB     -19.19137   -22.05666   -13.36114     1.87754     4.93936    -0.17442
  external pressure =      -18.20 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
 -----------------------------------------------------------------------------------------------
   0.113E+01 -.446E+02 0.292E+02   -.141E+01 0.429E+02 -.289E+02   0.204E+00 0.123E+01 -.210E+00
   -.367E+01 -.747E+01 0.956E+01   0.330E+01 0.705E+01 -.950E+01   0.272E+00 0.312E+00 -.445E-01
   -.295E+02 0.478E+02 0.329E+02   0.282E+02 -.463E+02 -.323E+02   0.956E+00 -.117E+01 -.504E+00
   0.113E+01 -.113E+02 0.298E+02   -.143E+01 0.110E+02 -.292E+02   0.216E+00 0.239E+00 -.409E+00
   0.796E+01 -.749E+01 0.341E+02   -.818E+01 0.720E+01 -.335E+02   0.159E+00 0.218E+00 -.433E+00
   0.966E+01 -.277E+01 0.210E+02   -.996E+01 0.246E+01 -.207E+02   0.222E+00 0.232E+00 -.292E+00
   0.186E+02 0.322E+01 0.225E+02   -.188E+02 -.326E+01 -.221E+02   0.145E+00 0.293E-01 -.301E+00
   0.834E+01 -.710E+01 0.298E+02   -.862E+01 0.681E+01 -.292E+02   0.208E+00 0.212E+00 -.455E+00
   0.685E+01 -.485E+01 -.216E+02   -.635E+01 0.487E+01 0.212E+02   -.364E+00 -.888E-02 0.306E+00
   0.804E+01 0.114E+02 -.311E+02   -.764E+01 -.111E+02 0.303E+02   -.287E+00 -.209E+00 0.526E+00
   -.834E+01 0.210E+02 -.187E+02   0.852E+01 -.204E+02 0.184E+02   -.134E+00 -.439E+00 0.249E+00
   -.430E+00 0.676E+01 -.274E+02   0.778E+00 -.645E+01 0.268E+02   -.257E+00 -.229E+00 0.431E+00
   -.187E+02 -.693E+01 -.168E+02   0.188E+02 0.704E+01 0.166E+02   -.754E-01 -.777E-01 0.176E+00
   -.249E+02 0.204E+02 -.788E+02   0.244E+02 -.197E+02 0.768E+02   0.371E+00 -.556E+00 0.151E+01
   -.267E+01 0.120E+02 -.280E+02   0.296E+01 -.116E+02 0.276E+02   -.216E+00 -.302E+00 0.317E+00
   -.814E+01 -.268E+01 -.252E+02   0.839E+01 0.283E+01 0.246E+02   -.180E+00 -.116E+00 0.421E+00
   -.181E+02 -.749E+00 -.588E+01   0.170E+02 0.108E+01 0.513E+01   0.124E+01 -.343E+00 0.779E+00
   -.135E+02 -.773E+01 -.590E+01   0.128E+02 0.705E+01 0.485E+01   0.721E+00 0.743E+00 0.110E+01
   -.127E+02 -.769E+01 -.674E+01   0.119E+02 0.694E+01 0.605E+01   0.852E+00 0.823E+00 0.717E+00
   -.766E+01 -.883E+01 -.392E+01   0.761E+01 0.796E+01 0.340E+01   0.375E-01 0.938E+00 0.539E+00
   -.985E+01 -.682E+01 -.851E+01   0.920E+01 0.627E+01 0.755E+01   0.678E+00 0.594E+00 0.997E+00
   -.101E+02 -.562E+01 -.411E+01   0.942E+01 0.488E+01 0.333E+01   0.765E+00 0.794E+00 0.807E+00
   -.120E+02 -.586E+01 -.430E+01   0.112E+02 0.519E+01 0.362E+01   0.865E+00 0.721E+00 0.704E+00
   0.128E+02 0.841E+01 0.577E+01   -.120E+02 -.768E+01 -.486E+01   -.788E+00 -.791E+00 -.954E+00
   0.128E+02 0.479E+01 0.638E+01   -.120E+02 -.419E+01 -.568E+01   -.823E+00 -.645E+00 -.725E+00
   0.121E+02 0.451E+01 0.620E+01   -.113E+02 -.402E+01 -.536E+01   -.865E+00 -.531E+00 -.872E+00
   0.128E+02 0.923E+01 0.546E+01   -.119E+02 -.839E+01 -.475E+01   -.870E+00 -.919E+00 -.740E+00
   0.121E+02 0.836E+01 0.357E+01   -.113E+02 -.769E+01 -.292E+01   -.914E+00 -.726E+00 -.666E+00
   0.105E+02 0.279E+01 0.438E+01   -.970E+01 -.222E+01 -.366E+01   -.861E+00 -.621E+00 -.751E+00
   0.141E+02 0.633E+01 0.656E+01   -.132E+02 -.569E+01 -.576E+01   -.992E+00 -.697E+00 -.833E+00
   0.130E+02 0.766E+01 0.336E+01   -.122E+02 -.712E+01 -.277E+01   -.870E+00 -.583E+00 -.607E+00
   -.199E+02 -.144E+02 -.205E+02   0.219E+02 0.142E+02 0.204E+02   -.199E+01 0.152E+00 0.138E+00
   -.196E+02 -.167E+02 -.184E+02   0.216E+02 0.165E+02 0.181E+02   -.202E+01 0.222E+00 0.308E+00
   -.223E+02 -.123E+02 -.143E+02   0.241E+02 0.128E+02 0.143E+02   -.170E+01 -.445E+00 0.443E-01
   -.218E+02 -.800E+01 -.231E+02   0.241E+02 0.818E+01 0.225E+02   -.227E+01 -.171E+00 0.613E+00
   -.189E+02 -.996E+01 -.184E+02   0.210E+02 0.102E+02 0.176E+02   -.206E+01 -.236E+00 0.734E+00
   -.151E+02 -.139E+02 -.161E+02   0.173E+02 0.140E+02 0.155E+02   -.212E+01 -.184E+00 0.613E+00
   -.171E+02 -.137E+02 -.152E+02   0.194E+02 0.142E+02 0.147E+02   -.230E+01 -.439E+00 0.556E+00
   -.156E+02 -.109E+02 -.169E+02   0.178E+02 0.113E+02 0.163E+02   -.216E+01 -.379E+00 0.611E+00
   0.193E+02 0.908E+01 0.202E+02   -.215E+02 -.986E+01 -.196E+02   0.210E+01 0.774E+00 -.585E+00
   0.222E+02 0.125E+02 0.196E+02   -.242E+02 -.128E+02 -.184E+02   0.190E+01 0.259E+00 -.114E+01
   0.173E+02 0.153E+02 0.197E+02   -.194E+02 -.152E+02 -.192E+02   0.202E+01 -.494E-01 -.447E+00
   0.200E+02 0.132E+02 0.172E+02   -.219E+02 -.135E+02 -.168E+02   0.193E+01 0.269E+00 -.411E+00
   0.422E+00 0.390E+01 0.216E+02   -.639E+01 -.675E+01 -.200E+02   0.587E+01 0.282E+01 -.159E+01
   0.192E+02 0.103E+02 0.167E+02   -.212E+02 -.106E+02 -.162E+02   0.201E+01 0.285E+00 -.484E+00
   0.207E+02 0.120E+02 0.202E+02   -.229E+02 -.123E+02 -.196E+02   0.217E+01 0.267E+00 -.616E+00
   0.184E+02 0.120E+02 0.172E+02   -.205E+02 -.123E+02 -.166E+02   0.205E+01 0.337E+00 -.599E+00
   -.704E+01 0.222E+01 -.222E+02   0.972E+01 -.328E+01 0.207E+02   -.265E+01 0.104E+01 0.148E+01
   0.611E+01 0.330E+01 -.331E+02   0.557E+00 -.419E+01 0.290E+02   -.657E+01 0.890E+00 0.409E+01
   -.108E+02 0.122E+02 -.239E+02   0.130E+02 -.119E+02 0.216E+02   -.223E+01 -.281E+00 0.225E+01
   -.121E+02 0.670E+01 -.265E+02   0.143E+02 -.652E+01 0.238E+02   -.218E+01 -.174E+00 0.266E+01
   -.843E+01 0.746E+01 -.255E+02   0.106E+02 -.744E+01 0.228E+02   -.210E+01 -.275E-01 0.259E+01
   -.139E+02 0.734E+01 -.300E+02   0.148E+02 -.761E+01 0.264E+02   -.859E+00 0.265E+00 0.353E+01
   -.543E+01 0.115E+02 -.243E+02   0.781E+01 -.113E+02 0.215E+02   -.234E+01 -.240E+00 0.270E+01
   -.575E+01 0.110E+02 -.240E+02   0.796E+01 -.106E+02 0.215E+02   -.217E+01 -.370E+00 0.253E+01
   0.111E+02 -.132E+02 0.271E+02   -.133E+02 0.128E+02 -.247E+02   0.212E+01 0.413E+00 -.237E+01
   0.105E+02 -.846E+01 0.210E+02   -.127E+02 0.841E+01 -.186E+02   0.223E+01 0.525E-01 -.237E+01
   0.519E+01 -.443E+01 0.238E+02   -.758E+01 0.453E+01 -.216E+02   0.238E+01 -.852E-01 -.219E+01
   0.578E+01 -.113E+02 0.262E+02   -.849E+01 0.110E+02 -.236E+02   0.267E+01 0.307E+00 -.261E+01
   0.365E+01 -.153E+02 0.254E+02   -.618E+01 0.144E+02 -.229E+02   0.249E+01 0.904E+00 -.244E+01
   0.679E+01 -.643E+01 0.263E+02   -.915E+01 0.630E+01 -.237E+02   0.233E+01 0.129E+00 -.256E+01
   0.118E+02 -.688E+01 0.274E+02   -.141E+02 0.684E+01 -.246E+02   0.221E+01 0.364E-01 -.281E+01
   0.825E+01 -.105E+02 0.271E+02   -.104E+02 0.104E+02 -.244E+02   0.213E+01 0.128E+00 -.269E+01
   0.334E+01 -.142E+02 0.853E+01   -.647E+01 0.139E+02 -.224E+01   0.309E+01 0.331E+00 -.620E+01
   -.553E+01 -.715E+01 -.123E+02   0.234E+01 0.585E+01 0.148E+02   0.315E+01 0.128E+01 -.244E+01
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 -----------------------------------------------------------------------------------------------
   0.388E+01 -.849E+00 0.100E+02   -.220E-12 -.387E-12 -.244E-12   -.379E+01 0.104E+01 -.919E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.58277      2.55426      4.98845        -0.000348     -0.001006      0.000092
      1.61233     -1.00611     11.86016        -0.000793      0.000324      0.000712
      1.73614     10.31009      4.94694         0.003079     -0.001958     -0.001255
     -0.18989      6.50415     11.88847        -0.001617      0.000156      0.000629
     10.92712      2.63242      4.98476        -0.000179     -0.000421      0.000148
      8.94426     -1.00845     11.83918        -0.000681     -0.001278     -0.000444
      9.20581     10.17899      4.97526         0.000414     -0.001675      0.000409
      7.14905      6.51003     11.84878        -0.000500     -0.000441     -0.000345
     -0.00758      1.19879      1.91453        -0.001017      0.000352     -0.000176
     -1.96804     -2.42352      8.76361         0.002733      0.000949     -0.000671
     -1.87040      8.75797      1.90689        -0.000348      0.000545      0.000535
     -3.84775      5.09356      8.78189         0.000925      0.000622     -0.000913
      7.17876      1.16942      1.96832        -0.001459     -0.001225      0.001037
      5.27065     -2.36922      8.64960         0.000121     -0.000072     -0.000835
      5.45765      8.74569      1.91057        -0.000410     -0.000565     -0.000701
      3.45503      5.07101      8.77206        -0.000423      0.000027      0.000298
      1.86705     -5.26426     12.33411        -0.000533      0.000241      0.000489
      2.02818      5.95124      5.47548         0.000336      0.000142      0.000304
      0.05134      2.30344     12.33811        -0.000516      0.001484      0.000454
     11.23471     -1.60966      5.45935         0.001126     -0.001809     -0.001234
      9.16851     -5.24031     12.33148         0.000047     -0.001501     -0.001609
      9.35894      5.93340      5.45947         0.000096     -0.000457     -0.000576
      7.38201      2.27863     12.34620         0.000173     -0.002263      0.000728
     -0.29623      5.45278      1.41832        -0.001539      0.000487     -0.000599
     -2.27665      1.82527      8.29041        -0.000013      0.001059      0.000233
     -2.12436     12.94580      1.40319        -0.001354      0.000284     -0.000277
     -4.09704      9.27209      8.30439        -0.000038     -0.000214      0.000935
      7.01340      5.44038      1.43070        -0.000002      0.001071     -0.000705
      5.03289      1.78087      8.31364        -0.000356     -0.000210     -0.000125
      5.23220     12.95836      1.42116        -0.000701     -0.000976     -0.000253
      3.21782      9.34840      8.27694        -0.000004      0.001261      0.000660
      3.82503      5.41358      1.15008        -0.000841     -0.000275      0.000011
      1.82404      1.75910      8.09145        -0.000999     -0.003876      0.001559
      2.01761     12.91810      1.19301        -0.001368      0.000049      0.000764
      0.00747      9.31401      8.00942         0.002590      0.002433      0.002439
     11.15731      5.38923      1.17265        -0.000646     -0.000717     -0.000385
      9.19597      1.74235      8.06444         0.004991     -0.001295     -0.001033
      9.34775     12.92166      1.15110        -0.001228      0.000540     -0.000748
      7.36324      9.24147      8.06486         0.000511     -0.000713      0.000543
     -0.23051     -1.52141      5.71439         0.001206      0.001741      0.001104
     -2.28693     -5.15899     12.54334         0.001332      0.000484     -0.000128
     -2.10245      5.97926      5.70542         0.003175      0.003626     -0.000701
     -4.07243      2.34202     12.58121         0.003685     -0.000809      0.000799
      7.13467     -1.56466      5.72861         0.004525      0.001213     -0.001184
      5.04670     -5.19696     12.60490        -0.000741      0.000548     -0.000057
      5.22050      5.99037      5.71960         0.000416     -0.000924      0.001300
      3.24667      2.34193     12.58313        -0.000385      0.000225     -0.002491
      3.76731      2.44907      1.01821        -0.001288      0.000026      0.000266
      1.76274     -1.20528      8.07503         0.000304      0.000275     -0.000019
      1.97719      9.93730      1.07732        -0.000305      0.000337      0.000287
     -0.03539      6.32198      7.95875        -0.000724      0.001840     -0.000533
     11.10661      2.40071      1.08344        -0.000917     -0.000821      0.000207
      9.23312     -1.24138      7.97294         0.001010     -0.001626     -0.000822
      9.29578      9.93223      1.07275        -0.003602     -0.000095      0.003677
      7.31410      6.26490      7.95715         0.001870     -0.002370      0.000708
     -0.22612      1.45943      5.81189        -0.003494      0.002631      0.003557
     -2.22726     -2.18340     12.66429        -0.000267      0.000504     -0.000364
     -2.07965      8.95923      5.78042         0.004019      0.003394     -0.001279
     -4.02669      5.30851     12.69322        -0.000937     -0.000545      0.000930
      7.08868      1.43353      5.82695         0.000711      0.002858      0.001875
      5.09754     -2.20918     12.69554        -0.000420     -0.007512      0.005866
      5.28697      8.97908      5.80375        -0.000059     -0.001020      0.000895
      3.28629      5.32956     12.66578         0.000770      0.003191      0.000699
      3.60653     -0.16190      2.70835        -0.001317     -0.000037     -0.000205
      1.60249     -3.84255      9.63162         0.001168      0.001981     -0.000657
      1.83229      7.32696      2.73977        -0.000711      0.000022     -0.000417
     -0.15412      3.71538      9.62475        -0.000449      0.001394     -0.000521
     10.96124     -0.20703      2.74730        -0.000985     -0.000517      0.000261
      8.98117     -3.85181      9.62188        -0.001760     -0.002533     -0.000190
      9.15533      7.31606      2.74136         0.000469     -0.001770     -0.000511
      7.16843      3.65010      9.62545         0.000612     -0.002076      0.001516
     -0.09249      4.06704      4.14328         0.000701      0.002105     -0.001332
     -2.07990      0.43120     11.00568         0.000883      0.000261     -0.001061
     -1.90772     11.52857      4.09687         0.003637      0.001919     -0.000428
     -3.88253      7.91821     11.02190        -0.002336      0.000111     -0.000129
      7.21506      4.05668      4.15516        -0.000070     -0.000823      0.000645
      5.25279      0.40388     11.03534        -0.001267     -0.000048      0.000041
      5.53856     11.58030      4.12150         0.001456     -0.001612     -0.001318
      3.43656      7.93772     10.99820        -0.001373      0.000578     -0.000772
     -1.75380     -1.98326      5.83696         0.001733     -0.001587     -0.003612
     -3.80709     -5.62090     12.68235        -0.000528     -0.000238     -0.001108
     -3.62861      5.53291      5.84378         0.000831     -0.001143     -0.001746
     -5.59882      1.90266     12.72445        -0.000098     -0.002548     -0.000440
      5.70145     -2.16285      5.92285         0.000439     -0.001953     -0.001935
      3.52640     -5.66208     12.74197        -0.000670     -0.000101      0.000447
      3.69292      5.55990      5.86759         0.000195      0.000150      0.002196
      1.71865      1.90267     12.71196        -0.000467      0.001658      0.000070
      5.35478      5.85133      1.02578        -0.000771     -0.000020      0.000386
      3.36153      2.16310      7.95829        -0.000001      0.001180     -0.000074
      3.55532     13.33503      1.05859        -0.000942     -0.000948      0.001378
      1.54597      9.71792      7.89805        -0.000936      0.001117     -0.000864
     12.68344      5.83339      1.03712        -0.000877      0.000089     -0.000212
     10.70744      2.23875      7.91542        -0.000826     -0.000015      0.000780
     10.86809     13.37206      0.99122        -0.001489      0.000059     -0.000088
      8.89049      9.67341      7.92706         0.000192      0.000128      0.000886
      3.90536      1.37725      2.20114        -0.001171     -0.000672     -0.000274
      1.71178     -2.23814      9.33673        -0.000224      0.000472      0.000331
      2.10027      8.88906      2.30929         0.000198      0.000045      0.000127
      0.08029      5.29340      9.21678        -0.001733      0.001391     -0.000905
     11.22728      1.36350      2.32895        -0.001561     -0.000372      0.000615
      9.31605     -2.29398      9.21205         0.000491     -0.000696      0.000054
      9.41133      8.88258      2.30833        -0.000522     -0.000624      0.000250
      7.44923      5.21125      9.18734         0.001535     -0.002390      0.001028
     -0.33988      2.49907      4.56551        -0.000523      0.002520     -0.000176
     -2.35087     -1.13279     11.43205         0.000655      0.000627     -0.000284
     -2.30586      9.97333      4.53517        -0.000687      0.003524      0.001498
     -4.17356      6.36347     11.46593        -0.001179     -0.000102      0.001250
      6.97310      2.49154      4.59146         0.000842     -0.000755      0.000388
      4.96911     -1.15577     11.46722        -0.001796     -0.000415     -0.000071
      5.21438     10.02525      4.56209         0.000897      0.000072      0.000613
      3.17086      6.36612     11.41767        -0.001504      0.000606     -0.000508
      5.02774      2.39754      0.06185        -0.001378      0.000836     -0.000271
      3.10739     -1.32865      7.29745        -0.000356     -0.000482     -0.001672
      3.23981      9.86675      0.11579        -0.000382      0.001241     -0.000490
      1.22839      6.22653      7.00239        -0.000432      0.000476     -0.000270
     12.36094      2.31485      0.11385         0.001549     -0.001126     -0.000328
     10.49846     -1.34356      7.01857         0.000679     -0.003149     -0.000682
     10.55269      9.84195      0.11063         0.000100     -0.001241     -0.000271
      8.56830      6.19600      6.98823         0.002079     -0.003300      0.001074
     -1.50006      1.55208      6.75739        -0.000765      0.003399     -0.000710
     -3.47527     -2.10955     13.64276        -0.000913      0.001598     -0.001424
     -3.31495      8.99380      6.77903        -0.001176      0.000767      0.001286
     -5.29535      5.34165     13.63968        -0.001405     -0.001673      0.000451
      5.83593      1.54245      6.79193         0.000539      0.000540     -0.000348
      3.84917     -2.12875     13.67016        -0.001033     -0.000994      0.001072
      4.02404      9.06829      6.75758         0.000872     -0.000673     -0.001471
      2.02536      5.41704     13.62560        -0.000720     -0.000116     -0.000375
      4.85521     -1.05826      2.12166        -0.000860      0.000538      0.000778
      2.84400     -4.63922      8.92822         0.000223      0.001670     -0.000093
      3.05741      6.46436      2.09451        -0.000550      0.000550     -0.000198
      1.09243      2.88116      8.99411         0.000618      0.000951      0.001055
     12.18644     -1.07038      2.10733        -0.000143      0.000405      0.000451
     10.19731     -4.75901      9.02509        -0.000533     -0.002151      0.001258
     10.38109      6.44115      2.11319        -0.000905     -0.000764      0.000809
      8.39374      2.76173      9.01849         0.000016     -0.002744      0.001540
     -1.33469      4.92063      4.76634         0.001826      0.004384     -0.002166
     -3.31549      1.29118     11.62849         0.001610      0.000856     -0.001653
     -3.06439     12.47462      4.76863         0.007442      0.004961      0.002900
     -5.10158      8.82639     11.61186         0.000068      0.000259     -0.000568
      5.99019      4.93434      4.77893        -0.000704     -0.001068     -0.000348
      4.02842      1.29145     11.64924        -0.001978      0.000165      0.000042
      8.00022     -2.49298      4.73174         0.003262     -0.000021     -0.001116
      2.21821      8.80191     11.64855        -0.000039      0.001380     -0.000132
      3.63768     -0.05316      4.27520        -0.002224     -0.000917     -0.000101
      1.74888     -3.95057     11.21762        -0.000380      0.000331      0.000652
      1.92180      7.26482      4.33398         0.000666     -0.000015     -0.000202
     -0.07383      3.64510     11.22410        -0.000992      0.000907      0.001125
     11.05629     -0.27119      4.34431         0.000167     -0.001081      0.000145
      9.03317     -3.89990     11.22350        -0.001680     -0.000737      0.000724
      9.24854      7.26714      4.33858        -0.001008     -0.001245      0.000947
      7.25094      3.60982     11.22434         0.000013     -0.001653      0.001421
     -0.17277      4.12322      2.54381         0.000456      0.000665     -0.001244
     -2.15657      0.49118      9.40937         0.002087      0.000043     -0.000893
     -2.09771     11.59287      2.49741        -0.002071      0.000877      0.000272
     -3.96038      7.93664      9.42284        -0.000909     -0.000856     -0.000645
      7.11760      4.10845      2.55621        -0.001512     -0.000493      0.000925
      5.18691      0.46106      9.44097        -0.000920     -0.000289     -0.000063
      5.43647     11.61316      2.51879         0.000540     -0.001978     -0.001273
      3.34206      8.00967      9.40299        -0.000410     -0.000086     -0.000440
      3.65446      3.90940      1.72921        -0.001017      0.000133      0.000252
      1.57662      0.28934      8.73105         0.001872      0.002569      0.000040
      1.86030     11.40434      1.76418        -0.002405     -0.000092      0.000012
     -0.16898      7.80645      8.61134        -0.000108      0.001819     -0.000594
     11.00263      3.87941      1.75814        -0.000341     -0.000704     -0.000433
      9.12988      0.23281      8.66254         0.001576     -0.001617      0.001162
      9.19279     11.41253      1.73642        -0.000383     -0.000021     -0.001436
      7.20648      7.73095      8.65136         0.002412     -0.001668     -0.000433
     -0.11181     -0.00717      5.12521        -0.000419      0.002877      0.001341
     -2.13834     -3.64806     11.95812        -0.000568      0.000369     -0.000530
     -1.94302      7.47912      5.10787         0.000262      0.003241     -0.000008
     -3.89681      3.84537     11.98845        -0.000190     -0.000473      0.001081
      7.19258     -0.03250      5.14761         0.000710     -0.000413      0.000800
      5.19452     -3.68668     12.02443        -0.000656      0.000575     -0.000076
      5.38666      7.49734      5.13073         0.000346     -0.001245      0.000200
      3.39977      3.85059     11.99520         0.000213      0.000726     -0.000468
      1.30483      4.54394      4.74301         0.001279     -0.000280     -0.000583
     -0.67922      0.89966     11.60751         0.000493      0.000529      0.000444
     -0.45878     11.84771      4.59625         0.006777     -0.002298     -0.006549
     -2.47054      8.35809     11.62137        -0.000611     -0.000712      0.001423
      8.62813      4.53059      4.72681         0.000795     -0.000656     -0.000963
      6.66372      0.85922     11.62979        -0.000788     -0.001578      0.000618
      6.96912     11.99603      4.70316         0.002030     -0.001521     -0.003225
      4.84823      8.38958     11.59073        -0.000775     -0.000052      0.000270
      2.22293     -0.66837      2.07286        -0.000988      0.000380     -0.001842
      0.20741     -4.36131      9.05358        -0.000314      0.000035      0.000566
      0.42295      6.86299      2.14909        -0.000105      0.001252      0.000998
     -1.55175      3.23120      9.02708        -0.000162      0.000911      0.000559
      9.55339     -0.66585      2.15303        -0.000612     -0.001146      0.000115
      7.57385     -4.29232      9.01287         0.001011      0.000341     -0.000266
      7.74418      6.84679      2.16322        -0.000595      0.000364      0.000793
      5.75525      3.19927      9.04224         0.001265     -0.000859     -0.000036
      1.15497      1.77986      6.60491        -0.000447      0.003247      0.000362
     -0.82221     -1.87087     13.42387        -0.000102      0.000031      0.000097
     -0.67767      9.30119      6.53081        -0.000914      0.001959     -0.000803
     -2.63055      5.63020     13.46331        -0.001457      0.000773      0.000526
      8.49518      1.74275      6.59530        -0.000402      0.000284     -0.000177
      6.50479     -1.89857     13.45284        -0.001080      0.000183     -0.000094
      6.68168      9.26794      6.58884         0.000319     -0.000131      0.000704
      4.68114      5.64429     13.43624        -0.001032      0.001391     -0.000639
      2.35970      2.15129      0.26052        -0.001535      0.000379     -0.000350
      0.41312     -1.51240      7.20448        -0.002063      0.002740      0.001841
      0.58461      9.61924      0.29875         0.000223     -0.002480     -0.001475
     -1.42357      5.96916      7.18605        -0.000921      0.002343     -0.000513
      9.70607      2.08469      0.32176         0.000434     -0.001033     -0.001108
      7.86041     -1.52208      7.18876         0.001050     -0.000732     -0.000431
      7.89350      9.62405      0.30609         0.000409     -0.000133     -0.000065
      5.91067      5.96071      7.19609         0.000821     -0.000948      0.001216
      3.84931     -1.56519      5.49474         0.000987     -0.001868     -0.001413
 -----------------------------------------------------------------------------------
    total drift:                                0.079869      0.059681      0.060172


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2093.49967474 eV

  energy  without entropy=    -2093.49967474  energy(sigma->0) =    -2093.49967474

 d Force = 0.5599235E-05[ 0.152E-05, 0.968E-05]  d Energy = 0.5758242E-05-0.159E-06
 d Force = 0.4668663E-02[ 0.466E-02, 0.467E-02]  d Ewald  = 0.4668825E-02-0.162E-06


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


    POTLOK:  cpu time      2.8755: real time      2.8862


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.589E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6339
 eigenvalue spectrum of G is  0.1317  3.1362


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   3134.6433: real time   3164.3448
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.038   6.045   0.038   6.120
    2        0.035   6.040   0.034   6.109
    3        0.042   6.055   0.042   6.139
    4        0.036   6.040   0.034   6.109
    5        0.034   6.035   0.032   6.100
    6        0.033   6.034   0.032   6.100
    7        0.035   6.038   0.033   6.106
    8        0.034   6.035   0.032   6.100
    9        0.033   6.033   0.031   6.097
   10        0.034   6.037   0.033   6.105
   11        0.035   6.037   0.033   6.105
   12        0.035   6.037   0.033   6.105
   13        0.032   6.030   0.030   6.091
   14        0.043   6.056   0.043   6.141
   15        0.034   6.035   0.032   6.101
   16        0.034   6.035   0.032   6.100
   17        0.429   0.478   0.000   0.907
   18        0.423   0.468   0.000   0.891
   19        0.424   0.468   0.000   0.892
   20        0.425   0.469   0.000   0.893
   21        0.425   0.469   0.000   0.894
   22        0.425   0.470   0.000   0.894
   23        0.425   0.470   0.000   0.895
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.426   0.470   0.000   0.896
   27        0.426   0.473   0.000   0.899
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.893
   30        0.423   0.466   0.000   0.889
   31        0.421   0.464   0.000   0.884
   32        0.666   1.029   0.000   1.695
   33        0.665   1.025   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.662   1.019   0.000   1.681
   36        0.664   1.026   0.000   1.690
   37        0.664   1.026   0.000   1.690
   38        0.665   1.027   0.000   1.692
   39        0.665   1.029   0.000   1.694
   40        0.665   1.031   0.000   1.696
   41        0.665   1.029   0.000   1.694
   42        0.665   1.028   0.000   1.694
   43        0.665   1.029   0.000   1.694
   44        0.673   1.040   0.000   1.713
   45        0.664   1.027   0.000   1.691
   46        0.664   1.026   0.000   1.690
   47        0.664   1.027   0.000   1.691
   48        0.671   1.043   0.000   1.714
   49        0.676   1.041   0.000   1.717
   50        0.666   1.029   0.000   1.695
   51        0.665   1.024   0.000   1.689
   52        0.666   1.026   0.000   1.692
   53        0.669   1.036   0.000   1.705
   54        0.666   1.028   0.000   1.693
   55        0.667   1.029   0.000   1.696
   56        0.666   1.028   0.000   1.694
   57        0.666   1.026   0.000   1.692
   58        0.666   1.027   0.000   1.693
   59        0.667   1.030   0.000   1.697
   60        0.665   1.026   0.000   1.691
   61        0.666   1.028   0.000   1.694
   62        0.665   1.026   0.000   1.691
   63        0.666   1.028   0.000   1.694
   64        0.674   1.036   0.000   1.709
   65        0.669   1.032   0.000   1.701
   66        0.667   1.028   0.000   1.695
   67        0.668   1.027   0.000   1.695
   68        0.667   1.026   0.000   1.694
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.668   1.027   0.000   1.695
   72        0.668   1.028   0.000   1.696
   73        0.668   1.030   0.000   1.698
   74        0.675   1.035   0.000   1.710
   75        0.668   1.028   0.000   1.696
   76        0.667   1.026   0.000   1.692
   77        0.668   1.028   0.000   1.695
   78        0.668   1.030   0.000   1.699
   79        0.667   1.026   0.000   1.694
   80        1.557   3.703   0.000   5.261
   81        1.557   3.699   0.000   5.255
   82        1.557   3.699   0.000   5.255
   83        1.557   3.699   0.000   5.256
   84        1.562   3.645   0.000   5.207
   85        1.557   3.698   0.000   5.254
   86        1.557   3.698   0.000   5.255
   87        1.557   3.698   0.000   5.255
   88        1.557   3.698   0.000   5.254
   89        1.556   3.700   0.000   5.256
   90        1.556   3.697   0.000   5.253
   91        1.556   3.698   0.000   5.254
   92        1.557   3.697   0.000   5.254
   93        1.557   3.696   0.000   5.253
   94        1.557   3.697   0.000   5.254
   95        1.557   3.700   0.000   5.257
   96        1.560   3.743   0.000   5.303
   97        1.560   3.734   0.000   5.293
   98        1.558   3.733   0.000   5.290
   99        1.557   3.727   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.730   0.000   5.287
  103        1.557   3.730   0.000   5.287
  104        1.557   3.731   0.000   5.288
  105        1.557   3.732   0.000   5.289
  106        1.558   3.721   0.000   5.280
  107        1.558   3.732   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.731   0.000   5.288
  110        1.557   3.728   0.000   5.285
  111        1.557   3.728   0.000   5.285
  112        1.559   3.710   0.000   5.269
  113        1.563   3.645   0.000   5.207
  114        1.557   3.702   0.000   5.259
  115        1.557   3.701   0.000   5.258
  116        1.557   3.701   0.000   5.259
  117        1.558   3.701   0.000   5.259
  118        1.558   3.706   0.000   5.263
  119        1.558   3.704   0.000   5.261
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.557   3.705   0.000   5.263
  123        1.558   3.704   0.000   5.262
  124        1.557   3.706   0.000   5.263
  125        1.557   3.705   0.000   5.263
  126        1.557   3.702   0.000   5.260
  127        1.557   3.702   0.000   5.259
  128        1.556   3.742   0.000   5.298
  129        1.555   3.742   0.000   5.297
  130        1.556   3.749   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.749   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.555   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.750   0.000   5.306
  138        1.555   3.748   0.000   5.304
  139        1.555   3.747   0.000   5.303
  140        1.555   3.747   0.000   5.302
  141        1.556   3.748   0.000   5.303
  142        1.557   3.756   0.000   5.313
  143        1.556   3.749   0.000   5.305
  144        1.563   3.638   0.000   5.201
  145        1.561   3.698   0.000   5.259
  146        1.559   3.689   0.000   5.248
  147        1.559   3.687   0.000   5.246
  148        1.559   3.686   0.000   5.245
  149        1.559   3.688   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.688   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.689   0.000   5.248
  154        1.559   3.685   0.000   5.244
  155        1.560   3.688   0.000   5.248
  156        1.559   3.686   0.000   5.245
  157        1.560   3.692   0.000   5.252
  158        1.559   3.685   0.000   5.244
  159        1.559   3.685   0.000   5.244
  160        1.562   3.727   0.000   5.289
  161        1.562   3.717   0.000   5.279
  162        1.562   3.727   0.000   5.289
  163        1.561   3.722   0.000   5.282
  164        1.561   3.725   0.000   5.285
  165        1.561   3.724   0.000   5.285
  166        1.561   3.726   0.000   5.287
  167        1.562   3.725   0.000   5.287
  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   5.287
  171        1.562   3.724   0.000   5.286
  172        1.561   3.723   0.000   5.284
  173        1.561   3.726   0.000   5.288
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.560   3.696   0.000   5.255
  177        1.560   3.696   0.000   5.255
  178        1.564   3.635   0.000   5.199
  179        1.560   3.694   0.000   5.254
  180        1.560   3.695   0.000   5.255
  181        1.560   3.694   0.000   5.254
  182        1.560   3.691   0.000   5.251
  183        1.560   3.694   0.000   5.254
  184        1.558   3.693   0.000   5.252
  185        1.560   3.698   0.000   5.258
  186        1.559   3.695   0.000   5.254
  187        1.559   3.696   0.000   5.255
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.695   0.000   5.254
  191        1.560   3.693   0.000   5.253
  192        1.559   3.735   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   3.731   0.000   5.290
  196        1.559   3.732   0.000   5.291
  197        1.560   3.734   0.000   5.294
  198        1.560   3.735   0.000   5.295
  199        1.560   3.735   0.000   5.295
  200        1.561   3.738   0.000   5.299
  201        1.559   3.735   0.000   5.294
  202        1.559   3.735   0.000   5.294
  203        1.560   3.734   0.000   5.294
  204        1.560   3.734   0.000   5.294
  205        1.562   3.746   0.000   5.307
  206        1.560   3.734   0.000   5.294
  207        1.560   3.734   0.000   5.294
  208        0.312   0.432   6.077   6.821
--------------------------------------------------
tot        238.748 628.797   6.621 874.165



 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  -0.001  -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        0.000   0.000   0.000   0.000
   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       -0.000  -0.000   0.000  -0.000
   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        0.001   0.002   0.000   0.004
   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        0.002   0.003   0.000   0.005
   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        0.001   0.002   0.000   0.003
   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  -0.000   0.000   0.000
   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        0.001   0.002   0.000   0.003
   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       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000   0.000   0.000   0.000
   84        0.004   0.025   0.000   0.029
   85       -0.000   0.000   0.000   0.000
   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  -0.000   0.000  -0.000
   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   0.001   0.000   0.001
   97        0.000   0.001   0.000   0.001
   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   0.000   0.000   0.000
  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   0.001   0.000   0.001
  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   0.000   0.000   0.000
  112        0.000   0.000   0.000   0.000
  113        0.004   0.026   0.000   0.030
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  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   0.000   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   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128       -0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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   0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  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   0.000   0.000   0.000
  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   0.001   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       -0.000  -0.000   0.000  -0.000
  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   0.000   0.000  -0.000
  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  -0.000   0.000  -0.000
  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        0.004   0.029   0.000   0.033
  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        0.000   0.000   0.000   0.000
  184        0.000   0.000   0.000   0.000
  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   0.000   0.000   0.000
  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  -0.000   0.000  -0.000
  205        0.000   0.000   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.014   0.044   3.632   3.690
--------------------------------------------------
tot          0.036   0.167   3.632   3.834


 total amount of memory used by VASP MPI-rank0  1955645. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:    1824171. kBytes
   fftplans  :       3797. kBytes
   grid      :       9406. kBytes
   one-center:        279. kBytes
   HF        :        259. kBytes
   wavefun   :      56988. kBytes
   fock_wrk  :      30745. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):   143136.953
                            User time (sec):   143009.089
                          System time (sec):      127.870
                         Elapsed time (sec):   144339.183
  
                   Maximum memory used (kb):      773304.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      5484760
                          Major page faults:          350
                 Voluntary context switches:       568336
