 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.02.08  00:56:23
 running   96 mpi-ranks, on    1 nodes
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORE=   1 cores,   96 groups


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


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

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

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

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

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

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

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

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

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

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

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

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

 Optimization of the real space projectors (new method)

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

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

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

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

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

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

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

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

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

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


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



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


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

  45  0.617  0.100  0.915-  85 1.60 143 1.61 173 1.63 204 1.63  61 2.99  52 3.08  17 3.20  13 3.66
                             4 3.79
  46  0.617  0.600  0.415-  86 1.60 140 1.61 174 1.63 207 1.63  62 2.99  55 3.08  18 3.20  16 3.65
                             1 3.78
  47  0.617  0.600  0.915-  87 1.59 141 1.61 175 1.63 206 1.63  63 2.99  54 3.08  19 3.20  15 3.65
                             2 3.79
  48  0.327  0.199  0.076- 112 1.58  96 1.62 200 1.62 160 1.63  32 2.98  41 3.07  64 3.10  17 3.23
                            13 3.79   1 3.93   9 4.11
  49  0.327  0.202  0.584- 113 1.59  97 1.62 201 1.62 161 1.63  33 2.98  65 3.08  40 3.09  14 3.81
                             2 3.85  10 4.06
  50  0.328  0.698  0.078- 114 1.59  98 1.62 202 1.63 162 1.63  34 2.98  43 3.08  66 3.10  19 3.25
                            15 3.78   3 3.91  11 4.11
  51  0.327  0.700  0.578- 115 1.59  99 1.63 203 1.63 163 1.63  35 2.99  42 3.08  67 3.10  18 3.25
                            16 3.79   4 3.92  12 4.10
  52  0.828  0.198  0.078- 116 1.59 100 1.63 204 1.63 164 1.63  36 2.99  45 3.08  68 3.10  21 3.25
                             9 3.77   5 3.91  13 4.11
  53  0.832  0.199  0.579- 117 1.59 205 1.62 101 1.62 165 1.63  37 2.98  44 3.07  69 3.10  20 3.24
                            10 3.73   6 3.90  14 4.14
  54  0.828  0.698  0.078- 118 1.59 102 1.63 206 1.63 166 1.63  38 2.99  47 3.08  70 3.10  23 3.24
                            11 3.77   7 3.92  15 4.10
  55  0.828  0.698  0.578- 119 1.59 103 1.62 207 1.63 167 1.63  39 2.98  46 3.08  71 3.10  22 3.24
                            12 3.77   8 3.90  16 4.11
  56  0.173  0.302  0.422- 120 1.59 104 1.62 192 1.63 168 1.63  40 2.98  33 3.08  72 3.10  25 3.24
                             5 3.78   9 3.93   1 4.10
  57  0.172  0.302  0.921- 121 1.59 105 1.62 193 1.63 169 1.63  41 2.98  32 3.08  73 3.10  24 3.25
                             6 3.77  10 3.90   2 4.09
  58  0.170  0.801  0.421- 122 1.59 106 1.63 170 1.63 194 1.63  42 2.98  35 3.08  74 3.09  27 3.24
                             7 3.74  11 3.92   3 4.13
  59  0.172  0.801  0.922- 123 1.59 107 1.62 171 1.63 195 1.63  43 2.98  34 3.08  75 3.10  26 3.24
                             8 3.78  12 3.91   4 4.11
  60  0.673  0.302  0.423- 124 1.59 108 1.63 196 1.63 172 1.63  44 2.99  37 3.09  76 3.11  29 3.24
                             1 3.79  13 3.92   5 4.11
  61  0.672  0.302  0.922- 125 1.59 109 1.62 197 1.63 173 1.63  45 2.99  36 3.08  77 3.10  28 3.25
                             2 3.78  14 3.92   6 4.12
  62  0.672  0.802  0.422- 126 1.59 110 1.63 198 1.63 174 1.63  46 2.99  39 3.08  78 3.10  31 3.24
                             3 3.77  15 3.92   7 4.10
  63  0.672  0.802  0.921- 127 1.59 199 1.63 111 1.63 175 1.63  47 2.99  38 3.08  79 3.10  30 3.24
                             4 3.76  16 3.90   8 4.11
  64  0.321  0.083  0.196- 184 1.59 144 1.60 128 1.63  96 1.64  48 3.10 208 3.12  26 3.14   1 3.63
                            13 3.98   9 4.03
  65  0.322  0.084  0.700- 185 1.59 145 1.60 129 1.63  97 1.64  17 3.06  49 3.08  27 3.14   2 3.62
                            14 4.02  10 4.02
  66  0.323  0.584  0.199- 186 1.60 146 1.60 130 1.63  98 1.64  18 3.06  50 3.10  24 3.13   3 3.61
                            15 3.99  11 4.06
  67  0.323  0.585  0.699- 187 1.60 147 1.60 131 1.63  99 1.65  19 3.06  51 3.10  25 3.13   4 3.60
                            16 3.97  12 4.04
  68  0.822  0.083  0.199- 188 1.60 148 1.60 132 1.63 100 1.65  20 3.06  52 3.10  30 3.13   5 3.62
                             9 4.00  13 4.05
  69  0.823  0.084  0.699- 189 1.60 149 1.60 133 1.63 101 1.65  21 3.05  53 3.10  31 3.13   6 3.62
                            10 3.99  14 4.04
  70  0.822  0.583  0.199- 190 1.60 150 1.60 134 1.63 102 1.65  22 3.06  54 3.10  28 3.13   7 3.61
                            11 3.98  15 4.04
  71  0.822  0.583  0.700- 191 1.60 151 1.60 135 1.63 103 1.64  23 3.05  55 3.10  29 3.13   8 3.62
                            12 3.99  16 4.06
  72  0.178  0.417  0.301- 176 1.60 152 1.60 136 1.63 104 1.64  24 3.06  56 3.10  18 3.13   9 3.62
                             5 3.99   1 4.04
  73  0.178  0.417  0.800- 177 1.60 153 1.60 137 1.63 105 1.64  25 3.06  57 3.10  19 3.13  10 3.62
                             6 3.99   2 4.05
  74  0.174  0.914  0.299- 178 1.60 154 1.60 138 1.63 106 1.64  26 3.06  58 3.09  11 3.60   7 3.95
                             3 4.08
  75  0.177  0.916  0.801- 179 1.60 155 1.60 139 1.63 107 1.64  27 3.05  59 3.10  17 3.13  12 3.61
                             8 3.98   4 4.05
  76  0.677  0.417  0.301- 180 1.60 156 1.60 140 1.63 108 1.65  28 3.06  60 3.11  22 3.13  13 3.61
                             1 3.98   5 4.05
  77  0.678  0.417  0.801- 181 1.60 157 1.60 141 1.63 109 1.64  29 3.05  61 3.10  23 3.13  14 3.61
                             2 3.99   6 4.05
  78  0.681  0.915  0.300- 182 1.60 158 1.60 142 1.62 110 1.64  30 3.06  62 3.10  20 3.11  15 3.61
                             7 4.01   3 4.03
  79  0.677  0.916  0.800- 183 1.60 159 1.60 143 1.63 111 1.65  31 3.06  63 3.10  21 3.13  16 3.62
                             4 3.99   8 4.05
  80  0.011  0.075  0.425-  40 1.59  20 1.75  10 2.99   7 3.04
  81  0.009  0.075  0.924-  41 1.59  21 1.75   9 2.99   8 3.03
  82  0.009  0.575  0.425-  42 1.59  22 1.75  12 2.98   5 3.02
  83  0.010  0.575  0.925-  43 1.59  23 1.75  11 2.98   6 3.03
  84  0.516  0.071  0.427-  44 1.59 208 1.86  14 2.95   3 2.97
  85  0.510  0.074  0.925-  45 1.60  17 1.75  13 2.98   4 3.02
  86  0.509  0.576  0.426-  46 1.60  18 1.75  16 2.97   1 3.03
  87  0.509  0.575  0.924-  47 1.59  19 1.75  15 2.98   2 3.03
  88  0.491  0.425  0.075-  32 1.60  28 1.76   2 2.96  15 3.02
  89  0.491  0.424  0.576-  33 1.59  29 1.75   1 3.01  16 3.04
  90  0.491  0.924  0.076-  34 1.59  30 1.76   4 2.98  13 3.04
  91  0.489  0.925  0.574-  35 1.60  31 1.76   3 2.97  14 3.03
  92  0.991  0.425  0.076-  36 1.60  24 1.76   6 2.99  11 3.01
  93  0.991  0.426  0.575-  37 1.60  25 1.76   5 2.97  12 3.01
  94  0.989  0.925  0.074-  38 1.59  26 1.75   8 2.98   9 3.03
  95  0.990  0.924  0.576-  39 1.59  27 1.75   7 2.99  10 3.03
  96  0.353  0.171  0.164-  48 1.62  64 1.64   1 3.01  13 3.38
  97  0.351  0.177  0.674-  49 1.62  65 1.64   2 2.90  14 3.50
  98  0.354  0.673  0.168-  50 1.62  66 1.64   3 2.96  15 3.40
  99  0.354  0.675  0.669-  51 1.63  67 1.65   4 2.95  16 3.40
 100  0.854  0.173  0.169-  52 1.63  68 1.65   5 2.97   9 3.40
 101  0.857  0.173  0.669-  53 1.62  69 1.65   6 2.97  10 3.36
 102  0.854  0.672  0.168-  54 1.63  70 1.65   7 2.97  11 3.39
 103  0.854  0.672  0.668-  55 1.62  71 1.64   8 2.97  12 3.38
 104  0.147  0.327  0.332-  56 1.62  72 1.64   9 2.98   5 3.40
 105  0.146  0.328  0.832-  57 1.62  73 1.64  10 2.97   6 3.39
 106  0.141  0.825  0.331-  58 1.63  74 1.64  11 2.96   7 3.32
 107  0.145  0.828  0.833-  59 1.62  75 1.64  12 2.98   8 3.38
 108  0.646  0.328  0.333-  60 1.63  76 1.65  13 2.97   1 3.39
 109  0.646  0.328  0.833-  61 1.62  77 1.64  14 2.98   2 3.39
 110  0.648  0.827  0.332-  62 1.63  78 1.64  15 2.97   3 3.41
 111  0.645  0.827  0.831-  63 1.63  79 1.65  16 2.96   4 3.39
 112  0.385  0.160  0.007-  48 1.58  17 1.74  13 3.09
 113  0.389  0.164  0.518-  49 1.59 208 1.85  14 2.99
 114  0.385  0.660  0.008-  50 1.59  19 1.74  15 3.07
 115  0.385  0.660  0.509-  51 1.59  18 1.74  16 3.07
 116  0.885  0.158  0.008-  52 1.59  21 1.74   9 3.05
 117  0.888  0.159  0.509-  53 1.59  20 1.74  10 3.04
 118  0.885  0.659  0.008-  54 1.59  23 1.74  11 3.05
 119  0.885  0.659  0.508-  55 1.59  22 1.74  12 3.07
 120  0.115  0.342  0.492-  56 1.59  25 1.74   5 3.06
 121  0.115  0.341  0.992-  57 1.59  24 1.74   6 3.06
 122  0.114  0.839  0.492-  58 1.59  27 1.74   7 3.05
 123  0.114  0.839  0.992-  59 1.59  26 1.74   8 3.08
 124  0.615  0.340  0.492-  60 1.59  29 1.74   1 3.08
 125  0.615  0.341  0.993-  61 1.59  28 1.74   2 3.07
 126  0.615  0.842  0.491-  62 1.59  31 1.74   3 3.05
 127  0.614  0.841  0.991-  63 1.59  30 1.74   4 3.04
 128  0.374  0.003  0.154-  34 1.61  64 1.63  13 3.33
 129  0.374  0.006  0.652-  35 1.61  65 1.63  14 3.31
 130  0.374  0.504  0.154-  32 1.61  66 1.63  15 3.33
 131  0.375  0.506  0.653-  33 1.61  67 1.63  16 3.28
 132  0.874  0.003  0.154-  38 1.61  68 1.63   9 3.34
 133  0.874  0.003  0.655-  39 1.61  69 1.63  10 3.35
 134  0.874  0.503  0.154-  36 1.61  70 1.63  11 3.32
 135  0.875  0.503  0.655-  37 1.61  71 1.63  12 3.34
 136  0.125  0.496  0.346-  42 1.61  72 1.63   5 3.32
 137  0.126  0.497  0.846-  43 1.61  73 1.63   6 3.33
 138  0.128  0.998  0.347-  40 1.61  74 1.63   7 3.36
 139  0.126  0.997  0.845-  41 1.61  75 1.63   8 3.34
 140  0.625  0.497  0.347-  46 1.61  76 1.63   1 3.31
 141  0.626  0.497  0.846-  47 1.61  77 1.63   2 3.34
 142  0.633  0.998  0.345-  44 1.60  78 1.62   3 3.42
 143  0.626  0.997  0.846-  45 1.61  79 1.63   4 3.33
 144  0.371  0.141  0.313-  64 1.60 208 1.85   1 2.90
 145  0.373  0.135  0.816-  65 1.60  17 1.74   2 2.99
 146  0.373  0.637  0.316-  66 1.60  18 1.75   3 2.96
 147  0.373  0.638  0.816-  67 1.60  19 1.75   4 2.95
 148  0.873  0.136  0.316-  68 1.60  20 1.75   5 2.98
 149  0.872  0.137  0.816-  69 1.60  21 1.75   6 2.96
 150  0.873  0.637  0.316-  70 1.60  22 1.75   7 2.95
 151  0.873  0.637  0.816-  71 1.60  23 1.75   8 2.96
 152  0.127  0.363  0.185-  72 1.60  24 1.75   9 2.96
 153  0.127  0.364  0.684-  73 1.60  25 1.75  10 2.98
 154  0.123  0.862  0.183-  74 1.60  26 1.75  11 2.97
 155  0.127  0.862  0.685-  75 1.60  27 1.75  12 2.94
 156  0.626  0.363  0.185-  76 1.60  28 1.75  13 2.96
 157  0.628  0.363  0.685-  77 1.60  29 1.75  14 2.95
 158  0.630  0.862  0.184-  78 1.60  30 1.75  15 2.95
 159  0.626  0.864  0.684-  79 1.60  31 1.75  16 2.98
 160  0.364  0.321  0.127-  32 1.62  48 1.63   1 3.45
 161  0.362  0.324  0.631-  33 1.63  49 1.63   2 3.43
 162  0.364  0.820  0.128-  34 1.63  50 1.63   3 3.44
 163  0.362  0.822  0.627-  35 1.63  51 1.63   4 3.49
 164  0.864  0.320  0.128-  36 1.63  52 1.63   5 3.45
 165  0.868  0.321  0.629-  37 1.63  53 1.63   6 3.44
 166  0.864  0.820  0.127-  38 1.63  54 1.63   7 3.47
 167  0.864  0.820  0.629-  39 1.63  55 1.63   8 3.42
 168  0.137  0.180  0.373-  40 1.63  56 1.63   9 3.47
 169  0.135  0.180  0.871-  41 1.63  57 1.63  10 3.41
 170  0.135  0.679  0.372-  42 1.63  58 1.63  11 3.46
 171  0.136  0.679  0.872-  43 1.63  59 1.63  12 3.45
 172  0.637  0.179  0.373-  44 1.63  60 1.63  13 3.45
 173  0.636  0.179  0.873-  45 1.63  61 1.63  14 3.46
 174  0.636  0.680  0.373-  46 1.63  62 1.63  15 3.46
 175  0.636  0.680  0.872-  47 1.63  63 1.63  16 3.44
 176  0.298  0.469  0.344-  72 1.60  18 1.74   1 2.97
 177  0.298  0.469  0.843-  73 1.60  19 1.74   2 2.98
 178  0.295  0.960  0.340-  74 1.60 208 1.85   3 2.93
 179  0.298  0.967  0.844-  75 1.60  17 1.74   4 2.97
 180  0.798  0.468  0.344-  76 1.60  22 1.74   5 2.98
 181  0.798  0.468  0.844-  77 1.60  23 1.75   6 2.97
 182  0.802  0.966  0.343-  78 1.60  20 1.75   7 2.92
 183  0.798  0.968  0.843-  79 1.60  21 1.74   8 2.97
 184  0.201  0.031  0.154-  64 1.59  26 1.75   9 2.97
 185  0.201  0.031  0.657-  65 1.59  27 1.74  10 2.97
 186  0.202  0.532  0.157-  66 1.60  24 1.74  11 2.97
 187  0.203  0.533  0.657-  67 1.60  25 1.74  12 2.97
 188  0.702  0.032  0.157-  68 1.60  30 1.75  13 2.97
 189  0.702  0.033  0.656-  69 1.60  31 1.75  14 2.96
 190  0.702  0.532  0.157-  70 1.60  28 1.74  15 2.97
 191  0.702  0.531  0.657-  71 1.60  29 1.74  16 2.99
 192  0.295  0.350  0.478-  56 1.63  33 1.63   1 3.05
 193  0.295  0.350  0.977-  57 1.63  32 1.63   2 3.03
 194  0.293  0.850  0.476-  58 1.63  35 1.63   3 3.06
 195  0.294  0.849  0.978-  59 1.63  34 1.63   4 3.05
 196  0.795  0.349  0.479-  60 1.63  37 1.63   5 3.06
 197  0.795  0.349  0.978-  61 1.63  36 1.63   6 3.05
 198  0.795  0.849  0.479-  62 1.63  39 1.63   7 3.05
 199  0.794  0.849  0.977-  63 1.63  38 1.63   8 3.05
 200  0.205  0.151  0.021-  48 1.62  41 1.63   9 3.05
 201  0.206  0.152  0.524-  49 1.62  40 1.63  10 3.04
 202  0.205  0.651  0.022-  50 1.63  43 1.63  11 3.05
 203  0.205  0.651  0.522-  51 1.63  42 1.63  12 3.04
 204  0.705  0.151  0.023-  52 1.63  45 1.63  13 3.05
 205  0.710  0.152  0.523-  53 1.62  44 1.62  14 3.08
 206  0.705  0.651  0.022-  54 1.63  47 1.63  15 3.04
 207  0.705  0.651  0.523-  55 1.63  46 1.63  16 3.05
 208  0.393  0.088  0.398- 144 1.85 113 1.85 178 1.85  84 1.86  64 3.12   3 3.68  14 3.70   1 4.27


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


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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

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


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


The overall configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    3030.7490

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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430

  position of ions in fractional coordinates (direct lattice)
     0.429970628  0.352006182  0.361206074
     0.430513705  0.352132285  0.862967738
     0.430663320  0.851153229  0.361395995
     0.430879312  0.851708964  0.862697640
     0.930576069  0.351668781  0.361960176
     0.930699478  0.351702015  0.861728519
     0.930816878  0.850911446  0.362479083
     0.929860595  0.851215792  0.860784005
     0.069535249  0.148530702  0.137486661
     0.070336799  0.148072022  0.639058993
     0.068407294  0.647205660  0.137477897
     0.069669231  0.648661813  0.638431866
     0.569799629  0.148785710  0.138960923
     0.570662386  0.148905272  0.638172119
     0.569865677  0.648217940  0.137896176
     0.569129647  0.648237042  0.638508064
     0.391410357  0.086268143  0.896775919
     0.391218391  0.588458240  0.397563207
     0.391327447  0.588140315  0.896853363
     0.892791175  0.086600315  0.396741448
     0.890739767  0.087243836  0.896635992
     0.890972438  0.587468924  0.396923601
     0.891264122  0.587476385  0.897116023
     0.108975578  0.412572468  0.103217271
     0.109359743  0.413361587  0.603039509
     0.107238388  0.911588251  0.102106005
     0.108142637  0.911292234  0.603376236
     0.608672312  0.412465996  0.103674172
     0.608751866  0.411913304  0.603704786
     0.609018270  0.912166250  0.102996901
     0.608200511  0.913127520  0.602336021
     0.382866125  0.400637372  0.084701556
     0.382994612  0.401719804  0.586351927
     0.382754974  0.900037943  0.085512254
     0.381736767  0.901255384  0.583598612
     0.882988757  0.400030921  0.085384876
     0.884189585  0.400631452  0.585969703
     0.882305826  0.900012203  0.084549583
     0.882732006  0.899714775  0.586121761
     0.118456382  0.100607102  0.415519901
     0.116381485  0.099802788  0.913221669
     0.116606345  0.599402400  0.414842064
     0.117107608  0.599797004  0.914607924
     0.622407003  0.099460707  0.415490143
     0.617139924  0.099562344  0.915117146
     0.616774789  0.599920093  0.415360615
     0.617012283  0.600010751  0.914639081
     0.327202727  0.198720251  0.075950550
     0.327447090  0.202488902  0.583544014
     0.327650855  0.698356846  0.078159034
     0.327289102  0.699946255  0.578306996
     0.827864808  0.198085292  0.078376919
     0.831923526  0.199007466  0.579255364
     0.827599708  0.698292834  0.078098772
     0.827518601  0.697856328  0.578300103
     0.172886612  0.302086786  0.422162796
     0.172142000  0.301978353  0.921418904
     0.170268577  0.800705997  0.421240972
     0.171984849  0.801366975  0.921988380
     0.672557773  0.301552201  0.422803129
     0.672212158  0.301571741  0.922450124
     0.672476417  0.801670651  0.421933243
     0.671662250  0.801701050  0.921234044
     0.321050531  0.083352395  0.196259648
     0.321629800  0.083844014  0.699936234
     0.322546194  0.583680517  0.199387700
     0.322901463  0.585325413  0.699399501
     0.822412619  0.083274369  0.199420467
     0.822678001  0.083520209  0.699483832
     0.822417134  0.583403024  0.199354519
     0.822484266  0.583038491  0.699600664
     0.177666819  0.416688772  0.300900161
     0.177595052  0.416908946  0.800394810
     0.174245182  0.913651245  0.299292382
     0.177349036  0.916149833  0.800788657
     0.677160864  0.416530306  0.301408409
     0.677732161  0.416525797  0.801366547
     0.680946194  0.915380605  0.299864722
     0.677183809  0.916402722  0.800006184
     0.010889641  0.074686636  0.424738988
     0.009044068  0.074812915  0.923506668
     0.009037202  0.574649943  0.424670323
     0.009615123  0.575239885  0.924634018
     0.516134632  0.070781168  0.427046159
     0.509689960  0.074112552  0.925141148
     0.509361758  0.575722368  0.425636231
     0.509436343  0.575326170  0.924484883
     0.490584343  0.425337623  0.075136661
     0.490561388  0.424372091  0.576448351
     0.490517347  0.924394688  0.076022194
     0.489464070  0.924790030  0.573838071
     0.990606549  0.424954588  0.075601466
     0.991207070  0.426155282  0.575059886
     0.989492381  0.924786805  0.073958355
     0.990260059  0.924405989  0.576268818
     0.352957548  0.171259370  0.164461621
     0.350668813  0.176876899  0.673603814
     0.354066308  0.672511172  0.168072736
     0.353800259  0.675192028  0.669087177
     0.854131545  0.172556192  0.168596431
     0.856970784  0.172523547  0.668859098
     0.853582041  0.672410808  0.168094048
     0.854054672  0.671538726  0.667887266
     0.146757764  0.327492725  0.331908620
     0.145887833  0.328012787  0.831599074
     0.140566469  0.825290165  0.330601168
     0.145121944  0.827847975  0.832558185
     0.646252242  0.327669382  0.332925008
     0.645853228  0.327810758  0.832763005
     0.647691721  0.827147600  0.331573994
     0.645489986  0.827152679  0.830934983
     0.385105503  0.160038741  0.006702619
     0.389100217  0.163862710  0.518103547
     0.385122305  0.659620883  0.008152588
     0.384739604  0.660390916  0.508545730
     0.884916653  0.158280325  0.008265165
     0.888258144  0.158681583  0.508659234
     0.884932764  0.658698156  0.008265576
     0.884571760  0.658985555  0.507983814
     0.115378369  0.341560079  0.491860812
     0.115371754  0.341334118  0.991966985
     0.113630806  0.839485677  0.492009715
     0.114126406  0.839366532  0.991693375
     0.614668815  0.340100205  0.492418591
     0.615398167  0.340923678  0.992862769
     0.614677773  0.841546226  0.491205899
     0.614315949  0.841277647  0.991084104
     0.374140236  0.003398820  0.154172606
     0.374148159  0.005661116  0.651542454
     0.374138019  0.503576800  0.153623727
     0.375285634  0.506308191  0.653059219
     0.873904910  0.003148292  0.153616516
     0.873989353  0.002648669  0.655088091
     0.874086536  0.503203597  0.153876461
     0.874720470  0.503048991  0.655085254
     0.125417997  0.496246817  0.346343515
     0.125527979  0.496638908  0.845748246
     0.128023162  0.997891111  0.347243991
     0.125674705  0.996890486  0.844823871
     0.625240342  0.496523694  0.346786875
     0.626023823  0.496933794  0.846193795
     0.632505480  0.998244248  0.345419220
     0.625997060  0.996721753  0.846106770
     0.371330583  0.141106289  0.312638894
     0.373037822  0.135074787  0.815632783
     0.373200672  0.636943338  0.315549531
     0.373328163  0.637551768  0.815522562
     0.872959521  0.135962110  0.315556411
     0.871969120  0.136922322  0.815717928
     0.873089130  0.636673981  0.315500142
     0.872621705  0.636720777  0.815782535
     0.127325586  0.363480941  0.184712317
     0.127393290  0.363960665  0.684273655
     0.123293164  0.862101910  0.183408431
     0.127119688  0.861970962  0.684603908
     0.626356068  0.363305829  0.185216988
     0.627551899  0.362942023  0.685200127
     0.629547237  0.862226805  0.183727954
     0.626466708  0.863972339  0.683907535
     0.363684865  0.320801371  0.126924287
     0.362321590  0.324385515  0.631322370
     0.363565516  0.820470500  0.128109593
     0.362305470  0.821945828  0.626591003
     0.864233571  0.320210373  0.127801539
     0.868173538  0.321070030  0.628946767
     0.863978407  0.820362870  0.127161917
     0.863900055  0.819977000  0.628631885
     0.136905717  0.180026618  0.372696268
     0.135071526  0.179743473  0.870886148
     0.135373832  0.678771719  0.371969919
     0.136371963  0.679299714  0.871915545
     0.636770291  0.179490073  0.372926629
     0.635620452  0.179431981  0.872759758
     0.635807644  0.679539839  0.372775155
     0.635642140  0.679635001  0.872009120
     0.298035334  0.468889152  0.343960389
     0.297990438  0.468712762  0.843438049
     0.295109223  0.960385878  0.340307493
     0.297879925  0.967040601  0.844094187
     0.797547219  0.468089468  0.343664785
     0.798176978  0.467880765  0.844008255
     0.801538512  0.965686599  0.342631467
     0.797630466  0.967565560  0.842625163
     0.200854277  0.030716558  0.154207946
     0.201407614  0.030671373  0.656857464
     0.202108611  0.532182649  0.156896773
     0.202565559  0.532925543  0.656524790
     0.701961457  0.031949447  0.156658828
     0.702051387  0.032624374  0.655738955
     0.702013997  0.531928345  0.157076094
     0.702080454  0.531316491  0.656641519
     0.295192926  0.349617321  0.478412124
     0.294627067  0.349557765  0.977087123
     0.292835656  0.849972929  0.476224181
     0.294439989  0.849462763  0.978052861
     0.794939734  0.349285218  0.478938752
     0.794698445  0.349011983  0.977892613
     0.794702857  0.849019864  0.478590900
     0.793928323  0.849469020  0.977225489
     0.204867405  0.151272669  0.020560938
     0.205828310  0.152393340  0.523558200
     0.205296879  0.650514446  0.022131430
     0.204879569  0.650794285  0.522347670
     0.705482594  0.150506546  0.022592038
     0.710089883  0.151787257  0.523047923
     0.705198190  0.650872544  0.022161867
     0.705114861  0.650510760  0.522759703
     0.392523066  0.088286752  0.398177019

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

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



 KPOINTS: Num irrep kpoints: 1                    

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

 Generating k-lattice:

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

  Length of vectors
     0.075703607  0.075291458  0.072686430

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

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


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




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

 SYSTEM =  unknown system                          
 POSCAR =  K16 Al15 Fe1 Si48 O128                  

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

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

  Mass of Ions in am
   POMASS =  39.10 26.98 28.09 16.00 55.85
  Ionic Valenz
   ZVAL   =   7.00  3.00  4.00  6.00  8.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =    1125.0000    total number of electrons
   NUPDOWN=       5.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      14.57        98.33
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.176546  2.223350 18.834017  1.384261
  Thomas-Fermi vector in A             =   2.312908

 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          205
 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) 
   0.42997063  0.35200618  0.36120607
   0.43051371  0.35213229  0.86296774
   0.43066332  0.85115323  0.36139599
   0.43087931  0.85170896  0.86269764
   0.93057607  0.35166878  0.36196018
   0.93069948  0.35170202  0.86172852
   0.93081688  0.85091145  0.36247908
   0.92986059  0.85121579  0.86078401
   0.06953525  0.14853070  0.13748666
   0.07033680  0.14807202  0.63905899
   0.06840729  0.64720566  0.13747790
   0.06966923  0.64866181  0.63843187
   0.56979963  0.14878571  0.13896092
   0.57066239  0.14890527  0.63817212
   0.56986568  0.64821794  0.13789618
   0.56912965  0.64823704  0.63850806
   0.39141036  0.08626814  0.89677592
   0.39121839  0.58845824  0.39756321
   0.39132745  0.58814032  0.89685336
   0.89279117  0.08660031  0.39674145
   0.89073977  0.08724384  0.89663599
   0.89097244  0.58746892  0.39692360
   0.89126412  0.58747639  0.89711602
   0.10897558  0.41257247  0.10321727
   0.10935974  0.41336159  0.60303951
   0.10723839  0.91158825  0.10210601
   0.10814264  0.91129223  0.60337624
   0.60867231  0.41246600  0.10367417
   0.60875187  0.41191330  0.60370479
   0.60901827  0.91216625  0.10299690
   0.60820051  0.91312752  0.60233602
   0.38286613  0.40063737  0.08470156
   0.38299461  0.40171980  0.58635193
   0.38275497  0.90003794  0.08551225
   0.38173677  0.90125538  0.58359861
   0.88298876  0.40003092  0.08538488
   0.88418958  0.40063145  0.58596970
   0.88230583  0.90001220  0.08454958
   0.88273201  0.89971477  0.58612176
   0.11845638  0.10060710  0.41551990
   0.11638149  0.09980279  0.91322167
   0.11660634  0.59940240  0.41484206
   0.11710761  0.59979700  0.91460792
   0.62240700  0.09946071  0.41549014
   0.61713992  0.09956234  0.91511715
   0.61677479  0.59992009  0.41536062
   0.61701228  0.60001075  0.91463908
   0.32720273  0.19872025  0.07595055
   0.32744709  0.20248890  0.58354401
   0.32765086  0.69835685  0.07815903
   0.32728910  0.69994626  0.57830700
   0.82786481  0.19808529  0.07837692
   0.83192353  0.19900747  0.57925536
   0.82759971  0.69829283  0.07809877
   0.82751860  0.69785633  0.57830010
   0.17288661  0.30208679  0.42216280
   0.17214200  0.30197835  0.92141890
   0.17026858  0.80070600  0.42124097
   0.17198485  0.80136697  0.92198838
   0.67255777  0.30155220  0.42280313
   0.67221216  0.30157174  0.92245012
   0.67247642  0.80167065  0.42193324
   0.67166225  0.80170105  0.92123404
   0.32105053  0.08335239  0.19625965
   0.32162980  0.08384401  0.69993623
   0.32254619  0.58368052  0.19938770
   0.32290146  0.58532541  0.69939950
   0.82241262  0.08327437  0.19942047
   0.82267800  0.08352021  0.69948383
   0.82241713  0.58340302  0.19935452
   0.82248427  0.58303849  0.69960066
   0.17766682  0.41668877  0.30090016
   0.17759505  0.41690895  0.80039481
   0.17424518  0.91365125  0.29929238
   0.17734904  0.91614983  0.80078866
   0.67716086  0.41653031  0.30140841
   0.67773216  0.41652580  0.80136655
   0.68094619  0.91538060  0.29986472
   0.67718381  0.91640272  0.80000618
   0.01088964  0.07468664  0.42473899
   0.00904407  0.07481291  0.92350667
   0.00903720  0.57464994  0.42467032
   0.00961512  0.57523989  0.92463402
   0.51613463  0.07078117  0.42704616
   0.50968996  0.07411255  0.92514115
   0.50936176  0.57572237  0.42563623
   0.50943634  0.57532617  0.92448488
   0.49058434  0.42533762  0.07513666
   0.49056139  0.42437209  0.57644835
   0.49051735  0.92439469  0.07602219
   0.48946407  0.92479003  0.57383807
   0.99060655  0.42495459  0.07560147
   0.99120707  0.42615528  0.57505989
   0.98949238  0.92478681  0.07395835
   0.99026006  0.92440599  0.57626882
   0.35295755  0.17125937  0.16446162
   0.35066881  0.17687690  0.67360381
   0.35406631  0.67251117  0.16807274
   0.35380026  0.67519203  0.66908718
   0.85413155  0.17255619  0.16859643
   0.85697078  0.17252355  0.66885910
   0.85358204  0.67241081  0.16809405
   0.85405467  0.67153873  0.66788727
   0.14675776  0.32749273  0.33190862
   0.14588783  0.32801279  0.83159907
   0.14056647  0.82529016  0.33060117
   0.14512194  0.82784798  0.83255818
   0.64625224  0.32766938  0.33292501
   0.64585323  0.32781076  0.83276300
   0.64769172  0.82714760  0.33157399
   0.64548999  0.82715268  0.83093498
   0.38510550  0.16003874  0.00670262
   0.38910022  0.16386271  0.51810355
   0.38512230  0.65962088  0.00815259
   0.38473960  0.66039092  0.50854573
   0.88491665  0.15828033  0.00826517
   0.88825814  0.15868158  0.50865923
   0.88493276  0.65869816  0.00826558
   0.88457176  0.65898555  0.50798381
   0.11537837  0.34156008  0.49186081
   0.11537175  0.34133412  0.99196699
   0.11363081  0.83948568  0.49200972
   0.11412641  0.83936653  0.99169337
   0.61466881  0.34010020  0.49241859
   0.61539817  0.34092368  0.99286277
   0.61467777  0.84154623  0.49120590
   0.61431595  0.84127765  0.99108410
   0.37414024  0.00339882  0.15417261
   0.37414816  0.00566112  0.65154245
   0.37413802  0.50357680  0.15362373
   0.37528563  0.50630819  0.65305922
   0.87390491  0.00314829  0.15361652
   0.87398935  0.00264867  0.65508809
   0.87408654  0.50320360  0.15387646
   0.87472047  0.50304899  0.65508525
   0.12541800  0.49624682  0.34634351
   0.12552798  0.49663891  0.84574825
   0.12802316  0.99789111  0.34724399
   0.12567471  0.99689049  0.84482387
   0.62524034  0.49652369  0.34678688
   0.62602382  0.49693379  0.84619379
   0.63250548  0.99824425  0.34541922
   0.62599706  0.99672175  0.84610677
   0.37133058  0.14110629  0.31263889
   0.37303782  0.13507479  0.81563278
   0.37320067  0.63694334  0.31554953
   0.37332816  0.63755177  0.81552256
   0.87295952  0.13596211  0.31555641
   0.87196912  0.13692232  0.81571793
   0.87308913  0.63667398  0.31550014
   0.87262171  0.63672078  0.81578253
   0.12732559  0.36348094  0.18471232
   0.12739329  0.36396067  0.68427366
   0.12329316  0.86210191  0.18340843
   0.12711969  0.86197096  0.68460391
   0.62635607  0.36330583  0.18521699
   0.62755190  0.36294202  0.68520013
   0.62954724  0.86222680  0.18372795
   0.62646671  0.86397234  0.68390753
   0.36368486  0.32080137  0.12692429
   0.36232159  0.32438552  0.63132237
   0.36356552  0.82047050  0.12810959
   0.36230547  0.82194583  0.62659100
   0.86423357  0.32021037  0.12780154
   0.86817354  0.32107003  0.62894677
   0.86397841  0.82036287  0.12716192
   0.86390005  0.81997700  0.62863189
   0.13690572  0.18002662  0.37269627
   0.13507153  0.17974347  0.87088615
   0.13537383  0.67877172  0.37196992
   0.13637196  0.67929971  0.87191555
   0.63677029  0.17949007  0.37292663
   0.63562045  0.17943198  0.87275976
   0.63580764  0.67953984  0.37277516
   0.63564214  0.67963500  0.87200912
   0.29803533  0.46888915  0.34396039
   0.29799044  0.46871276  0.84343805
   0.29510922  0.96038588  0.34030749
   0.29787993  0.96704060  0.84409419
   0.79754722  0.46808947  0.34366478
   0.79817698  0.46788077  0.84400825
   0.80153851  0.96568660  0.34263147
   0.79763047  0.96756556  0.84262516
   0.20085428  0.03071656  0.15420795
   0.20140761  0.03067137  0.65685746
   0.20210861  0.53218265  0.15689677
   0.20256556  0.53292554  0.65652479
   0.70196146  0.03194945  0.15665883
   0.70205139  0.03262437  0.65573896
   0.70201400  0.53192834  0.15707609
   0.70208045  0.53131649  0.65664152
   0.29519293  0.34961732  0.47841212
   0.29462707  0.34955776  0.97708712
   0.29283566  0.84997293  0.47622418
   0.29443999  0.84946276  0.97805286
   0.79493973  0.34928522  0.47893875
   0.79469844  0.34901198  0.97789261
   0.79470286  0.84901986  0.47859090
   0.79392832  0.84946902  0.97722549
   0.20486741  0.15127267  0.02056094
   0.20582831  0.15239334  0.52355820
   0.20529688  0.65051445  0.02213143
   0.20487957  0.65079429  0.52234767
   0.70548259  0.15050655  0.02259204
   0.71008988  0.15178726  0.52304792
   0.70519819  0.65087254  0.02216187
   0.70511486  0.65051076  0.52275970
   0.39252307  0.08828675  0.39817702

 position of ions in cartesian coordinates  (Angst):
   3.59794152  2.65541927  4.96937429
   1.61405961 -1.00656932 11.87247389
   1.80954604 10.15948573  4.97198716
  -0.17884958  6.50731640 11.86875796
  10.93032501  2.64483944  4.97974901
   8.94854027 -1.00399027 11.85542506
   9.13365911 10.14794139  4.98688799
   7.14088777  6.51387423 11.84243069
  -0.06188976  1.22945706  1.89150384
  -2.03912726 -2.43994213  8.79199867
  -1.87446992  8.72787573  1.89138327
  -3.84940503  5.09178435  8.78337083
   7.26050512  1.22252638  1.91178634
   5.29145252 -2.42093693  8.77979730
   5.46688128  8.74004265  1.89713784
   3.46920831  5.08484084  8.78441915
   1.86456477 -5.25111953 12.33759758
   2.03426991  5.94536292  5.46956577
   0.05543749  2.29474474 12.33866304
  11.19341848 -1.59485211  5.45826023
   9.17707246 -5.23542671 12.33567251
   9.36205933  5.93515744  5.46076624
   7.38114966  2.28284356 12.34227664
  -0.29906381  5.44997279  1.42003495
  -2.27996471  1.81211544  8.29645247
  -2.11742158 12.96156680  1.40474647
  -4.09254137  9.29681946  8.30108506
   7.02035438  5.44503550  1.42632088
   5.03899657  1.78548037  8.30560517
   5.22832822 12.96375257  1.41700316
   3.23111578  9.33201152  8.28677408
   3.83006397  5.40571255  1.16530082
   1.83710532  1.75891653  8.06686929
   2.02651485 12.90905821  1.17645417
   0.03041501  9.29031681  8.02898993
  11.15662397  5.39160399  1.17470175
   9.18534034  1.74534247  8.06161076
   9.34913898 12.91570062  1.16321002
   7.36582191  9.24872722  8.06370273
  -0.27601322 -1.52135930  5.71660905
  -2.27878602 -5.16769262 12.56385371
  -2.09695033  5.98375447  5.70728355
  -4.07449099  2.34037666 12.58292542
   7.11140384 -1.53837984  5.71619965
   5.05095989 -5.18514892 12.58993116
   5.22688593  5.98775231  5.71441763
   3.24850999  2.34336316 12.58335408
   3.77654346  2.43347438  1.04490687
   1.75202058 -1.21632689  8.02823879
   1.97479049  9.93016232  1.07529060
  -0.02121370  6.30196013  7.95618934
  11.10419160  2.40620933  1.07828820
   9.17245395 -1.23735980  7.96923672
   9.29980194  9.92963984  1.07446152
   7.31499436  6.27058515  7.95609450
  -0.23061716  1.45969486  5.80800017
  -2.22257574 -2.18752467 12.67662903
  -2.06120334  8.96394249  5.79531797
  -4.02579839  5.31740271 12.68446372
   7.08924029  1.44698080  5.81680970
   5.10111500 -2.20116873 12.69081627
   5.29021196  8.97339256  5.80484205
   3.29655696  5.32793425 12.67408577
   3.62445249 -0.17976311  2.70008651
   1.63218440 -3.85023844  9.62953109
   1.83190627  7.32060828  2.74312139
  -0.15325260  3.69423469  9.62214687
  10.95743535 -0.20401678  2.74357219
   8.97579395 -3.85180390  9.62330706
   9.15643767  7.31667804  2.74266490
   7.17336478  3.65837835  9.62491440
  -0.09208380  4.06837906  4.13970204
  -2.07631507  0.42435882 11.01161267
  -1.92575370 11.55272392  4.11758266
  -3.87961052  7.92834723 11.01703112
   7.22434835  4.06228503  4.14669437
   5.24850810  0.41150192 11.02498156
   5.48921093 11.57454829  4.12545675
   3.44545452  7.93786345 11.00626607
  -1.79515880 -1.97843204  5.84344272
  -3.80215398 -5.61855579 12.70535191
  -3.62275561  5.53979638  5.84249804
  -5.60066191  1.89791116 12.72086169
   5.61188420 -2.05400388  5.87518414
   3.52863540 -5.64102187 12.72783864
   3.69959433  5.54886885  5.85578674
   1.72229103  1.90029758 12.71880993
   5.35719608  5.84696257  1.03370961
   3.37073908  2.17184527  7.93061860
   3.55523407 13.34459662  1.04589253
   1.56265489  9.71546875  7.89470708
  12.68234735  5.83780901  1.04010427
  10.70457772  2.20879695  7.91151648
  10.87228741 13.36556295  1.01749880
   8.89134375  9.69194469  7.92814864
   3.90149170  1.37424569  2.26261796
   1.82705174 -2.25906369  9.26725686
   2.09803311  8.88497872  2.31229869
   0.09606106  5.26686107  9.20511821
  11.22290153  1.36355288  2.31950354
   9.27918069 -2.28987699  9.20198036
   9.41650628  8.88331397  2.31259189
   7.44299980  5.22068978  9.18861016
  -0.34672578  2.50075251  4.56630793
  -2.34450784 -1.14018823 11.44091239
  -2.22517204  9.99545939  4.54832036
  -4.15980365  6.36860884 11.45410758
   6.96648899  2.49598710  4.58029112
   4.97638450 -1.15172512 11.45692544
   5.19395721 10.01628521  4.56170424
   3.17982585  6.37000666 11.43177601
   5.03900311  2.35748892  0.09221280
   3.05411482 -1.31928281  7.12792676
   3.23413748  9.85889679  0.11216107
   1.23980448  6.21658369  6.99643293
  12.36165934  2.31963862  0.11370988
  10.42321246 -1.32822635  6.99799449
  10.55952664  9.84419711  0.11371553
   8.56992839  6.19955504  6.98870224
  -1.49193476  1.54429945  6.76688640
  -3.47603166 -2.11089451 13.64721022
  -3.31151931  9.03029904  6.76893497
  -5.28696632  5.37979644 13.64344596
   5.82600528  1.51827504  6.77456017
   3.84756948 -2.12360716 13.65953416
   4.02487907  9.06715211  6.75787628
   2.03663642  5.41298194 13.63506378
   4.85725272 -1.07466829  2.12106450
   2.87526668 -4.67246667  8.96374272
   3.05789541  6.45029460  2.11351318
   1.08271886  2.84446638  8.98460995
  12.18220546 -1.07437478  2.11341398
  10.19500928 -4.74365389  9.01252262
  10.38277334  6.44283743  2.11699023
   8.40342780  2.78066503  9.01248359
  -1.32446051  4.93282890  4.76489926
  -3.30629138  1.29205028 11.63557283
  -3.09665160 12.46925686  4.77728776
  -5.10224141  8.82086172 11.62285553
   5.99547097  4.93375473  4.77099889
   4.02343371  1.29323094 11.64170257
   4.30027825 12.48789137  4.75218307
   2.22328851  8.80895677 11.64050531
   3.69118671 -0.16114950  4.30120031
   1.74164801 -3.92472503 11.22125254
   1.92116453  7.27327919  4.34124406
  -0.06344448  3.63160381 11.21973614
  11.04729158 -0.25980408  4.34133872
   9.04428972 -3.89756621 11.22242393
   9.24598761  7.26958962  4.34056457
   7.25345779  3.61721023 11.22331278
  -0.17684766  4.11672497  2.54122149
  -2.16023511  0.47612049  9.41404962
  -2.02664544 11.62378887  2.52328298
  -3.95925007  7.96206943  9.41859315
   7.13286717  4.11040676  2.54816461
   5.16737157  0.45403848  9.42679577
   5.38855347 11.62333369  2.52767889
   3.35202982  7.99724821  9.40901263
   3.66902167  3.89694178  1.74618960
   1.63429230  0.26769898  8.68556034
   1.86289843 11.40159022  1.76249670
  -0.13924120  7.78384188  8.62046749
  11.00099857  3.88164948  1.75825859
   9.06668752  0.23519225  8.65287743
   9.19838737 11.40689180  1.74945884
   7.20840281  7.73933488  8.64854538
  -0.12180914 -0.01446321  5.12745323
  -2.12486977 -3.65652417 11.98141320
  -1.93771181  7.49025000  5.11746031
  -3.90916696  3.84756527 11.99557537
   7.20251609 -0.02421311  5.13062247
   5.20214933 -3.67488910 12.00718981
   5.38797249  7.49592001  5.12853853
   3.40385278  3.85192355 11.99686275
   1.31247685  4.53886548  4.73211287
  -0.66986500  0.88900634 11.60378977
  -0.48613056 11.95595786  4.68185732
  -2.46892768  8.37735039 11.61281675
   8.63467017  4.52899950  4.72804603
   6.65889257  0.87233230 11.61163451
   6.90503824 12.01869270  4.71382993
   4.85664815  8.39597083 11.59260632
   2.21998134 -0.66416161  2.12155070
   0.23334296 -4.33520892  9.03686516
   0.42154404  6.85652817  2.15854285
  -1.55735325  3.21939397  9.03228833
   9.54732568 -0.66351965  2.15526927
   7.56547061 -4.29767512  9.02147703
   7.74565321  6.85139490  2.16100990
   5.76616283  3.19434701  9.03389426
   1.16680815  1.76365553  6.58186303
  -0.82040132 -1.87858579 13.44249715
  -0.66118674  9.30325784  6.55176191
  -2.62749494  5.63121260 13.45578351
   8.48749587  1.75481638  6.58910824
   6.50470440 -1.89267419 13.45357886
   6.68549959  9.27164513  6.58432259
   4.69356104  5.63734820 13.44440074
   2.37498235  2.12448335  0.28287176
   0.38873587 -1.53157275  7.20297038
   0.57691017  9.61989324  0.30447816
  -1.41546224  5.97150105  7.18631625
   9.70398465  2.09813232  0.31081507
   7.78066958 -1.53696009  7.19595013
   7.89934481  9.62505553  0.30489690
   5.91266190  5.96422914  7.19198488
   3.85242791 -1.57997649  5.47801042



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


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

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

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


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


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


 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   1.807 (default was   1.338)
       energy cutoff for augmentation   2080.0
 for species   2 augmentation radius   1.405 (default was   1.041)
       energy cutoff for augmentation   2080.0
 for species   3 augmentation radius   1.335 (default was   0.989)
       energy cutoff for augmentation   2080.0
 for species   4 augmentation radius   0.974 (default was   0.722)
       energy cutoff for augmentation   2080.0
 for species   5 augmentation radius   1.364 (default was   1.010)
       energy cutoff for augmentation   2080.0
 Maximum index for augmentation-charges in exchange         1765
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   227148. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      59805. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   wavefun   :      64143. kBytes

     INWAV:  cpu time      7.8450: real time     17.0772
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 57   NGZ = 59
  (NGX  =168   NGY  =180   NGZ  =180)
  gives a total of 184965 points

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


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


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


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


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

    FEWALD:  cpu time      0.0141: real time      0.0142


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




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


    POTLOK:  cpu time      0.2244: real time      0.2255
    SETDIJ:  cpu time      2.6687: real time      2.6976
    TRIAL :  cpu time     86.1099: real time     86.9805
    CORREC:  cpu time     86.8807: real time     87.3569
    CHARGE:  cpu time      0.2477: real time      0.2488
    --------------------------------------------
      LOOP:  cpu time    176.1363: real time    177.5416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2096752E+04  (-0.2018311E-03)
 number of electron    1124.9999973 magnetization       4.9999984
 augmentation part      142.0814605 magnetization       3.6254456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.27855866
  -Hartree energ DENC   =    -27115.13708781
  -exchange      EXHF   =      4805.14092984
  -V(xc)+E(xc)   XCENC  =      1969.56398619
  PAW double counting   =    318972.96215292  -318095.66317136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.11773707
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75176686 eV

  energy without entropy =    -2096.75176686  energy(sigma->0) =    -2096.75176686
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2261: real time      0.2280
    SETDIJ:  cpu time      2.6968: real time      2.7085
    TRIAL :  cpu time     93.5785: real time     96.0193
    CORREC:  cpu time     86.5424: real time     87.0299
    CHARGE:  cpu time      0.2460: real time      0.2471
    --------------------------------------------
      LOOP:  cpu time    183.3020: real time    186.2464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2024244E-03  (-0.1059001E-03)
 number of electron    1124.9999973 magnetization       4.9999984
 augmentation part      142.0819991 magnetization       3.6258683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.27855866
  -Hartree energ DENC   =    -27115.10943844
  -exchange      EXHF   =      4805.14127230
  -V(xc)+E(xc)   XCENC  =      1969.56357667
  PAW double counting   =    318971.03888480  -318093.72814621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.15727884
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75196928 eV

  energy without entropy =    -2096.75196928  energy(sigma->0) =    -2096.75196928
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2289: real time      0.2300
    SETDIJ:  cpu time      2.6997: real time      2.7105
    TRIAL :  cpu time     86.0295: real time     86.5135
    CORREC:  cpu time     86.7358: real time     87.1853
    CHARGE:  cpu time      0.2645: real time      0.2659
    --------------------------------------------
      LOOP:  cpu time    175.9712: real time    176.9212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1058449E-03  (-0.1475517E-04)
 number of electron    1124.9999973 magnetization       4.9999984
 augmentation part      142.0818165 magnetization       3.6257665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.27855866
  -Hartree energ DENC   =    -27115.13344926
  -exchange      EXHF   =      4805.14194280
  -V(xc)+E(xc)   XCENC  =      1969.56432374
  PAW double counting   =    318974.00977014  -318096.71241131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.12141166
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75207513 eV

  energy without entropy =    -2096.75207513  energy(sigma->0) =    -2096.75207513
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2272: real time      0.2283
    SETDIJ:  cpu time      2.6945: real time      2.7053
    TRIAL :  cpu time     85.5443: real time     85.9910
    CORREC:  cpu time    122.7784: real time    124.8852
    CHARGE:  cpu time      3.4368: real time      3.4512
    --------------------------------------------
      LOOP:  cpu time    214.6826: real time    217.2839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1475337E-04  (-0.2872867E-05)
 number of electron    1124.9999973 magnetization       4.9999984
 augmentation part      142.0818225 magnetization       3.6257466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.27855866
  -Hartree energ DENC   =    -27115.12372318
  -exchange      EXHF   =      4805.14156223
  -V(xc)+E(xc)   XCENC  =      1969.56401285
  PAW double counting   =    318972.66920575  -318095.36777615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.13453180
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75208988 eV

  energy without entropy =    -2096.75208988  energy(sigma->0) =    -2096.75208988
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2299: real time      0.2310
    SETDIJ:  cpu time      2.6907: real time      2.7006
    TRIAL :  cpu time     85.6874: real time     86.1069
    CORREC:  cpu time     86.8078: real time     87.2379
    CHARGE:  cpu time      0.2656: real time      0.2670
    --------------------------------------------
      LOOP:  cpu time    175.7416: real time    176.6153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2873772E-05  (-0.8256124E-06)
 number of electron    1124.9999973 magnetization       4.9999984
 augmentation part      142.0818674 magnetization       3.6257465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.27855866
  -Hartree energ DENC   =    -27115.12975350
  -exchange      EXHF   =      4805.14190460
  -V(xc)+E(xc)   XCENC  =      1969.56417201
  PAW double counting   =    318972.61568649  -318095.31421454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.12904824
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75209276 eV

  energy without entropy =    -2096.75209276  energy(sigma->0) =    -2096.75209276
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2287: real time      0.2297
    SETDIJ:  cpu time      2.6992: real time      2.7090
    TRIAL :  cpu time     92.5846: real time     93.0058
    CORREC:  cpu time    117.4472: real time    118.0268
    EDDIAG:  cpu time     83.5087: real time     83.9118
    CHARGE:  cpu time      0.2910: real time      0.2921
    --------------------------------------------
      LOOP:  cpu time    296.7604: real time    298.1841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8254083E-06  (-0.2865475E-06)
 number of electron    1124.9999973 magnetization       4.9999984
 augmentation part      142.0818688 magnetization       3.6257358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.27855866
  -Hartree energ DENC   =    -27115.13218727
  -exchange      EXHF   =      4805.14192336
  -V(xc)+E(xc)   XCENC  =      1969.56421771
  PAW double counting   =    318973.10832972  -318095.80749059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.12608310
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75209358 eV

  energy without entropy =    -2096.75209358  energy(sigma->0) =    -2096.75209358
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9276


 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  -5.2316       2  -5.1997       3  -5.1644       4  -5.2146       5  -5.2405
       6  -5.2342       7  -5.1950       8  -5.2351       9  -5.2476      10  -5.2249
      11  -5.2323      12  -5.2173      13  -5.2566      14  -5.1700      15  -5.2296
      16  -5.2412      17 -70.7430      18 -70.8077      19 -70.8067      20 -70.7816
      21 -70.8016      22 -70.7982      23 -70.7912      24 -70.8144      25 -70.7960
      26 -70.8052      27 -70.7846      28 -70.8053      29 -70.7898      30 -70.8219
      31 -70.8270      32 -82.0498      33 -82.0513      34 -82.0683      35 -82.0691
      36 -82.0538      37 -82.0506      38 -82.0371      39 -82.0352      40 -82.0414
      41 -82.0521      42 -82.0394      43 -82.0368      44 -81.9648      45 -82.0458
      46 -82.0536      47 -82.0440      48 -81.9958      49 -81.9923      50 -82.0387
      51 -82.0435      52 -82.0458      53 -82.0068      54 -82.0328      55 -82.0311
      56 -82.0340      57 -82.0497      58 -82.0440      59 -82.0361      60 -82.0477
      61 -82.0312      62 -82.0430      63 -82.0375      64 -81.6911      65 -81.6751
      66 -81.7033      67 -81.7035      68 -81.6962      69 -81.7029      70 -81.7023
      71 -81.6957      72 -81.7018      73 -81.6807      74 -81.7039      75 -81.7054
      76 -81.7109      77 -81.6920      78 -81.6901      79 -81.6977      80 -63.4448
      81 -63.4806      82 -63.4715      83 -63.4696      84 -63.4743      85 -63.4827
      86 -63.4801      87 -63.4703      88 -63.4854      89 -63.4692      90 -63.4899
      91 -63.4694      92 -63.4809      93 -63.4721      94 -63.4706      95 -63.4631
      96 -64.2896      97 -64.2914      98 -64.3043      99 -64.2998     100 -64.3020
     101 -64.3020     102 -64.2985     103 -64.3024     104 -64.3020     105 -64.2952
     106 -64.3283     107 -64.3047     108 -64.3070     109 -64.2950     110 -64.3145
     111 -64.3028     112 -63.3713     113 -63.4359     114 -63.3849     115 -63.3847
     116 -63.3935     117 -63.3813     118 -63.3719     119 -63.3834     120 -63.3811
     121 -63.3944     122 -63.3838     123 -63.3784     124 -63.3829     125 -63.3744
     126 -63.3801     127 -63.3871     128 -64.2277     129 -64.1987     130 -64.2000
     131 -64.1985     132 -64.1835     133 -64.1850     134 -64.1967     135 -64.1916
     136 -64.1934     137 -64.1765     138 -64.2266     139 -64.2032     140 -64.1998
     141 -64.1861     142 -64.1733     143 -64.1865     144 -63.2899     145 -63.1294
     146 -63.1623     147 -63.1687     148 -63.1609     149 -63.1531     150 -63.1595
     151 -63.1560     152 -63.1697     153 -63.1455     154 -63.1966     155 -63.1635
     156 -63.1677     157 -63.1478     158 -63.1712     159 -63.1577     160 -64.1917
     161 -64.2090     162 -64.1943     163 -64.1864     164 -64.1953     165 -64.1946
     166 -64.1771     167 -64.1842     168 -64.1904     169 -64.1971     170 -64.1856
     171 -64.1848     172 -64.1919     173 -64.1835     174 -64.1906     175 -64.1896
     176 -63.1553     177 -63.1413     178 -63.2858     179 -63.1637     180 -63.1560
     181 -63.1475     182 -63.1498     183 -63.1503     184 -63.1952     185 -63.1503
     186 -63.1562     187 -63.1543     188 -63.1521     189 -63.1572     190 -63.1513
     191 -63.1478     192 -64.2720     193 -64.2861     194 -64.2685     195 -64.2851
     196 -64.2815     197 -64.2622     198 -64.2695     199 -64.2678     200 -64.2746
     201 -64.2928     202 -64.2702     203 -64.2631     204 -64.2724     205 -64.2457
     206 -64.2654     207 -64.2708     208 -41.9874



 E-fermi :  -1.5670     XC(G=0):  -6.3601     alpha+bet : -9.1582

 Fermi energy:        -1.5670089090

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7368      1.00000
      2     -23.7111      1.00000
      3     -23.7047      1.00000
      4     -23.6986      1.00000
      5     -23.5822      1.00000
      6     -23.5782      1.00000
      7     -23.5652      1.00000
      8     -23.5607      1.00000
      9     -23.3305      1.00000
     10     -23.3035      1.00000
     11     -23.2945      1.00000
     12     -23.2796      1.00000
     13     -23.2759      1.00000
     14     -23.2595      1.00000
     15     -23.2451      1.00000
     16     -23.2277      1.00000
     17     -23.0436      1.00000
     18     -23.0209      1.00000
     19     -23.0077      1.00000
     20     -22.9898      1.00000
     21     -22.9828      1.00000
     22     -22.9792      1.00000
     23     -22.9660      1.00000
     24     -22.9653      1.00000
     25     -22.9597      1.00000
     26     -22.9565      1.00000
     27     -22.9405      1.00000
     28     -22.9351      1.00000
     29     -22.6008      1.00000
     30     -22.5699      1.00000
     31     -22.5549      1.00000
     32     -22.5363      1.00000
     33     -22.4311      1.00000
     34     -22.3670      1.00000
     35     -22.3513      1.00000
     36     -22.3400      1.00000
     37     -22.3393      1.00000
     38     -22.3226      1.00000
     39     -22.3090      1.00000
     40     -22.3016      1.00000
     41     -22.2948      1.00000
     42     -22.2882      1.00000
     43     -22.2766      1.00000
     44     -22.2633      1.00000
     45     -21.8503      1.00000
     46     -21.8460      1.00000
     47     -21.8404      1.00000
     48     -21.8380      1.00000
     49     -21.8349      1.00000
     50     -21.8314      1.00000
     51     -21.8293      1.00000
     52     -21.8284      1.00000
     53     -21.8273      1.00000
     54     -21.8255      1.00000
     55     -21.8250      1.00000
     56     -21.8224      1.00000
     57     -21.8216      1.00000
     58     -21.8183      1.00000
     59     -21.8172      1.00000
     60     -21.8144      1.00000
     61     -21.8132      1.00000
     62     -21.8111      1.00000
     63     -21.8054      1.00000
     64     -21.7989      1.00000
     65     -21.7248      1.00000
     66     -21.5381      1.00000
     67     -21.5092      1.00000
     68     -21.4888      1.00000
     69     -21.4829      1.00000
     70     -21.4706      1.00000
     71     -21.4131      1.00000
     72     -21.4037      1.00000
     73     -21.3956      1.00000
     74     -21.3754      1.00000
     75     -21.3719      1.00000
     76     -21.3609      1.00000
     77     -21.3552      1.00000
     78     -21.3528      1.00000
     79     -21.3449      1.00000
     80     -21.2839      1.00000
     81     -21.2615      1.00000
     82     -21.2083      1.00000
     83     -21.1610      1.00000
     84     -21.1366      1.00000
     85     -21.1229      1.00000
     86     -21.1188      1.00000
     87     -21.1150      1.00000
     88     -21.0876      1.00000
     89     -21.0843      1.00000
     90     -21.0622      1.00000
     91     -21.0529      1.00000
     92     -21.0454      1.00000
     93     -21.0292      1.00000
     94     -21.0130      1.00000
     95     -21.0075      1.00000
     96     -21.0008      1.00000
     97     -20.9895      1.00000
     98     -20.9892      1.00000
     99     -20.9846      1.00000
    100     -20.9748      1.00000
    101     -20.9674      1.00000
    102     -20.9643      1.00000
    103     -20.9583      1.00000
    104     -20.9530      1.00000
    105     -20.9476      1.00000
    106     -20.9461      1.00000
    107     -20.9451      1.00000
    108     -20.9397      1.00000
    109     -20.9217      1.00000
    110     -20.9113      1.00000
    111     -20.9037      1.00000
    112     -20.9013      1.00000
    113     -20.8130      1.00000
    114     -20.7662      1.00000
    115     -20.7613      1.00000
    116     -20.7541      1.00000
    117     -20.7493      1.00000
    118     -20.7445      1.00000
    119     -20.7418      1.00000
    120     -20.7363      1.00000
    121     -20.6895      1.00000
    122     -20.5847      1.00000
    123     -20.5823      1.00000
    124     -20.5807      1.00000
    125     -20.5780      1.00000
    126     -20.5736      1.00000
    127     -20.5726      1.00000
    128     -20.5703      1.00000
    129     -13.5367      1.00000
    130     -13.5269      1.00000
    131     -13.5226      1.00000
    132     -13.5177      1.00000
    133     -13.5157      1.00000
    134     -13.5135      1.00000
    135     -13.5128      1.00000
    136     -13.5097      1.00000
    137     -13.5088      1.00000
    138     -13.5079      1.00000
    139     -13.5050      1.00000
    140     -13.5009      1.00000
    141     -13.5005      1.00000
    142     -13.4951      1.00000
    143     -13.4928      1.00000
    144     -13.4911      1.00000
    145     -13.4903      1.00000
    146     -13.4857      1.00000
    147     -13.4837      1.00000
    148     -13.4818      1.00000
    149     -13.4805      1.00000
    150     -13.4796      1.00000
    151     -13.4792      1.00000
    152     -13.4745      1.00000
    153     -13.4705      1.00000
    154     -13.4688      1.00000
    155     -13.4584      1.00000
    156     -13.4536      1.00000
    157     -13.4525      1.00000
    158     -13.4518      1.00000
    159     -13.4501      1.00000
    160     -13.4466      1.00000
    161     -13.4448      1.00000
    162     -13.4441      1.00000
    163     -13.4416      1.00000
    164     -13.4367      1.00000
    165     -13.4348      1.00000
    166     -13.4326      1.00000
    167     -13.4315      1.00000
    168     -13.4305      1.00000
    169     -13.4284      1.00000
    170     -13.4228      1.00000
    171     -13.4193      1.00000
    172     -13.4182      1.00000
    173     -13.4068      1.00000
    174     -13.3975      1.00000
    175     -13.3806      1.00000
    176     -13.3709      1.00000
    177     -11.5489      1.00000
    178     -11.4397      1.00000
    179     -11.3758      1.00000
    180     -11.3398      1.00000
    181     -10.9490      1.00000
    182     -10.9435      1.00000
    183     -10.8392      1.00000
    184     -10.8173      1.00000
    185     -10.7836      1.00000
    186     -10.7228      1.00000
    187     -10.7189      1.00000
    188     -10.6817      1.00000
    189     -10.6696      1.00000
    190     -10.6051      1.00000
    191     -10.5625      1.00000
    192     -10.5094      1.00000
    193     -10.1753      1.00000
    194     -10.1456      1.00000
    195     -10.0961      1.00000
    196     -10.0774      1.00000
    197     -10.0368      1.00000
    198      -9.9952      1.00000
    199      -9.9451      1.00000
    200      -9.9127      1.00000
    201      -9.8872      1.00000
    202      -9.8241      1.00000
    203      -9.7889      1.00000
    204      -9.7707      1.00000
    205      -9.2408      1.00000
    206      -9.1686      1.00000
    207      -9.1362      1.00000
    208      -9.0515      1.00000
    209      -8.9894      1.00000
    210      -8.9109      1.00000
    211      -8.8915      1.00000
    212      -8.8767      1.00000
    213      -8.8546      1.00000
    214      -8.8369      1.00000
    215      -8.7998      1.00000
    216      -8.7642      1.00000
    217      -8.6765      1.00000
    218      -8.6375      1.00000
    219      -8.5802      1.00000
    220      -8.5444      1.00000
    221      -8.4245      1.00000
    222      -8.4007      1.00000
    223      -8.3667      1.00000
    224      -8.3613      1.00000
    225      -8.3303      1.00000
    226      -8.1705      1.00000
    227      -8.1585      1.00000
    228      -8.0693      1.00000
    229      -8.0074      1.00000
    230      -7.9763      1.00000
    231      -7.9752      1.00000
    232      -7.9640      1.00000
    233      -7.9532      1.00000
    234      -7.9395      1.00000
    235      -7.9273      1.00000
    236      -7.9267      1.00000
    237      -7.8995      1.00000
    238      -7.8593      1.00000
    239      -7.8392      1.00000
    240      -7.8276      1.00000
    241      -7.8067      1.00000
    242      -7.7963      1.00000
    243      -7.7719      1.00000
    244      -7.7383      1.00000
    245      -7.7087      1.00000
    246      -7.6971      1.00000
    247      -7.6827      1.00000
    248      -7.6300      1.00000
    249      -7.5775      1.00000
    250      -7.5508      1.00000
    251      -7.5395      1.00000
    252      -7.5234      1.00000
    253      -7.4902      1.00000
    254      -7.4710      1.00000
    255      -7.4401      1.00000
    256      -7.4032      1.00000
    257      -7.3944      1.00000
    258      -7.3710      1.00000
    259      -7.3550      1.00000
    260      -7.3203      1.00000
    261      -7.0879      1.00000
    262      -6.8254      1.00000
    263      -6.8192      1.00000
    264      -6.8067      1.00000
    265      -6.7938      1.00000
    266      -6.7884      1.00000
    267      -6.7663      1.00000
    268      -6.7608      1.00000
    269      -6.7549      1.00000
    270      -6.7434      1.00000
    271      -6.7373      1.00000
    272      -6.6848      1.00000
    273      -6.6593      1.00000
    274      -6.6280      1.00000
    275      -6.6073      1.00000
    276      -6.5945      1.00000
    277      -6.5906      1.00000
    278      -6.5677      1.00000
    279      -6.5427      1.00000
    280      -6.5036      1.00000
    281      -6.4500      1.00000
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    283      -6.4287      1.00000
    284      -6.4211      1.00000
    285      -6.4135      1.00000
    286      -6.3867      1.00000
    287      -6.3823      1.00000
    288      -6.3653      1.00000
    289      -6.3124      1.00000
    290      -6.3080      1.00000
    291      -6.2945      1.00000
    292      -6.2655      1.00000
    293      -6.2584      1.00000
    294      -6.2497      1.00000
    295      -6.2298      1.00000
    296      -6.1966      1.00000
    297      -6.1727      1.00000
    298      -6.1672      1.00000
    299      -6.1477      1.00000
    300      -6.1393      1.00000
    301      -6.1174      1.00000
    302      -6.1026      1.00000
    303      -6.0953      1.00000
    304      -6.0644      1.00000
    305      -6.0402      1.00000
    306      -6.0043      1.00000
    307      -5.9347      1.00000
    308      -5.9169      1.00000
    309      -5.8717      1.00000
    310      -5.8308      1.00000
    311      -5.8101      1.00000
    312      -5.7793      1.00000
    313      -5.7704      1.00000
    314      -5.7431      1.00000
    315      -5.7224      1.00000
    316      -5.5971      1.00000
    317      -5.5616      1.00000
    318      -5.5211      1.00000
    319      -5.4808      1.00000
    320      -5.4429      1.00000
    321      -5.4140      1.00000
    322      -5.3887      1.00000
    323      -5.3818      1.00000
    324      -5.3756      1.00000
    325      -5.3513      1.00000
    326      -5.3368      1.00000
    327      -5.3273      1.00000
    328      -5.3127      1.00000
    329      -5.2972      1.00000
    330      -5.2725      1.00000
    331      -5.2185      1.00000
    332      -5.1797      1.00000
    333      -5.1712      1.00000
    334      -5.1428      1.00000
    335      -5.1077      1.00000
    336      -5.0873      1.00000
    337      -5.0589      1.00000
    338      -5.0105      1.00000
    339      -4.9976      1.00000
    340      -4.9818      1.00000
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    344      -4.9454      1.00000
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    374      -4.4868      1.00000
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    391      -4.3111      1.00000
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    409      -3.9935      1.00000
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    731      11.7980      0.00000
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    733      11.8291      0.00000
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    736      11.8577      0.00000
    737      11.8589      0.00000
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    768      12.3355      0.00000
 Fermi energy:        -1.5670089090

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7341      1.00000
      2     -23.7082      1.00000
      3     -23.7004      1.00000
      4     -23.6977      1.00000
      5     -23.5817      1.00000
      6     -23.5743      1.00000
      7     -23.5619      1.00000
      8     -23.5599      1.00000
      9     -23.3264      1.00000
     10     -23.3005      1.00000
     11     -23.2891      1.00000
     12     -23.2779      1.00000
     13     -23.2717      1.00000
     14     -23.2553      1.00000
     15     -23.2424      1.00000
     16     -23.2252      1.00000
     17     -23.0375      1.00000
     18     -23.0181      1.00000
     19     -23.0008      1.00000
     20     -22.9889      1.00000
     21     -22.9818      1.00000
     22     -22.9764      1.00000
     23     -22.9642      1.00000
     24     -22.9625      1.00000
     25     -22.9583      1.00000
     26     -22.9518      1.00000
     27     -22.9369      1.00000
     28     -22.9331      1.00000
     29     -22.5946      1.00000
     30     -22.5660      1.00000
     31     -22.5472      1.00000
     32     -22.5347      1.00000
     33     -22.4263      1.00000
     34     -22.3636      1.00000
     35     -22.3447      1.00000
     36     -22.3387      1.00000
     37     -22.3346      1.00000
     38     -22.3190      1.00000
     39     -22.3049      1.00000
     40     -22.2976      1.00000
     41     -22.2929      1.00000
     42     -22.2848      1.00000
     43     -22.2728      1.00000
     44     -22.2609      1.00000
     45     -21.8475      1.00000
     46     -21.8444      1.00000
     47     -21.8373      1.00000
     48     -21.8366      1.00000
     49     -21.8342      1.00000
     50     -21.8304      1.00000
     51     -21.8290      1.00000
     52     -21.8282      1.00000
     53     -21.8263      1.00000
     54     -21.8254      1.00000
     55     -21.8247      1.00000
     56     -21.8224      1.00000
     57     -21.8215      1.00000
     58     -21.8178      1.00000
     59     -21.8169      1.00000
     60     -21.8142      1.00000
     61     -21.8126      1.00000
     62     -21.8105      1.00000
     63     -21.8047      1.00000
     64     -21.7989      1.00000
     65     -21.7169      1.00000
     66     -21.5324      1.00000
     67     -21.5061      1.00000
     68     -21.4852      1.00000
     69     -21.4787      1.00000
     70     -21.4625      1.00000
     71     -21.4109      1.00000
     72     -21.4020      1.00000
     73     -21.3925      1.00000
     74     -21.3742      1.00000
     75     -21.3697      1.00000
     76     -21.3601      1.00000
     77     -21.3550      1.00000
     78     -21.3520      1.00000
     79     -21.3446      1.00000
     80     -21.2470      1.00000
     81     -21.2044      1.00000
     82     -21.1414      1.00000
     83     -21.1221      1.00000
     84     -21.1172      1.00000
     85     -21.0932      1.00000
     86     -21.0780      1.00000
     87     -21.0701      1.00000
     88     -21.0640      1.00000
     89     -21.0606      1.00000
     90     -21.0472      1.00000
     91     -21.0181      1.00000
     92     -21.0148      1.00000
     93     -21.0110      1.00000
     94     -20.9966      1.00000
     95     -20.9935      1.00000
     96     -20.9860      1.00000
     97     -20.9819      1.00000
     98     -20.9692      1.00000
     99     -20.9682      1.00000
    100     -20.9594      1.00000
    101     -20.9528      1.00000
    102     -20.9492      1.00000
    103     -20.9459      1.00000
    104     -20.9451      1.00000
    105     -20.9400      1.00000
    106     -20.9362      1.00000
    107     -20.9206      1.00000
    108     -20.9069      1.00000
    109     -20.9020      1.00000
    110     -20.8906      1.00000
    111     -20.8729      1.00000
    112     -20.7666      1.00000
    113     -20.7591      1.00000
    114     -20.7543      1.00000
    115     -20.7496      1.00000
    116     -20.7444      1.00000
    117     -20.7417      1.00000
    118     -20.7365      1.00000
    119     -20.7235      1.00000
    120     -20.5846      1.00000
    121     -20.5822      1.00000
    122     -20.5808      1.00000
    123     -20.5780      1.00000
    124     -20.5736      1.00000
    125     -20.5726      1.00000
    126     -20.5702      1.00000
    127     -20.5546      1.00000
    128     -20.4388      1.00000
    129     -13.5367      1.00000
    130     -13.5269      1.00000
    131     -13.5226      1.00000
    132     -13.5177      1.00000
    133     -13.5157      1.00000
    134     -13.5135      1.00000
    135     -13.5128      1.00000
    136     -13.5097      1.00000
    137     -13.5083      1.00000
    138     -13.5078      1.00000
    139     -13.5050      1.00000
    140     -13.5009      1.00000
    141     -13.5005      1.00000
    142     -13.4950      1.00000
    143     -13.4928      1.00000
    144     -13.4911      1.00000
    145     -13.4903      1.00000
    146     -13.4857      1.00000
    147     -13.4837      1.00000
    148     -13.4815      1.00000
    149     -13.4805      1.00000
    150     -13.4796      1.00000
    151     -13.4792      1.00000
    152     -13.4745      1.00000
    153     -13.4705      1.00000
    154     -13.4688      1.00000
    155     -13.4584      1.00000
    156     -13.4535      1.00000
    157     -13.4525      1.00000
    158     -13.4516      1.00000
    159     -13.4501      1.00000
    160     -13.4465      1.00000
    161     -13.4448      1.00000
    162     -13.4441      1.00000
    163     -13.4416      1.00000
    164     -13.4366      1.00000
    165     -13.4348      1.00000
    166     -13.4325      1.00000
    167     -13.4302      1.00000
    168     -13.4299      1.00000
    169     -13.4283      1.00000
    170     -13.4228      1.00000
    171     -13.4193      1.00000
    172     -13.4181      1.00000
    173     -13.4067      1.00000
    174     -13.3975      1.00000
    175     -13.3799      1.00000
    176     -13.3703      1.00000
    177     -11.5448      1.00000
    178     -11.4326      1.00000
    179     -11.3656      1.00000
    180     -11.3289      1.00000
    181     -10.9462      1.00000
    182     -10.9350      1.00000
    183     -10.8175      1.00000
    184     -10.8157      1.00000
    185     -10.7776      1.00000
    186     -10.7091      1.00000
    187     -10.7040      1.00000
    188     -10.6700      1.00000
    189     -10.6580      1.00000
    190     -10.5924      1.00000
    191     -10.5486      1.00000
    192     -10.4912      1.00000
    193     -10.1498      1.00000
    194     -10.1234      1.00000
    195     -10.0795      1.00000
    196     -10.0560      1.00000
    197     -10.0303      1.00000
    198      -9.9874      1.00000
    199      -9.9374      1.00000
    200      -9.9004      1.00000
    201      -9.8346      1.00000
    202      -9.8123      1.00000
    203      -9.7713      1.00000
    204      -9.7658      1.00000
    205      -9.2192      1.00000
    206      -9.0500      1.00000
    207      -8.9148      1.00000
    208      -8.9069      1.00000
    209      -8.9041      1.00000
    210      -8.8574      1.00000
    211      -8.8508      1.00000
    212      -8.8484      1.00000
    213      -8.8303      1.00000
    214      -8.7831      1.00000
    215      -8.7468      1.00000
    216      -8.6407      1.00000
    217      -8.5991      1.00000
    218      -8.4386      1.00000
    219      -8.4014      1.00000
    220      -8.3694      1.00000
    221      -8.2069      1.00000
    222      -8.1681      1.00000
    223      -8.0666      1.00000
    224      -8.0059      1.00000
    225      -7.9868      1.00000
    226      -7.9810      1.00000
    227      -7.9695      1.00000
    228      -7.9563      1.00000
    229      -7.9483      1.00000
    230      -7.9460      1.00000
    231      -7.9295      1.00000
    232      -7.8991      1.00000
    233      -7.8594      1.00000
    234      -7.8420      1.00000
    235      -7.8349      1.00000
    236      -7.8174      1.00000
    237      -7.7970      1.00000
    238      -7.7753      1.00000
    239      -7.7415      1.00000
    240      -7.7076      1.00000
    241      -7.7043      1.00000
    242      -7.6996      1.00000
    243      -7.6278      1.00000
    244      -7.5740      1.00000
    245      -7.5550      1.00000
    246      -7.5402      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
-14.260  -0.001  -0.014 -13.293  -0.000  -0.013   0.001  -0.002
 -0.001 -14.285  -0.004  -0.000 -13.315  -0.003  -0.001   0.002
 -0.014  -0.004 -14.292  -0.013  -0.003 -13.322   0.001  -0.001
-13.293  -0.000  -0.013 -12.390  -0.000  -0.012   0.001  -0.002
 -0.000 -13.315  -0.003  -0.000 -12.410  -0.003  -0.001   0.002
 -0.013  -0.003 -13.322  -0.012  -0.003 -12.416   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.702
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.005   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.260  -0.000  -0.014 -13.293  -0.000  -0.013   0.001  -0.002
 -0.000 -14.285  -0.004  -0.000 -13.315  -0.003  -0.001   0.002
 -0.014  -0.004 -14.292  -0.013  -0.003 -13.322   0.001  -0.001
-13.293  -0.000  -0.013 -12.390  -0.000  -0.012   0.001  -0.002
 -0.000 -13.315  -0.003  -0.000 -12.410  -0.003  -0.001   0.002
 -0.013  -0.003 -13.322  -0.012  -0.003 -12.416   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.702
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.005   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.832   0.079  -0.145  -0.837  -0.082   0.132   0.042  -0.001   0.011   0.004   0.011  -0.004  -0.019
  0.079   2.593  -0.018  -0.082  -0.619   0.014  -0.057   0.001  -0.005   0.030  -0.016  -0.001  -0.012
 -0.145  -0.018   2.484   0.132   0.014  -0.516   0.034  -0.001  -0.011  -0.004  -0.011  -0.025   0.008
 -0.837  -0.082   0.132   0.851   0.085  -0.118  -0.047  -0.002  -0.008  -0.005  -0.011   0.004   0.015
 -0.082  -0.619   0.014   0.085   0.656  -0.009   0.063   0.003   0.004  -0.026   0.013   0.001   0.011
  0.132   0.014  -0.516  -0.118  -0.009   0.559  -0.038  -0.002   0.011   0.004   0.009   0.021  -0.006
  0.042  -0.057   0.034  -0.047   0.063  -0.038   0.237   0.013  -0.010   0.007  -0.002  -0.001  -0.012
 -0.001   0.001  -0.001  -0.002   0.003  -0.002   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.011  -0.005  -0.011  -0.008   0.004   0.011  -0.010  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.004   0.030  -0.004  -0.005  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.011  -0.016  -0.011  -0.011   0.013   0.009  -0.002  -0.000   0.001  -0.001   0.011  -0.001   0.002
 -0.004  -0.001  -0.025   0.004   0.001   0.021  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.019  -0.012   0.008   0.015   0.011  -0.006  -0.012  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.007   0.003   0.000  -0.007  -0.003  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.001   0.000  -0.003  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.007  -0.003  -0.000   0.006   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.001  -0.000   0.003   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.001   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.033   0.031   6.098
    2        0.034   6.036   0.032   6.102
    3        0.035   6.038   0.033   6.105
    4        0.034   6.036   0.032   6.103
    5        0.033   6.033   0.031   6.098
    6        0.033   6.034   0.031   6.098
    7        0.034   6.036   0.032   6.103
    8        0.033   6.033   0.031   6.098
    9        0.033   6.033   0.031   6.097
   10        0.033   6.034   0.031   6.098
   11        0.034   6.035   0.032   6.100
   12        0.034   6.035   0.032   6.100
   13        0.033   6.032   0.031   6.096
   14        0.034   6.036   0.033   6.103
   15        0.033   6.035   0.032   6.100
   16        0.033   6.033   0.031   6.097
   17        0.426   0.473   0.000   0.899
   18        0.423   0.468   0.000   0.891
   19        0.423   0.467   0.000   0.891
   20        0.424   0.469   0.000   0.894
   21        0.424   0.468   0.000   0.892
   22        0.424   0.468   0.000   0.892
   23        0.424   0.469   0.000   0.893
   24        0.423   0.468   0.000   0.891
   25        0.424   0.468   0.000   0.892
   26        0.424   0.469   0.000   0.893
   27        0.424   0.470   0.000   0.894
   28        0.424   0.468   0.000   0.891
   29        0.424   0.469   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.465   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.664   1.026   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.664   1.025   0.000   1.689
   37        0.664   1.026   0.000   1.690
   38        0.664   1.027   0.000   1.691
   39        0.664   1.027   0.000   1.691
   40        0.665   1.029   0.000   1.693
   41        0.664   1.026   0.000   1.690
   42        0.664   1.027   0.000   1.691
   43        0.664   1.026   0.000   1.691
   44        0.668   1.034   0.000   1.701
   45        0.664   1.026   0.000   1.690
   46        0.664   1.025   0.000   1.689
   47        0.664   1.026   0.000   1.690
   48        0.668   1.034   0.000   1.702
   49        0.670   1.033   0.000   1.702
   50        0.666   1.027   0.000   1.693
   51        0.665   1.025   0.000   1.690
   52        0.665   1.026   0.000   1.692
   53        0.667   1.032   0.000   1.699
   54        0.665   1.026   0.000   1.692
   55        0.666   1.028   0.000   1.694
   56        0.666   1.027   0.000   1.693
   57        0.665   1.026   0.000   1.691
   58        0.666   1.027   0.000   1.693
   59        0.666   1.028   0.000   1.694
   60        0.665   1.026   0.000   1.691
   61        0.666   1.027   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.027   0.000   1.693
   64        0.669   1.031   0.000   1.700
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.667   1.026   0.000   1.693
   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        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.694
   73        0.667   1.027   0.000   1.695
   74        0.669   1.030   0.000   1.699
   75        0.667   1.027   0.000   1.694
   76        0.667   1.025   0.000   1.692
   77        0.667   1.026   0.000   1.694
   78        0.668   1.028   0.000   1.696
   79        0.667   1.026   0.000   1.693
   80        1.558   3.702   0.000   5.259
   81        1.557   3.698   0.000   5.254
   82        1.557   3.698   0.000   5.255
   83        1.557   3.698   0.000   5.255
   84        1.561   3.652   0.000   5.213
   85        1.557   3.698   0.000   5.255
   86        1.557   3.697   0.000   5.254
   87        1.557   3.698   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.699   0.000   5.255
   90        1.556   3.697   0.000   5.254
   91        1.556   3.697   0.000   5.253
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.698   0.000   5.255
   95        1.557   3.699   0.000   5.255
   96        1.559   3.737   0.000   5.295
   97        1.558   3.732   0.000   5.291
   98        1.557   3.731   0.000   5.288
   99        1.557   3.728   0.000   5.285
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.729   0.000   5.286
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.288
  106        1.558   3.729   0.000   5.286
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.265
  113        1.561   3.653   0.000   5.215
  114        1.557   3.702   0.000   5.259
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.703   0.000   5.260
  118        1.557   3.703   0.000   5.261
  119        1.557   3.703   0.000   5.260
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.558   3.704   0.000   5.261
  123        1.558   3.704   0.000   5.262
  124        1.557   3.702   0.000   5.259
  125        1.557   3.703   0.000   5.261
  126        1.557   3.702   0.000   5.259
  127        1.557   3.702   0.000   5.260
  128        1.556   3.746   0.000   5.301
  129        1.555   3.744   0.000   5.299
  130        1.556   3.748   0.000   5.304
  131        1.556   3.748   0.000   5.303
  132        1.556   3.748   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.747   0.000   5.302
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.555   3.750   0.000   5.306
  139        1.556   3.747   0.000   5.303
  140        1.556   3.747   0.000   5.302
  141        1.556   3.747   0.000   5.302
  142        1.556   3.753   0.000   5.309
  143        1.556   3.748   0.000   5.304
  144        1.564   3.637   0.000   5.201
  145        1.560   3.692   0.000   5.253
  146        1.559   3.687   0.000   5.246
  147        1.559   3.687   0.000   5.246
  148        1.559   3.687   0.000   5.246
  149        1.559   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.247
  151        1.559   3.687   0.000   5.246
  152        1.559   3.687   0.000   5.246
  153        1.559   3.687   0.000   5.246
  154        1.559   3.688   0.000   5.247
  155        1.560   3.688   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.688   0.000   5.247
  158        1.559   3.686   0.000   5.245
  159        1.559   3.686   0.000   5.245
  160        1.562   3.725   0.000   5.287
  161        1.561   3.722   0.000   5.284
  162        1.561   3.724   0.000   5.286
  163        1.561   3.723   0.000   5.284
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.725   0.000   5.286
  167        1.561   3.724   0.000   5.286
  168        1.561   3.725   0.000   5.286
  169        1.561   3.724   0.000   5.285
  170        1.561   3.725   0.000   5.286
  171        1.561   3.724   0.000   5.285
  172        1.561   3.725   0.000   5.286
  173        1.561   3.724   0.000   5.285
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.559   3.695   0.000   5.254
  177        1.559   3.694   0.000   5.254
  178        1.564   3.641   0.000   5.205
  179        1.559   3.694   0.000   5.253
  180        1.560   3.694   0.000   5.254
  181        1.560   3.694   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.560   3.694   0.000   5.254
  184        1.559   3.694   0.000   5.254
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.254
  187        1.559   3.694   0.000   5.254
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.560   3.694   0.000   5.254
  191        1.559   3.694   0.000   5.254
  192        1.559   3.733   0.000   5.293
  193        1.559   3.733   0.000   5.292
  194        1.559   3.732   0.000   5.291
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.734   0.000   5.294
  199        1.560   3.734   0.000   5.294
  200        1.560   3.735   0.000   5.295
  201        1.559   3.736   0.000   5.295
  202        1.559   3.733   0.000   5.293
  203        1.560   3.734   0.000   5.293
  204        1.559   3.733   0.000   5.293
  205        1.561   3.739   0.000   5.300
  206        1.559   3.733   0.000   5.293
  207        1.560   3.734   0.000   5.293
  208        0.442   0.677   5.760   6.878
--------------------------------------------------
tot        238.785 628.849   6.268 873.902



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000  -0.000
   21        0.000   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        0.003   0.005   0.000   0.008
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.006
   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        0.002   0.005   0.000   0.007
   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        0.009   0.102   0.000   0.111
   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   0.002   0.000   0.003
   97        0.000   0.002   0.000   0.002
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000   0.000   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   0.003   0.000   0.003
  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        0.009   0.105   0.000   0.114
  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   0.002   0.000   0.002
  143        0.000   0.000   0.000   0.000
  144        0.008   0.119   0.000   0.127
  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   0.002   0.000   0.003
  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   0.002   0.000   0.003
  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        0.009   0.122   0.000   0.132
  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   0.001   0.000   0.001
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   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   0.001   0.000   0.001
  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   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.008   0.068   4.205   4.281
--------------------------------------------------
tot          0.056   0.555   4.205   4.815

    FORLOC:  cpu time      0.0169: real time      0.0170
    FORHF :  cpu time    153.7793: real time    154.5642
    FORNL :  cpu time      0.7159: real time      0.7192
    STRESS:  cpu time      2.1177: real time      2.1276
    FORCOR:  cpu time      0.2069: real time      0.2077
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14539.02767-13326.76151-14546.15008   334.78468  -207.45016   905.12195
  Hartree  8687.86306  9767.85128  8659.41720   206.35979  -165.53652   715.27657
  E(xc)   -3263.49600 -3259.43610 -3262.43692    -1.09323    -0.06973     0.20773
  Local   -9989.82755-12265.11639 -9932.60019  -538.94666   379.52518 -1617.62021
  n-local  -528.15613  -580.96616  -546.93303    14.66957     0.31891    -1.72209
  augment   651.39663   658.90010   653.81355    -3.44906    -0.11733    -0.63897
  Kinetic 19626.15278 19644.25168 19630.10026    -8.57113     4.77232    -1.34453
  Fock    -3086.77345 -3084.12935 -3087.28937    -0.65109    -0.88429     0.42821
  -------------------------------------------------------------------------------------
  Total     -44.64796   -48.18607   -34.85821     3.10287    10.55837    -0.29134
  in kB     -23.60273   -25.47312   -18.42747     1.64030     5.58159    -0.15402
  external pressure =      -22.50 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
 -----------------------------------------------------------------------------------------------
   0.375E+01 -.246E+02 0.290E+02   -.407E+01 0.242E+02 -.285E+02   0.236E+00 0.290E+00 -.353E+00
   0.178E+01 -.722E+01 0.183E+02   -.211E+01 0.691E+01 -.179E+02   0.246E+00 0.231E+00 -.303E+00
   -.102E+02 0.188E+02 0.337E+02   0.988E+01 -.189E+02 -.331E+02   0.272E+00 0.132E+00 -.435E+00
   0.372E+01 -.790E+01 0.285E+02   -.400E+01 0.758E+01 -.280E+02   0.200E+00 0.240E+00 -.374E+00
   0.556E+01 -.660E+01 0.299E+02   -.583E+01 0.635E+01 -.294E+02   0.192E+00 0.187E+00 -.404E+00
   0.598E+01 -.458E+01 0.236E+02   -.626E+01 0.430E+01 -.231E+02   0.212E+00 0.208E+00 -.364E+00
   0.799E+01 -.284E+01 0.271E+02   -.835E+01 0.257E+01 -.267E+02   0.264E+00 0.198E+00 -.361E+00
   0.543E+01 -.577E+01 0.270E+02   -.575E+01 0.549E+01 -.265E+02   0.232E+00 0.210E+00 -.372E+00
   -.228E+00 0.250E+01 -.241E+02   0.488E+00 -.220E+01 0.235E+02   -.192E+00 -.217E+00 0.393E+00
   -.532E+00 0.736E+01 -.283E+02   0.799E+00 -.709E+01 0.278E+02   -.195E+00 -.196E+00 0.383E+00
   -.523E+01 0.110E+02 -.230E+02   0.548E+01 -.107E+02 0.225E+02   -.180E+00 -.190E+00 0.398E+00
   -.266E+01 0.636E+01 -.273E+02   0.298E+01 -.607E+01 0.268E+02   -.237E+00 -.219E+00 0.394E+00
   -.865E+01 0.150E+01 -.227E+02   0.898E+01 -.121E+01 0.222E+02   -.240E+00 -.220E+00 0.361E+00
   -.156E+02 0.119E+02 -.547E+02   0.159E+02 -.116E+02 0.540E+02   -.154E+00 -.234E+00 0.498E+00
   -.329E+01 0.851E+01 -.268E+02   0.362E+01 -.820E+01 0.263E+02   -.246E+00 -.228E+00 0.385E+00
   -.620E+01 0.223E+01 -.274E+02   0.647E+01 -.196E+01 0.269E+02   -.196E+00 -.196E+00 0.373E+00
   -.144E+02 -.360E+01 -.562E+01   0.135E+02 0.337E+01 0.487E+01   0.971E+00 0.256E+00 0.788E+00
   -.124E+02 -.699E+01 -.606E+01   0.117E+02 0.631E+01 0.521E+01   0.774E+00 0.743E+00 0.885E+00
   -.121E+02 -.752E+01 -.630E+01   0.114E+02 0.680E+01 0.552E+01   0.778E+00 0.788E+00 0.814E+00
   -.105E+02 -.818E+01 -.481E+01   0.101E+02 0.747E+01 0.412E+01   0.428E+00 0.777E+00 0.716E+00
   -.115E+02 -.686E+01 -.734E+01   0.108E+02 0.624E+01 0.646E+01   0.755E+00 0.678E+00 0.913E+00
   -.116E+02 -.601E+01 -.516E+01   0.108E+02 0.534E+01 0.439E+01   0.789E+00 0.722E+00 0.796E+00
   -.121E+02 -.678E+01 -.538E+01   0.113E+02 0.614E+01 0.464E+01   0.814E+00 0.699E+00 0.771E+00
   0.126E+02 0.775E+01 0.643E+01   -.118E+02 -.707E+01 -.559E+01   -.795E+00 -.737E+00 -.877E+00
   0.129E+02 0.530E+01 0.557E+01   -.122E+02 -.469E+01 -.481E+01   -.789E+00 -.662E+00 -.789E+00
   0.142E+02 0.629E+01 0.907E+01   -.136E+02 -.567E+01 -.851E+01   -.702E+00 -.679E+00 -.573E+00
   0.131E+02 0.863E+01 0.495E+01   -.123E+02 -.797E+01 -.418E+01   -.804E+00 -.725E+00 -.802E+00
   0.119E+02 0.729E+01 0.477E+01   -.110E+02 -.659E+01 -.406E+01   -.865E+00 -.762E+00 -.735E+00
   0.101E+02 0.161E+01 0.260E+01   -.931E+01 -.989E+00 -.179E+01   -.793E+00 -.679E+00 -.842E+00
   0.124E+02 0.695E+01 0.709E+01   -.116E+02 -.627E+01 -.635E+01   -.922E+00 -.745E+00 -.761E+00
   0.113E+02 0.912E+01 0.295E+01   -.105E+02 -.857E+01 -.224E+01   -.842E+00 -.605E+00 -.729E+00
   -.191E+02 -.136E+02 -.184E+02   0.212E+02 0.137E+02 0.180E+02   -.207E+01 -.134E+00 0.412E+00
   -.171E+02 -.182E+02 -.212E+02   0.192E+02 0.185E+02 0.207E+02   -.210E+01 -.318E+00 0.529E+00
   -.224E+02 -.118E+02 -.118E+02   0.246E+02 0.120E+02 0.113E+02   -.212E+01 -.150E+00 0.544E+00
   -.190E+02 -.582E+01 -.228E+02   0.213E+02 0.597E+01 0.223E+02   -.219E+01 -.152E+00 0.525E+00
   -.189E+02 -.108E+02 -.184E+02   0.210E+02 0.110E+02 0.177E+02   -.208E+01 -.275E+00 0.632E+00
   -.186E+02 -.140E+02 -.176E+02   0.208E+02 0.144E+02 0.171E+02   -.215E+01 -.326E+00 0.495E+00
   -.177E+02 -.123E+02 -.160E+02   0.198E+02 0.126E+02 0.155E+02   -.211E+01 -.323E+00 0.585E+00
   -.179E+02 -.104E+02 -.183E+02   0.200E+02 0.107E+02 0.178E+02   -.213E+01 -.303E+00 0.545E+00
   0.264E+02 0.107E+02 0.190E+02   -.289E+02 -.110E+02 -.185E+02   0.249E+01 0.298E+00 -.546E+00
   0.206E+02 0.122E+02 0.189E+02   -.227E+02 -.124E+02 -.182E+02   0.202E+01 0.274E+00 -.750E+00
   0.191E+02 0.142E+02 0.186E+02   -.212E+02 -.144E+02 -.180E+02   0.208E+01 0.212E+00 -.554E+00
   0.193E+02 0.124E+02 0.183E+02   -.214E+02 -.127E+02 -.178E+02   0.203E+01 0.306E+00 -.476E+00
   -.620E+00 0.842E+01 0.193E+02   -.192E+01 -.930E+01 -.184E+02   0.251E+01 0.865E+00 -.886E+00
   0.185E+02 0.116E+02 0.173E+02   -.206E+02 -.120E+02 -.168E+02   0.205E+01 0.324E+00 -.512E+00
   0.188E+02 0.114E+02 0.187E+02   -.209E+02 -.116E+02 -.181E+02   0.207E+01 0.260E+00 -.637E+00
   0.185E+02 0.115E+02 0.174E+02   -.206E+02 -.117E+02 -.169E+02   0.210E+01 0.285E+00 -.599E+00
   -.724E+01 0.515E+01 -.221E+02   0.971E+01 -.531E+01 0.197E+02   -.244E+01 0.159E+00 0.230E+01
   0.569E+01 0.505E+01 -.385E+02   -.271E+01 -.526E+01 0.360E+02   -.296E+01 0.203E+00 0.251E+01
   -.979E+01 0.119E+02 -.227E+02   0.121E+02 -.117E+02 0.202E+02   -.224E+01 -.188E+00 0.252E+01
   -.920E+01 0.892E+01 -.270E+02   0.115E+02 -.884E+01 0.243E+02   -.222E+01 -.750E-01 0.263E+01
   -.838E+01 0.825E+01 -.254E+02   0.106E+02 -.813E+01 0.228E+02   -.222E+01 -.115E+00 0.257E+01
   -.130E+02 0.730E+01 -.292E+02   0.149E+02 -.730E+01 0.263E+02   -.183E+01 -.380E-02 0.288E+01
   -.671E+01 0.104E+02 -.244E+02   0.905E+01 -.102E+02 0.217E+02   -.230E+01 -.190E+00 0.262E+01
   -.750E+01 0.102E+02 -.249E+02   0.979E+01 -.997E+01 0.224E+02   -.226E+01 -.212E+00 0.252E+01
   0.129E+02 -.137E+02 0.267E+02   -.152E+02 0.135E+02 -.241E+02   0.226E+01 0.166E+00 -.254E+01
   0.913E+01 -.914E+01 0.231E+02   -.115E+02 0.903E+01 -.206E+02   0.228E+01 0.118E+00 -.245E+01
   0.907E+01 -.325E+01 0.246E+02   -.115E+02 0.296E+01 -.219E+02   0.238E+01 0.295E+00 -.258E+01
   0.717E+01 -.971E+01 0.275E+02   -.965E+01 0.947E+01 -.250E+02   0.244E+01 0.240E+00 -.248E+01
   0.217E+01 -.166E+02 0.250E+02   -.451E+01 0.164E+02 -.224E+02   0.230E+01 0.278E+00 -.255E+01
   0.720E+01 -.858E+01 0.238E+02   -.952E+01 0.844E+01 -.211E+02   0.229E+01 0.137E+00 -.259E+01
   0.752E+01 -.684E+01 0.258E+02   -.978E+01 0.668E+01 -.231E+02   0.223E+01 0.157E+00 -.261E+01
   0.792E+01 -.974E+01 0.263E+02   -.102E+02 0.958E+01 -.236E+02   0.219E+01 0.167E+00 -.261E+01
   0.274E+01 -.225E+02 0.825E+01   -.597E+01 0.212E+02 -.598E+01   0.319E+01 0.129E+01 -.223E+01
   0.301E+00 -.984E+01 -.153E+02   -.359E+01 0.803E+01 0.176E+02   0.324E+01 0.179E+01 -.225E+01
   0.259E+00 -.141E+02 -.119E+02   -.349E+01 0.122E+02 0.138E+02   0.317E+01 0.185E+01 -.189E+01
   0.169E+01 -.181E+02 -.137E+02   -.489E+01 0.160E+02 0.156E+02   0.314E+01 0.203E+01 -.186E+01
   0.558E+00 -.190E+02 -.115E+02   -.375E+01 0.170E+02 0.134E+02   0.315E+01 0.195E+01 -.187E+01
   0.193E+01 -.156E+02 -.138E+02   -.507E+01 0.137E+02 0.158E+02   0.308E+01 0.189E+01 -.198E+01
   0.134E+01 -.147E+02 -.111E+02   -.465E+01 0.128E+02 0.132E+02   0.326E+01 0.191E+01 -.199E+01
   0.773E+00 -.176E+02 -.124E+02   -.404E+01 0.157E+02 0.144E+02   0.321E+01 0.186E+01 -.195E+01
   0.147E+00 0.152E+02 0.140E+02   0.309E+01 -.132E+02 -.159E+02   -.318E+01 -.189E+01 0.185E+01
   -.579E+00 0.156E+02 0.110E+02   0.376E+01 -.136E+02 -.129E+02   -.312E+01 -.194E+01 0.188E+01
   0.142E+02 0.261E+02 0.222E+02   -.107E+02 -.243E+02 -.241E+02   -.350E+01 -.171E+01 0.192E+01
   -.921E+00 0.166E+02 0.115E+02   0.419E+01 -.149E+02 -.135E+02   -.322E+01 -.171E+01 0.200E+01
   -.173E+01 0.150E+02 0.131E+02   0.502E+01 -.130E+02 -.150E+02   -.324E+01 -.195E+01 0.194E+01
   -.203E+01 0.156E+02 0.813E+01   0.532E+01 -.137E+02 -.102E+02   -.325E+01 -.186E+01 0.201E+01
   -.420E+01 0.215E+02 0.154E+02   0.725E+01 -.194E+02 -.172E+02   -.299E+01 -.214E+01 0.172E+01
   -.744E+00 0.172E+02 0.127E+02   0.396E+01 -.152E+02 -.147E+02   -.317E+01 -.200E+01 0.188E+01
   0.684E+02 0.652E+02 -.186E+02   -.811E+02 -.785E+02 0.252E+02   0.102E+02 0.108E+02 -.533E+01
   0.651E+02 0.651E+02 -.212E+02   -.776E+02 -.780E+02 0.278E+02   0.101E+02 0.105E+02 -.534E+01
   0.652E+02 0.673E+02 -.191E+02   -.779E+02 -.802E+02 0.257E+02   0.102E+02 0.105E+02 -.535E+01
   0.645E+02 0.658E+02 -.194E+02   -.772E+02 -.785E+02 0.260E+02   0.102E+02 0.103E+02 -.535E+01
   -.234E+02 0.929E+02 -.375E+02   0.861E+01 -.107E+03 0.441E+02   0.121E+02 0.118E+02 -.532E+01
   0.623E+02 0.658E+02 -.208E+02   -.748E+02 -.789E+02 0.276E+02   0.101E+02 0.106E+02 -.548E+01
   0.635E+02 0.630E+02 -.208E+02   -.762E+02 -.758E+02 0.276E+02   0.103E+02 0.104E+02 -.548E+01
   0.639E+02 0.644E+02 -.217E+02   -.766E+02 -.773E+02 0.283E+02   0.102E+02 0.105E+02 -.531E+01
   -.652E+02 -.656E+02 0.180E+02   0.781E+02 0.784E+02 -.246E+02   -.104E+02 -.105E+02 0.534E+01
   -.654E+02 -.745E+02 0.149E+02   0.782E+02 0.867E+02 -.215E+02   -.104E+02 -.990E+01 0.536E+01
   -.679E+02 -.642E+02 0.232E+02   0.806E+02 0.768E+02 -.296E+02   -.103E+02 -.102E+02 0.516E+01
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 -----------------------------------------------------------------------------------------------
   0.713E+00 -.186E+01 0.284E+01   -.327E-12 0.583E-12 -.160E-12   -.770E+00 0.154E+01 -.255E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59794      2.65542      4.96937        -0.000284     -0.000450     -0.001450
      1.61406     -1.00657     11.87247         0.000176      0.001619      0.000041
      1.80955     10.15949      4.97199         0.000319      0.001309     -0.001085
     -0.17885      6.50732     11.86876        -0.000916      0.000028     -0.001788
     10.93033      2.64484      4.97975        -0.001112     -0.001260     -0.000686
      8.94854     -1.00399     11.85543        -0.000953     -0.001118     -0.001569
      9.13366     10.14794      4.98689        -0.000697     -0.000300     -0.000891
      7.14089      6.51387     11.84243        -0.001020     -0.000042     -0.000036
     -0.06189      1.22946      1.89150        -0.000357     -0.000665      0.001379
     -2.03913     -2.43994      8.79200         0.001380      0.001228     -0.001034
     -1.87447      8.72788      1.89138         0.001079      0.000075      0.001236
     -3.84941      5.09178      8.78337         0.000766     -0.000132      0.000951
      7.26051      1.22253      1.91179         0.000706     -0.000829      0.000094
      5.29145     -2.42094      8.77980         0.002244     -0.000103      0.001643
      5.46688      8.74004      1.89714         0.001299     -0.000250      0.000214
      3.46921      5.08484      8.78442         0.000415      0.000085      0.001130
      1.86456     -5.25112     12.33760        -0.000222     -0.003499      0.003404
      2.03427      5.94536      5.46957        -0.001027      0.004203      0.001590
      0.05544      2.29474     12.33866        -0.001715      0.002697     -0.001600
     11.19342     -1.59485      5.45826        -0.001742      0.005187      0.003735
      9.17707     -5.23543     12.33567        -0.007784      0.003542      0.001744
      9.36206      5.93516      5.46077        -0.002649      0.000344      0.001696
      7.38115      2.28284     12.34228        -0.000813      0.003293      0.000809
     -0.29906      5.44997      1.42003        -0.004160      0.000966     -0.002622
     -2.27996      1.81212      8.29645         0.000215     -0.000096     -0.000097
     -2.11742     12.96157      1.40475         0.003228     -0.002476      0.002364
     -4.09254      9.29682      8.30109         0.000581     -0.002780      0.002768
      7.02035      5.44504      1.42632        -0.000549     -0.001719      0.001013
      5.03900      1.78548      8.30561         0.003386     -0.003908     -0.007538
      5.22833     12.96375      1.41700         0.001121     -0.002073      0.003009
      3.23112      9.33201      8.28677         0.004851     -0.001439      0.007947
      3.83006      5.40571      1.16530         0.001206     -0.002399     -0.002287
      1.83711      1.75892      8.06687        -0.004509     -0.000448      0.000053
      2.02651     12.90906      1.17645        -0.011050     -0.003852     -0.000223
      0.03042      9.29032      8.02899         0.000187     -0.002546     -0.005895
     11.15662      5.39160      1.17470        -0.008660     -0.007296     -0.007075
      9.18534      1.74534      8.06161        -0.000309     -0.008913     -0.003808
      9.34914     12.91570      1.16321        -0.001508      0.003567      0.002211
      7.36582      9.24873      8.06370        -0.005400     -0.011179      0.007816
     -0.27601     -1.52136      5.71661         0.003661      0.003715     -0.002354
     -2.27879     -5.16769     12.56385         0.001084      0.005425     -0.004483
     -2.09695      5.98375      5.70728        -0.001990      0.011097     -0.000214
     -4.07449      2.34038     12.58293         0.000322     -0.001137     -0.005613
      7.11140     -1.53838      5.71620         0.002272     -0.005159     -0.003270
      5.05096     -5.18515     12.58993         0.001820      0.004139      0.004435
      5.22689      5.98775      5.71442        -0.004222      0.007797      0.000868
      3.24851      2.34336     12.58335         0.002044     -0.001632     -0.008129
      3.77654      2.43347      1.04491         0.001033     -0.003026     -0.001325
      1.75202     -1.21633      8.02824        -0.011808      0.002669     -0.003269
      1.97479      9.93016      1.07529         0.003898      0.001546     -0.004121
     -0.02121      6.30196      7.95619         0.000715     -0.000300     -0.001610
     11.10419      2.40621      1.07829        -0.001586      0.005531      0.005633
      9.17245     -1.23736      7.96924         0.009095     -0.009246     -0.004950
      9.29980      9.92964      1.07446         0.011474      0.001290      0.004826
      7.31499      6.27059      7.95609         0.000457      0.003587      0.001365
     -0.23062      1.45969      5.80800        -0.005955     -0.002811     -0.001572
     -2.22258     -2.18752     12.67663        -0.004954      0.010820      0.001594
     -2.06120      8.96394      5.79532        -0.003665     -0.002487     -0.000967
     -4.02580      5.31740     12.68446         0.000464      0.000000      0.002676
      7.08924      1.44698      5.81681        -0.001018      0.002233      0.004216
      5.10112     -2.20117     12.69082         0.000350     -0.003826      0.004323
      5.29021      8.97339      5.80484        -0.000735     -0.008211      0.002644
      3.29656      5.32793     12.67409        -0.002465     -0.000393      0.002747
      3.62445     -0.17976      2.70009         0.005011      0.004668      0.003931
      1.63218     -3.85024      9.62953         0.000987      0.008148      0.000916
      1.83191      7.32061      2.74312        -0.004363     -0.004553      0.006624
     -0.15325      3.69423      9.62215        -0.003459      0.008070      0.000109
     10.95744     -0.20402      2.74357         0.007231      0.002366      0.008765
      8.97579     -3.85180      9.62331        -0.007102      0.010671      0.003304
      9.15644      7.31668      2.74266         0.000093      0.002744      0.001530
      7.17336      3.65838      9.62491        -0.002873      0.000169     -0.001023
     -0.09208      4.06838      4.13970         0.001832     -0.002544     -0.000324
     -2.07632      0.42436     11.01161         0.005119     -0.000035     -0.004436
     -1.92575     11.55272      4.11758        -0.001059      0.004161      0.000076
     -3.87961      7.92835     11.01703        -0.002785     -0.002802      0.014800
      7.22435      4.06229      4.14669         0.001474     -0.007085      0.002785
      5.24851      0.41150     11.02498        -0.005550      0.002121      0.000731
      5.48921     11.57455      4.12546         0.008401      0.009057     -0.001007
      3.44545      7.93786     11.00627        -0.007401     -0.003099     -0.002887
     -1.79516     -1.97843      5.84344         0.008075     -0.000909      0.000713
     -3.80215     -5.61856     12.70535         0.003571      0.000297     -0.001462
     -3.62276      5.53980      5.84250        -0.005698     -0.001760      0.002221
     -5.60066      1.89791     12.72086         0.003506     -0.004360     -0.001763
      5.61188     -2.05400      5.87518        -0.008706      0.000792     -0.002499
      3.52864     -5.64102     12.72784        -0.001486     -0.002650     -0.002935
      3.69959      5.54887      5.85579        -0.000800     -0.000796     -0.002101
      1.72229      1.90030     12.71881        -0.006725     -0.001928      0.000257
      5.35720      5.84696      1.03371        -0.002067     -0.001753      0.002270
      3.37074      2.17185      7.93062        -0.001184      0.004586     -0.001049
      3.55523     13.34460      1.04589         0.009484      0.002779      0.004441
      1.56265      9.71547      7.89471        -0.005967     -0.002130      0.005745
     12.68235      5.83781      1.04010         0.011600     -0.001693     -0.000476
     10.70458      2.20880      7.91152         0.000758      0.002230      0.006035
     10.87229     13.36556      1.01750         0.004415     -0.000901      0.004501
      8.89134      9.69194      7.92815         0.004611      0.003417     -0.001228
      3.90149      1.37425      2.26262        -0.002776      0.001331      0.001858
      1.82705     -2.25906      9.26726         0.001078     -0.003901      0.003350
      2.09803      8.88498      2.31230         0.000813      0.000185      0.003112
      0.09606      5.26686      9.20512        -0.000553      0.002583      0.003609
     11.22290      1.36355      2.31950        -0.001075      0.002417     -0.006875
      9.27918     -2.28988      9.20198         0.002060     -0.005410      0.000011
      9.41651      8.88331      2.31259         0.003857     -0.002782     -0.006899
      7.44300      5.22069      9.18861         0.001287     -0.012923      0.011098
     -0.34673      2.50075      4.56631        -0.003127      0.006706     -0.002182
     -2.34451     -1.14019     11.44091         0.002724     -0.004061      0.003431
     -2.22517      9.99546      4.54832        -0.001290     -0.001914      0.000634
     -4.15980      6.36861     11.45411        -0.004412     -0.000762     -0.002225
      6.96649      2.49599      4.58029         0.001053      0.000432      0.002724
      4.97638     -1.15173     11.45693        -0.004525     -0.002948     -0.002795
      5.19396     10.01629      4.56170        -0.000267     -0.000738     -0.001237
      3.17983      6.37001     11.43178        -0.002535      0.009658     -0.008517
      5.03900      2.35749      0.09221         0.003032     -0.000328      0.001789
      3.05411     -1.31928      7.12793         0.005232     -0.005264     -0.009760
      3.23414      9.85890      0.11216         0.006517     -0.003511     -0.008100
      1.23980      6.21658      6.99643         0.004283     -0.000567      0.000640
     12.36166      2.31964      0.11371         0.009169      0.000131     -0.006658
     10.42321     -1.32823      6.99799        -0.000384     -0.005683     -0.002654
     10.55953      9.84420      0.11372        -0.001260     -0.007858      0.000110
      8.56993      6.19956      6.98870         0.010245     -0.005277     -0.005333
     -1.49193      1.54430      6.76689         0.011709      0.008459     -0.007123
     -3.47603     -2.11089     13.64721        -0.002268      0.002402      0.002185
     -3.31152      9.03030      6.76893        -0.003047      0.001347      0.003931
     -5.28697      5.37980     13.64345        -0.005673      0.002744      0.000730
      5.82601      1.51828      6.77456         0.001752     -0.001194     -0.004461
      3.84757     -2.12361     13.65953        -0.005458      0.000950      0.000671
      4.02488      9.06715      6.75788        -0.000125      0.001587     -0.000907
      2.03664      5.41298     13.63506        -0.003488     -0.001348      0.002094
      4.85725     -1.07467      2.12106        -0.000527      0.002437     -0.000731
      2.87527     -4.67247      8.96374        -0.003388      0.000827      0.002320
      3.05790      6.45029      2.11351        -0.007581      0.006262      0.002935
      1.08272      2.84447      8.98461         0.003579      0.003508      0.002019
     12.18221     -1.07437      2.11341         0.003408     -0.005962      0.000057
     10.19501     -4.74365      9.01252         0.001046      0.000165     -0.000730
     10.38277      6.44284      2.11699        -0.001775      0.000375      0.001570
      8.40343      2.78067      9.01248        -0.006195      0.002591      0.007121
     -1.32446      4.93283      4.76490         0.002032     -0.003845     -0.005873
     -3.30629      1.29205     11.63557        -0.001873      0.005062      0.003666
     -3.09665     12.46926      4.77729         0.010117     -0.000113     -0.009195
     -5.10224      8.82086     11.62286         0.001317      0.001002     -0.001343
      5.99547      4.93375      4.77100         0.001316     -0.001073     -0.002573
      4.02343      1.29323     11.64170         0.006252     -0.006666     -0.004636
      4.30028     12.48789      4.75218         0.005619     -0.008072     -0.003172
      2.22329      8.80896     11.64051        -0.000627     -0.001028      0.004104
      3.69119     -0.16115      4.30120        -0.000835     -0.001967      0.005211
      1.74165     -3.92473     11.22125        -0.002295     -0.000289     -0.001500
      1.92116      7.27328      4.34124         0.001257      0.004333     -0.009174
     -0.06344      3.63160     11.21974        -0.000310     -0.001668      0.004204
     11.04729     -0.25980      4.34134        -0.003024     -0.001040      0.001020
      9.04429     -3.89757     11.22242        -0.001298     -0.000626      0.005486
      9.24599      7.26959      4.34056        -0.001552     -0.002101      0.008441
      7.25346      3.61721     11.22331        -0.001352     -0.002195     -0.001536
     -0.17685      4.11672      2.54122         0.001828     -0.001411     -0.004833
     -2.16024      0.47612      9.41405         0.004034      0.002414     -0.000579
     -2.02665     11.62379      2.52328        -0.000855      0.004420     -0.001406
     -3.95925      7.96207      9.41859        -0.001269      0.005493     -0.009189
      7.13287      4.11041      2.54816         0.000890     -0.000938      0.003804
      5.16737      0.45404      9.42680        -0.001210      0.000749     -0.003655
      5.38855     11.62333      2.52768        -0.003220     -0.004320     -0.000543
      3.35203      7.99725      9.40901        -0.002267      0.002159     -0.004616
      3.66902      3.89694      1.74619         0.002531      0.001563     -0.001731
      1.63429      0.26770      8.68556         0.000317     -0.001246     -0.002646
      1.86290     11.40159      1.76250         0.001518      0.005100     -0.003370
     -0.13924      7.78384      8.62047         0.000218      0.010357      0.000528
     11.00100      3.88165      1.75826         0.001710      0.000432     -0.001261
      9.06669      0.23519      8.65288         0.000506      0.002418      0.002014
      9.19839     11.40689      1.74946         0.001211     -0.002526     -0.004536
      7.20840      7.73933      8.64855         0.000817      0.003084     -0.007745
     -0.12181     -0.01446      5.12745        -0.005457     -0.004917     -0.000764
     -2.12487     -3.65652     11.98141         0.002366     -0.006864      0.000962
     -1.93771      7.49025      5.11746        -0.001336     -0.000899      0.002266
     -3.90917      3.84757     11.99558        -0.002936      0.006290      0.004263
      7.20252     -0.02421      5.13062         0.005039      0.000331     -0.002287
      5.20215     -3.67489     12.00719        -0.002265      0.007677      0.002259
      5.38797      7.49592      5.12854        -0.003750     -0.004355     -0.000264
      3.40385      3.85192     11.99686         0.000192      0.002937     -0.001251
      1.31248      4.53887      4.73211        -0.002104     -0.002394     -0.002235
     -0.66987      0.88901     11.60379        -0.002359      0.004708      0.003878
     -0.48613     11.95596      4.68186        -0.000169      0.001498      0.007574
     -2.46893      8.37735     11.61282        -0.001193      0.001295     -0.005609
      8.63467      4.52900      4.72805        -0.000147      0.000520      0.000175
      6.65889      0.87233     11.61163         0.003007      0.000816      0.001435
      6.90504     12.01869      4.71383        -0.008676     -0.002307     -0.000690
      4.85665      8.39597     11.59261         0.003213      0.000758      0.005649
      2.21998     -0.66416      2.12155        -0.003955     -0.004415     -0.003658
      0.23334     -4.33521      9.03687         0.004116     -0.003689      0.001616
      0.42154      6.85653      2.15854         0.006648      0.003944     -0.001976
     -1.55735      3.21939      9.03229         0.003956      0.004175     -0.000281
      9.54733     -0.66352      2.15527        -0.008869     -0.008416     -0.004972
      7.56547     -4.29768      9.02148         0.000063     -0.008882     -0.001122
      7.74565      6.85139      2.16101        -0.001173     -0.001771     -0.001971
      5.76616      3.19435      9.03389         0.004169      0.001606     -0.000353
      1.16681      1.76366      6.58186         0.003355      0.007286      0.002638
     -0.82040     -1.87859     13.44250        -0.003609      0.000760     -0.002332
     -0.66119      9.30326      6.55176         0.003218      0.004070      0.002211
     -2.62749      5.63121     13.45578        -0.006756      0.000827     -0.000489
      8.48750      1.75482      6.58911        -0.000351     -0.000902     -0.004859
      6.50470     -1.89267     13.45358        -0.005437      0.000306     -0.002990
      6.68550      9.27165      6.58432        -0.004699      0.002058     -0.005501
      4.69356      5.63735     13.44440        -0.001406     -0.000789      0.002694
      2.37498      2.12448      0.28287        -0.001101     -0.000618      0.006740
      0.38874     -1.53157      7.20297         0.007429      0.002849      0.003869
      0.57691      9.61989      0.30448        -0.000422     -0.002474      0.000975
     -1.41546      5.97150      7.18632         0.003576      0.001307      0.003875
      9.70398      2.09813      0.31082        -0.001880     -0.003017     -0.003082
      7.78067     -1.53696      7.19595         0.002460     -0.006333      0.003660
      7.89934      9.62506      0.30490         0.008797     -0.000776      0.008023
      5.91266      5.96423      7.19198         0.000762     -0.003795     -0.001024
      3.85243     -1.57998      5.47801         0.000106      0.002206      0.001593
 -----------------------------------------------------------------------------------
    total drift:                               -0.023359     -0.074639     -0.071934


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2096.75209358 eV

  energy  without entropy=    -2096.75209358  energy(sigma->0) =    -2096.75209358



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


    POTLOK:  cpu time      2.9297: real time      2.9409


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.492E-03   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      5.6759: real time      7.0448
    FEWALD:  cpu time      0.0135: real time      0.0136
    ORTHCH:  cpu time      0.6438: real time      0.6476
    POTLOK:  cpu time      2.9176: real time      2.9308
    EDDIAG:  cpu time     83.1688: real time     83.6623
    CHARGE:  cpu time      0.2661: real time      0.2676
 writing wavefunctions
     LOOP+:  cpu time   1496.0852: real time   1517.2429


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




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


    POTLOK:  cpu time      0.2240: real time      0.2251
    SETDIJ:  cpu time      2.6860: real time      2.6989
    TRIAL :  cpu time     85.6978: real time     86.2055
    CORREC:  cpu time     86.5827: real time     87.0315
    CHARGE:  cpu time      0.2523: real time      0.2534
    --------------------------------------------
      LOOP:  cpu time    175.4575: real time    176.4295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1111612E-01  (-0.9061397E-02)
 number of electron    1124.9999973 magnetization       4.9999984
 augmentation part      142.0811034 magnetization       3.6252937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.42458668
  -Hartree energ DENC   =    -27115.04355979
  -exchange      EXHF   =      4805.13272481
  -V(xc)+E(xc)   XCENC  =      1969.56024592
  PAW double counting   =    318977.50492133  -318100.20739285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.04104848
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.74097663 eV

  energy without entropy =    -2096.74097663  energy(sigma->0) =    -2096.74097663
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2264: real time      0.2274
    SETDIJ:  cpu time      2.6911: real time      2.7011
    TRIAL :  cpu time     85.7727: real time     86.2143
    CORREC:  cpu time     86.7382: real time     87.1609
    CHARGE:  cpu time      0.2676: real time      0.2688
    --------------------------------------------
      LOOP:  cpu time    175.6973: real time    176.5815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9061701E-02  (-0.1492739E-02)
 number of electron    1124.9999973 magnetization       4.9999984
 augmentation part      142.0820719 magnetization       3.6252670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.42458668
  -Hartree energ DENC   =    -27114.86678596
  -exchange      EXHF   =      4805.11849047
  -V(xc)+E(xc)   XCENC  =      1969.55367730
  PAW double counting   =    318957.52432344  -318080.21861205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.21426396
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75003834 eV

  energy without entropy =    -2096.75003834  energy(sigma->0) =    -2096.75003834
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2291: real time      0.2301
    SETDIJ:  cpu time      2.6824: real time      2.6929
    TRIAL :  cpu time     85.7677: real time     86.2032
    CORREC:  cpu time     86.6970: real time     87.1209
    CHARGE:  cpu time      0.2507: real time      0.2519
    --------------------------------------------
      LOOP:  cpu time    175.6409: real time    176.5142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1492742E-02  (-0.2644693E-03)
 number of electron    1124.9999973 magnetization       4.9999984
 augmentation part      142.0819406 magnetization       3.6253427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.42458668
  -Hartree energ DENC   =    -27115.04210469
  -exchange      EXHF   =      4805.13323907
  -V(xc)+E(xc)   XCENC  =      1969.56104582
  PAW double counting   =    318966.61947729  -318089.32101974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.05530126
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75153108 eV

  energy without entropy =    -2096.75153108  energy(sigma->0) =    -2096.75153108
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2257: real time      0.2268
    SETDIJ:  cpu time      2.6806: real time      2.6908
    TRIAL :  cpu time     85.7528: real time     86.1771
    CORREC:  cpu time     86.6949: real time     87.1216
    CHARGE:  cpu time      0.2526: real time      0.2537
    --------------------------------------------
      LOOP:  cpu time    175.6080: real time    176.4784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2644232E-03  (-0.5730992E-04)
 number of electron    1124.9999973 magnetization       4.9999984
 augmentation part      142.0817701 magnetization       3.6254650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.42458668
  -Hartree energ DENC   =    -27114.99901415
  -exchange      EXHF   =      4805.13101578
  -V(xc)+E(xc)   XCENC  =      1969.55998200
  PAW double counting   =    318970.08597035  -318092.78604177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.09684013
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75179550 eV

  energy without entropy =    -2096.75179550  energy(sigma->0) =    -2096.75179550
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2255: real time      0.2265
    SETDIJ:  cpu time      2.6849: real time      2.6951
    TRIAL :  cpu time     85.7177: real time     86.1480
    CORREC:  cpu time     91.3090: real time     91.7743
    CHARGE:  cpu time      0.2513: real time      0.2525
    --------------------------------------------
      LOOP:  cpu time    180.2000: real time    181.1091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5731321E-04  (-0.1722179E-04)
 number of electron    1124.9999973 magnetization       4.9999984
 augmentation part      142.0817536 magnetization       3.6255312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.42458668
  -Hartree energ DENC   =    -27114.97287322
  -exchange      EXHF   =      4805.12904812
  -V(xc)+E(xc)   XCENC  =      1969.55908030
  PAW double counting   =    318966.95188096  -318089.65225216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.11986924
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75185281 eV

  energy without entropy =    -2096.75185281  energy(sigma->0) =    -2096.75185281
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2268: real time      0.2280
    SETDIJ:  cpu time      2.6902: real time      2.7002
    TRIAL :  cpu time     85.4747: real time     85.8952
    CORREC:  cpu time     86.6676: real time     87.1576
    CHARGE:  cpu time      0.2548: real time      0.2568
    --------------------------------------------
      LOOP:  cpu time    175.3153: real time    176.2498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1722664E-04  (-0.5780719E-05)
 number of electron    1124.9999973 magnetization       4.9999984
 augmentation part      142.0817639 magnetization       3.6255461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.42458668
  -Hartree energ DENC   =    -27114.97795965
  -exchange      EXHF   =      4805.12948407
  -V(xc)+E(xc)   XCENC  =      1969.55933535
  PAW double counting   =    318963.13697375  -318085.83800755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.11482842
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75187004 eV

  energy without entropy =    -2096.75187004  energy(sigma->0) =    -2096.75187004
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2257: real time      0.2269
    SETDIJ:  cpu time      2.6782: real time      2.6903
    TRIAL :  cpu time     85.5465: real time     86.0200
    CORREC:  cpu time     86.8081: real time     87.2012
    CHARGE:  cpu time      0.2521: real time      0.2532
    --------------------------------------------
      LOOP:  cpu time    175.5122: real time    176.3999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5780877E-05  (-0.2456010E-05)
 number of electron    1124.9999973 magnetization       4.9999984
 augmentation part      142.0817594 magnetization       3.6255573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.42458668
  -Hartree energ DENC   =    -27114.98545928
  -exchange      EXHF   =      4805.13028869
  -V(xc)+E(xc)   XCENC  =      1969.55973678
  PAW double counting   =    318961.85447117  -318084.55552207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.10852354
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75187582 eV

  energy without entropy =    -2096.75187582  energy(sigma->0) =    -2096.75187582
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2246: real time      0.2256
    SETDIJ:  cpu time      2.6884: real time      2.6986
    TRIAL :  cpu time     85.7597: real time     86.1913
    CORREC:  cpu time     86.6325: real time     87.1146
    CHARGE:  cpu time      0.2535: real time      0.2548
    --------------------------------------------
      LOOP:  cpu time    175.5704: real time    176.4979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2455679E-05  (-0.1038138E-05)
 number of electron    1124.9999973 magnetization       4.9999984
 augmentation part      142.0817479 magnetization       3.6255718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.42458668
  -Hartree energ DENC   =    -27114.98500482
  -exchange      EXHF   =      4805.13047727
  -V(xc)+E(xc)   XCENC  =      1969.55983527
  PAW double counting   =    318962.28541893  -318084.98646216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.10927519
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75187828 eV

  energy without entropy =    -2096.75187828  energy(sigma->0) =    -2096.75187828
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2279: real time      0.2291
    SETDIJ:  cpu time      2.6881: real time      2.6982
    TRIAL :  cpu time     94.6034: real time     96.5563
    CORREC:  cpu time     86.6523: real time     87.0819
    CHARGE:  cpu time      0.2532: real time      0.2543
    --------------------------------------------
      LOOP:  cpu time    184.4263: real time    186.8224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1037734E-05  (-0.4324708E-06)
 number of electron    1124.9999973 magnetization       4.9999984
 augmentation part      142.0817417 magnetization       3.6255823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.42458668
  -Hartree energ DENC   =    -27114.98073734
  -exchange      EXHF   =      4805.13025925
  -V(xc)+E(xc)   XCENC  =      1969.55974126
  PAW double counting   =    318963.05583664  -318085.75698271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.11312883
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75187932 eV

  energy without entropy =    -2096.75187932  energy(sigma->0) =    -2096.75187932
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2301: real time      0.2310
    SETDIJ:  cpu time      2.6895: real time      2.6979
    TRIAL :  cpu time     90.1479: real time     90.8515
    CORREC:  cpu time     86.6327: real time     87.0318
    EDDIAG:  cpu time     83.1736: real time     83.6355
    CHARGE:  cpu time      0.2595: real time      0.2607
    --------------------------------------------
      LOOP:  cpu time    263.1346: real time    264.7144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4324475E-06  (-0.1663057E-06)
 number of electron    1124.9999973 magnetization       4.9999984
 augmentation part      142.0817417 magnetization       3.6255854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.42458668
  -Hartree energ DENC   =    -27114.98027701
  -exchange      EXHF   =      4805.13035529
  -V(xc)+E(xc)   XCENC  =      1969.55975140
  PAW double counting   =    318963.43478107  -318086.13596779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.11356287
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75187975 eV

  energy without entropy =    -2096.75187975  energy(sigma->0) =    -2096.75187975
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9472


 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  -5.2311       2  -5.1995       3  -5.1619       4  -5.2142       5  -5.2445
       6  -5.2356       7  -5.1953       8  -5.2336       9  -5.2469      10  -5.2277
      11  -5.2315      12  -5.2166      13  -5.2563      14  -5.1689      15  -5.2264
      16  -5.2412      17 -70.7417      18 -70.8095      19 -70.8035      20 -70.7909
      21 -70.7975      22 -70.7944      23 -70.7891      24 -70.8108      25 -70.8033
      26 -70.8002      27 -70.7766      28 -70.8043      29 -70.7903      30 -70.8160
      31 -70.8254      32 -82.0488      33 -82.0510      34 -82.0696      35 -82.0623
      36 -82.0598      37 -82.0544      38 -82.0374      39 -82.0358      40 -82.0476
      41 -82.0484      42 -82.0428      43 -82.0352      44 -81.9688      45 -82.0473
      46 -82.0533      47 -82.0489      48 -81.9949      49 -81.9947      50 -82.0388
      51 -82.0457      52 -82.0520      53 -82.0140      54 -82.0289      55 -82.0380
      56 -82.0383      57 -82.0499      58 -82.0452      59 -82.0355      60 -82.0487
      61 -82.0314      62 -82.0398      63 -82.0405      64 -81.6921      65 -81.6681
      66 -81.6956      67 -81.7049      68 -81.7049      69 -81.7059      70 -81.7036
      71 -81.6891      72 -81.6987      73 -81.6861      74 -81.7026      75 -81.7043
      76 -81.7085      77 -81.6914      78 -81.6860      79 -81.6974      80 -63.4501
      81 -63.4755      82 -63.4708      83 -63.4677      84 -63.4739      85 -63.4817
      86 -63.4802      87 -63.4700      88 -63.4846      89 -63.4669      90 -63.4844
      91 -63.4652      92 -63.4799      93 -63.4761      94 -63.4681      95 -63.4580
      96 -64.2907      97 -64.2904      98 -64.2974      99 -64.3024     100 -64.3092
     101 -64.3094     102 -64.2992     103 -64.3017     104 -64.3030     105 -64.2995
     106 -64.3273     107 -64.3053     108 -64.3083     109 -64.2923     110 -64.3059
     111 -64.3037     112 -63.3716     113 -63.4336     114 -63.3841     115 -63.3867
     116 -63.3935     117 -63.3919     118 -63.3712     119 -63.3836     120 -63.3882
     121 -63.3942     122 -63.3816     123 -63.3762     124 -63.3864     125 -63.3744
     126 -63.3783     127 -63.3866     128 -64.2288     129 -64.1899     130 -64.1946
     131 -64.1975     132 -64.1884     133 -64.1824     134 -64.1972     135 -64.1876
     136 -64.1907     137 -64.1778     138 -64.2291     139 -64.2024     140 -64.1951
     141 -64.1905     142 -64.1744     143 -64.1860     144 -63.2896     145 -63.1246
     146 -63.1621     147 -63.1688     148 -63.1715     149 -63.1542     150 -63.1591
     151 -63.1524     152 -63.1663     153 -63.1528     154 -63.1955     155 -63.1562
     156 -63.1662     157 -63.1467     158 -63.1682     159 -63.1587     160 -64.1901
     161 -64.2120     162 -64.1960     163 -64.1839     164 -64.2036     165 -64.1987
     166 -64.1765     167 -64.1927     168 -64.1977     169 -64.1947     170 -64.1911
     171 -64.1847     172 -64.1919     173 -64.1857     174 -64.1929     175 -64.1922
     176 -63.1541     177 -63.1432     178 -63.2826     179 -63.1633     180 -63.1544
     181 -63.1447     182 -63.1536     183 -63.1467     184 -63.1916     185 -63.1439
     186 -63.1528     187 -63.1574     188 -63.1509     189 -63.1595     190 -63.1500
     191 -63.1456     192 -64.2724     193 -64.2853     194 -64.2664     195 -64.2879
     196 -64.2855     197 -64.2686     198 -64.2671     199 -64.2685     200 -64.2713
     201 -64.2995     202 -64.2673     203 -64.2651     204 -64.2759     205 -64.2486
     206 -64.2601     207 -64.2726     208 -41.9820



 E-fermi :  -1.5679     XC(G=0):  -6.3601     alpha+bet : -9.1582

 Fermi energy:        -1.5679024024

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7373      1.00000
      2     -23.7112      1.00000
      3     -23.7058      1.00000
      4     -23.7002      1.00000
      5     -23.5823      1.00000
      6     -23.5792      1.00000
      7     -23.5668      1.00000
      8     -23.5621      1.00000
      9     -23.3303      1.00000
     10     -23.3035      1.00000
     11     -23.2945      1.00000
     12     -23.2800      1.00000
     13     -23.2758      1.00000
     14     -23.2595      1.00000
     15     -23.2456      1.00000
     16     -23.2287      1.00000
     17     -23.0429      1.00000
     18     -23.0207      1.00000
     19     -23.0069      1.00000
     20     -22.9902      1.00000
     21     -22.9826      1.00000
     22     -22.9792      1.00000
     23     -22.9666      1.00000
     24     -22.9656      1.00000
     25     -22.9602      1.00000
     26     -22.9572      1.00000
     27     -22.9423      1.00000
     28     -22.9368      1.00000
     29     -22.6011      1.00000
     30     -22.5707      1.00000
     31     -22.5550      1.00000
     32     -22.5375      1.00000
     33     -22.4324      1.00000
     34     -22.3689      1.00000
     35     -22.3523      1.00000
     36     -22.3424      1.00000
     37     -22.3398      1.00000
     38     -22.3232      1.00000
     39     -22.3090      1.00000
     40     -22.3005      1.00000
     41     -22.2956      1.00000
     42     -22.2869      1.00000
     43     -22.2755      1.00000
     44     -22.2630      1.00000
     45     -21.8510      1.00000
     46     -21.8454      1.00000
     47     -21.8439      1.00000
     48     -21.8378      1.00000
     49     -21.8336      1.00000
     50     -21.8322      1.00000
     51     -21.8312      1.00000
     52     -21.8302      1.00000
     53     -21.8285      1.00000
     54     -21.8282      1.00000
     55     -21.8278      1.00000
     56     -21.8245      1.00000
     57     -21.8212      1.00000
     58     -21.8187      1.00000
     59     -21.8183      1.00000
     60     -21.8158      1.00000
     61     -21.8128      1.00000
     62     -21.8103      1.00000
     63     -21.8046      1.00000
     64     -21.8002      1.00000
     65     -21.7240      1.00000
     66     -21.5375      1.00000
     67     -21.5092      1.00000
     68     -21.4883      1.00000
     69     -21.4830      1.00000
     70     -21.4699      1.00000
     71     -21.4131      1.00000
     72     -21.4034      1.00000
     73     -21.3953      1.00000
     74     -21.3765      1.00000
     75     -21.3702      1.00000
     76     -21.3597      1.00000
     77     -21.3548      1.00000
     78     -21.3513      1.00000
     79     -21.3437      1.00000
     80     -21.2831      1.00000
     81     -21.2607      1.00000
     82     -21.2066      1.00000
     83     -21.1591      1.00000
     84     -21.1354      1.00000
     85     -21.1222      1.00000
     86     -21.1177      1.00000
     87     -21.1123      1.00000
     88     -21.0867      1.00000
     89     -21.0844      1.00000
     90     -21.0625      1.00000
     91     -21.0541      1.00000
     92     -21.0449      1.00000
     93     -21.0293      1.00000
     94     -21.0120      1.00000
     95     -21.0074      1.00000
     96     -21.0002      1.00000
     97     -20.9890      1.00000
     98     -20.9884      1.00000
     99     -20.9844      1.00000
    100     -20.9737      1.00000
    101     -20.9668      1.00000
    102     -20.9628      1.00000
    103     -20.9569      1.00000
    104     -20.9529      1.00000
    105     -20.9489      1.00000
    106     -20.9473      1.00000
    107     -20.9442      1.00000
    108     -20.9402      1.00000
    109     -20.9216      1.00000
    110     -20.9106      1.00000
    111     -20.9023      1.00000
    112     -20.9011      1.00000
    113     -20.8105      1.00000
    114     -20.7664      1.00000
    115     -20.7606      1.00000
    116     -20.7527      1.00000
    117     -20.7488      1.00000
    118     -20.7452      1.00000
    119     -20.7406      1.00000
    120     -20.7359      1.00000
    121     -20.6869      1.00000
    122     -20.5848      1.00000
    123     -20.5798      1.00000
    124     -20.5795      1.00000
    125     -20.5770      1.00000
    126     -20.5754      1.00000
    127     -20.5729      1.00000
    128     -20.5686      1.00000
    129     -13.5368      1.00000
    130     -13.5266      1.00000
    131     -13.5223      1.00000
    132     -13.5208      1.00000
    133     -13.5165      1.00000
    134     -13.5127      1.00000
    135     -13.5124      1.00000
    136     -13.5084      1.00000
    137     -13.5078      1.00000
    138     -13.5076      1.00000
    139     -13.5063      1.00000
    140     -13.5007      1.00000
    141     -13.5000      1.00000
    142     -13.4958      1.00000
    143     -13.4946      1.00000
    144     -13.4915      1.00000
    145     -13.4905      1.00000
    146     -13.4835      1.00000
    147     -13.4825      1.00000
    148     -13.4820      1.00000
    149     -13.4812      1.00000
    150     -13.4796      1.00000
    151     -13.4787      1.00000
    152     -13.4756      1.00000
    153     -13.4701      1.00000
    154     -13.4683      1.00000
    155     -13.4581      1.00000
    156     -13.4532      1.00000
    157     -13.4516      1.00000
    158     -13.4507      1.00000
    159     -13.4504      1.00000
    160     -13.4488      1.00000
    161     -13.4463      1.00000
    162     -13.4424      1.00000
    163     -13.4412      1.00000
    164     -13.4352      1.00000
    165     -13.4326      1.00000
    166     -13.4323      1.00000
    167     -13.4312      1.00000
    168     -13.4308      1.00000
    169     -13.4282      1.00000
    170     -13.4223      1.00000
    171     -13.4188      1.00000
    172     -13.4163      1.00000
    173     -13.4064      1.00000
    174     -13.3980      1.00000
    175     -13.3791      1.00000
    176     -13.3690      1.00000
    177     -11.5496      1.00000
    178     -11.4403      1.00000
    179     -11.3767      1.00000
    180     -11.3408      1.00000
    181     -10.9501      1.00000
    182     -10.9443      1.00000
    183     -10.8407      1.00000
    184     -10.8181      1.00000
    185     -10.7838      1.00000
    186     -10.7229      1.00000
    187     -10.7190      1.00000
    188     -10.6815      1.00000
    189     -10.6712      1.00000
    190     -10.6043      1.00000
    191     -10.5626      1.00000
    192     -10.5095      1.00000
    193     -10.1748      1.00000
    194     -10.1447      1.00000
    195     -10.0956      1.00000
    196     -10.0783      1.00000
    197     -10.0370      1.00000
    198      -9.9956      1.00000
    199      -9.9457      1.00000
    200      -9.9138      1.00000
    201      -9.8866      1.00000
    202      -9.8242      1.00000
    203      -9.7903      1.00000
    204      -9.7719      1.00000
    205      -9.2400      1.00000
    206      -9.1666      1.00000
    207      -9.1349      1.00000
    208      -9.0498      1.00000
    209      -8.9891      1.00000
    210      -8.9104      1.00000
    211      -8.8919      1.00000
    212      -8.8761      1.00000
    213      -8.8549      1.00000
    214      -8.8370      1.00000
    215      -8.7995      1.00000
    216      -8.7644      1.00000
    217      -8.6765      1.00000
    218      -8.6373      1.00000
    219      -8.5796      1.00000
    220      -8.5434      1.00000
    221      -8.4238      1.00000
    222      -8.4007      1.00000
    223      -8.3657      1.00000
    224      -8.3579      1.00000
    225      -8.3294      1.00000
    226      -8.1715      1.00000
    227      -8.1590      1.00000
    228      -8.0688      1.00000
    229      -8.0068      1.00000
    230      -7.9763      1.00000
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 Fermi energy:        -1.5679024024

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7345      1.00000
      2     -23.7083      1.00000
      3     -23.7016      1.00000
      4     -23.6994      1.00000
      5     -23.5814      1.00000
      6     -23.5759      1.00000
      7     -23.5634      1.00000
      8     -23.5614      1.00000
      9     -23.3262      1.00000
     10     -23.3004      1.00000
     11     -23.2891      1.00000
     12     -23.2784      1.00000
     13     -23.2716      1.00000
     14     -23.2555      1.00000
     15     -23.2428      1.00000
     16     -23.2261      1.00000
     17     -23.0369      1.00000
     18     -23.0178      1.00000
     19     -23.0000      1.00000
     20     -22.9890      1.00000
     21     -22.9813      1.00000
     22     -22.9771      1.00000
     23     -22.9642      1.00000
     24     -22.9629      1.00000
     25     -22.9588      1.00000
     26     -22.9528      1.00000
     27     -22.9387      1.00000
     28     -22.9346      1.00000
     29     -22.5951      1.00000
     30     -22.5667      1.00000
     31     -22.5474      1.00000
     32     -22.5357      1.00000
     33     -22.4277      1.00000
     34     -22.3652      1.00000
     35     -22.3462      1.00000
     36     -22.3411      1.00000
     37     -22.3350      1.00000
     38     -22.3195      1.00000
     39     -22.3050      1.00000
     40     -22.2969      1.00000
     41     -22.2936      1.00000
     42     -22.2833      1.00000
     43     -22.2722      1.00000
     44     -22.2601      1.00000
     45     -21.8481      1.00000
     46     -21.8438      1.00000
     47     -21.8409      1.00000
     48     -21.8361      1.00000
     49     -21.8332      1.00000
     50     -21.8317      1.00000
     51     -21.8310      1.00000
     52     -21.8300      1.00000
     53     -21.8284      1.00000
     54     -21.8278      1.00000
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    645       9.9889      0.00000
    646      10.0628      0.00000
    647      10.0859      0.00000
    648      10.0999      0.00000
    649      10.1212      0.00000
    650      10.1394      0.00000
    651      10.1820      0.00000
    652      10.1970      0.00000
    653      10.2063      0.00000
    654      10.2227      0.00000
    655      10.2476      0.00000
    656      10.2625      0.00000
    657      10.3071      0.00000
    658      10.3199      0.00000
    659      10.3329      0.00000
    660      10.3470      0.00000
    661      10.3492      0.00000
    662      10.3553      0.00000
    663      10.3617      0.00000
    664      10.3800      0.00000
    665      10.4049      0.00000
    666      10.4353      0.00000
    667      10.4998      0.00000
    668      10.5173      0.00000
    669      10.5408      0.00000
    670      10.5485      0.00000
    671      10.5597      0.00000
    672      10.5639      0.00000
    673      10.5672      0.00000
    674      10.5958      0.00000
    675      10.6087      0.00000
    676      10.6191      0.00000
    677      10.6396      0.00000
    678      10.6663      0.00000
    679      10.6789      0.00000
    680      10.7005      0.00000
    681      10.7037      0.00000
    682      10.7165      0.00000
    683      10.7452      0.00000
    684      10.7626      0.00000
    685      10.8095      0.00000
    686      10.8667      0.00000
    687      10.8870      0.00000
    688      10.8947      0.00000
    689      10.9103      0.00000
    690      10.9298      0.00000
    691      10.9457      0.00000
    692      10.9497      0.00000
    693      10.9600      0.00000
    694      11.0015      0.00000
    695      11.0043      0.00000
    696      11.0242      0.00000
    697      11.0346      0.00000
    698      11.0577      0.00000
    699      11.1422      0.00000
    700      11.1708      0.00000
    701      11.1849      0.00000
    702      11.1957      0.00000
    703      11.2058      0.00000
    704      11.2186      0.00000
    705      11.2304      0.00000
    706      11.2422      0.00000
    707      11.2702      0.00000
    708      11.3082      0.00000
    709      11.3415      0.00000
    710      11.3838      0.00000
    711      11.3887      0.00000
    712      11.3998      0.00000
    713      11.4126      0.00000
    714      11.4320      0.00000
    715      11.4615      0.00000
    716      11.4757      0.00000
    717      11.5037      0.00000
    718      11.5058      0.00000
    719      11.5247      0.00000
    720      11.5301      0.00000
    721      11.5400      0.00000
    722      11.5932      0.00000
    723      11.5980      0.00000
    724      11.6291      0.00000
    725      11.6446      0.00000
    726      11.6535      0.00000
    727      11.6659      0.00000
    728      11.6855      0.00000
    729      11.7367      0.00000
    730      11.7574      0.00000
    731      11.8012      0.00000
    732      11.8137      0.00000
    733      11.8400      0.00000
    734      11.8488      0.00000
    735      11.8537      0.00000
    736      11.8620      0.00000
    737      11.8711      0.00000
    738      11.8759      0.00000
    739      11.8811      0.00000
    740      11.9107      0.00000
    741      11.9217      0.00000
    742      11.9547      0.00000
    743      11.9606      0.00000
    744      11.9687      0.00000
    745      11.9909      0.00000
    746      11.9995      0.00000
    747      12.0059      0.00000
    748      12.0169      0.00000
    749      12.0246      0.00000
    750      12.0380      0.00000
    751      12.0432      0.00000
    752      12.0750      0.00000
    753      12.0831      0.00000
    754      12.0915      0.00000
    755      12.1236      0.00000
    756      12.1313      0.00000
    757      12.1383      0.00000
    758      12.1438      0.00000
    759      12.1633      0.00000
    760      12.2097      0.00000
    761      12.2126      0.00000
    762      12.2184      0.00000
    763      12.2231      0.00000
    764      12.2310      0.00000
    765      12.2503      0.00000
    766      12.2628      0.00000
    767      12.3008      0.00000
    768      12.3210      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
-14.260  -0.001  -0.014 -13.293  -0.000  -0.013   0.001  -0.002
 -0.001 -14.284  -0.004  -0.000 -13.315  -0.003  -0.001   0.002
 -0.014  -0.004 -14.292  -0.013  -0.003 -13.321   0.001  -0.001
-13.293  -0.000  -0.013 -12.390  -0.000  -0.012   0.001  -0.002
 -0.000 -13.315  -0.003  -0.000 -12.410  -0.003  -0.001   0.002
 -0.013  -0.003 -13.321  -0.012  -0.003 -12.416   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.702
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.003   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.005   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.260  -0.000  -0.014 -13.293  -0.000  -0.013   0.001  -0.002
 -0.000 -14.284  -0.004  -0.000 -13.315  -0.003  -0.001   0.002
 -0.014  -0.004 -14.291  -0.013  -0.003 -13.321   0.001  -0.001
-13.293  -0.000  -0.013 -12.389  -0.000  -0.012   0.001  -0.002
 -0.000 -13.315  -0.003  -0.000 -12.410  -0.003  -0.001   0.002
 -0.013  -0.003 -13.321  -0.012  -0.003 -12.415   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.702
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.003   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.005   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.832   0.079  -0.144  -0.837  -0.082   0.132   0.042  -0.001   0.011   0.004   0.011  -0.004  -0.019
  0.079   2.593  -0.018  -0.082  -0.619   0.014  -0.057   0.001  -0.005   0.030  -0.016  -0.001  -0.012
 -0.144  -0.018   2.484   0.132   0.014  -0.516   0.034  -0.001  -0.011  -0.004  -0.011  -0.025   0.008
 -0.837  -0.082   0.132   0.851   0.085  -0.118  -0.047  -0.002  -0.008  -0.005  -0.011   0.004   0.015
 -0.082  -0.619   0.014   0.085   0.656  -0.009   0.063   0.003   0.004  -0.026   0.013   0.001   0.011
  0.132   0.014  -0.516  -0.118  -0.009   0.559  -0.038  -0.002   0.011   0.004   0.009   0.021  -0.006
  0.042  -0.057   0.034  -0.047   0.063  -0.038   0.237   0.013  -0.010   0.007  -0.002  -0.001  -0.012
 -0.001   0.001  -0.001  -0.002   0.003  -0.002   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.011  -0.005  -0.011  -0.008   0.004   0.011  -0.010  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.004   0.030  -0.004  -0.005  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.011  -0.016  -0.011  -0.011   0.013   0.009  -0.002  -0.000   0.001  -0.001   0.011  -0.001   0.002
 -0.004  -0.001  -0.025   0.004   0.001   0.021  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.019  -0.012   0.008   0.015   0.011  -0.006  -0.012  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.007   0.003   0.000  -0.007  -0.003  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.001   0.000  -0.003  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.007  -0.003  -0.000   0.006   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.001  -0.000   0.003   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.001   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.033   0.031   6.098
    2        0.034   6.036   0.032   6.102
    3        0.035   6.038   0.033   6.105
    4        0.034   6.036   0.032   6.103
    5        0.033   6.033   0.031   6.098
    6        0.033   6.034   0.031   6.098
    7        0.034   6.036   0.032   6.102
    8        0.033   6.033   0.031   6.098
    9        0.033   6.033   0.031   6.097
   10        0.033   6.034   0.031   6.098
   11        0.034   6.035   0.032   6.100
   12        0.034   6.035   0.032   6.100
   13        0.033   6.033   0.031   6.096
   14        0.034   6.036   0.033   6.103
   15        0.033   6.035   0.032   6.100
   16        0.033   6.033   0.031   6.097
   17        0.426   0.473   0.000   0.899
   18        0.423   0.468   0.000   0.891
   19        0.423   0.468   0.000   0.891
   20        0.424   0.469   0.000   0.893
   21        0.424   0.469   0.000   0.893
   22        0.424   0.469   0.000   0.893
   23        0.424   0.469   0.000   0.893
   24        0.423   0.468   0.000   0.891
   25        0.424   0.468   0.000   0.892
   26        0.424   0.469   0.000   0.894
   27        0.424   0.470   0.000   0.894
   28        0.424   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.466   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.664   1.026   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.664   1.025   0.000   1.688
   37        0.664   1.025   0.000   1.689
   38        0.664   1.027   0.000   1.691
   39        0.664   1.027   0.000   1.691
   40        0.664   1.028   0.000   1.693
   41        0.664   1.026   0.000   1.690
   42        0.664   1.026   0.000   1.691
   43        0.664   1.027   0.000   1.691
   44        0.668   1.033   0.000   1.701
   45        0.664   1.026   0.000   1.690
   46        0.664   1.025   0.000   1.689
   47        0.664   1.025   0.000   1.689
   48        0.668   1.034   0.000   1.702
   49        0.669   1.033   0.000   1.702
   50        0.666   1.027   0.000   1.692
   51        0.665   1.025   0.000   1.690
   52        0.665   1.026   0.000   1.691
   53        0.667   1.032   0.000   1.699
   54        0.666   1.027   0.000   1.692
   55        0.666   1.027   0.000   1.693
   56        0.666   1.027   0.000   1.693
   57        0.665   1.026   0.000   1.691
   58        0.666   1.026   0.000   1.692
   59        0.666   1.028   0.000   1.694
   60        0.665   1.026   0.000   1.691
   61        0.666   1.027   0.000   1.693
   62        0.665   1.026   0.000   1.692
   63        0.666   1.027   0.000   1.692
   64        0.669   1.031   0.000   1.700
   65        0.668   1.029   0.000   1.697
   66        0.667   1.027   0.000   1.694
   67        0.667   1.026   0.000   1.693
   68        0.667   1.026   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.692
   71        0.667   1.027   0.000   1.695
   72        0.667   1.027   0.000   1.694
   73        0.667   1.027   0.000   1.694
   74        0.669   1.030   0.000   1.699
   75        0.667   1.026   0.000   1.694
   76        0.667   1.025   0.000   1.692
   77        0.667   1.026   0.000   1.694
   78        0.668   1.029   0.000   1.697
   79        0.667   1.026   0.000   1.693
   80        1.558   3.702   0.000   5.259
   81        1.557   3.697   0.000   5.254
   82        1.557   3.698   0.000   5.254
   83        1.557   3.698   0.000   5.255
   84        1.561   3.652   0.000   5.213
   85        1.557   3.698   0.000   5.255
   86        1.557   3.697   0.000   5.254
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.255
   90        1.556   3.697   0.000   5.253
   91        1.556   3.697   0.000   5.253
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.698   0.000   5.255
   95        1.557   3.698   0.000   5.255
   96        1.559   3.737   0.000   5.295
   97        1.558   3.732   0.000   5.291
   98        1.557   3.730   0.000   5.288
   99        1.557   3.728   0.000   5.286
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.730   0.000   5.287
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.731   0.000   5.288
  106        1.558   3.728   0.000   5.286
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.265
  113        1.561   3.653   0.000   5.214
  114        1.557   3.702   0.000   5.259
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.703   0.000   5.261
  118        1.557   3.703   0.000   5.261
  119        1.557   3.703   0.000   5.260
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.558   3.704   0.000   5.261
  123        1.558   3.704   0.000   5.262
  124        1.557   3.702   0.000   5.259
  125        1.557   3.703   0.000   5.261
  126        1.557   3.702   0.000   5.259
  127        1.557   3.702   0.000   5.260
  128        1.556   3.746   0.000   5.301
  129        1.555   3.743   0.000   5.299
  130        1.556   3.748   0.000   5.303
  131        1.556   3.747   0.000   5.303
  132        1.556   3.748   0.000   5.304
  133        1.556   3.748   0.000   5.303
  134        1.555   3.746   0.000   5.302
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.555   3.750   0.000   5.306
  139        1.556   3.747   0.000   5.303
  140        1.555   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.303
  142        1.556   3.753   0.000   5.309
  143        1.556   3.748   0.000   5.304
  144        1.564   3.637   0.000   5.201
  145        1.560   3.692   0.000   5.253
  146        1.559   3.688   0.000   5.247
  147        1.559   3.687   0.000   5.246
  148        1.559   3.687   0.000   5.246
  149        1.559   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.687   0.000   5.246
  154        1.559   3.688   0.000   5.247
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.688   0.000   5.247
  158        1.559   3.686   0.000   5.245
  159        1.559   3.686   0.000   5.245
  160        1.562   3.725   0.000   5.287
  161        1.561   3.723   0.000   5.284
  162        1.561   3.724   0.000   5.286
  163        1.561   3.723   0.000   5.284
  164        1.561   3.725   0.000   5.286
  165        1.561   3.724   0.000   5.286
  166        1.561   3.725   0.000   5.286
  167        1.561   3.725   0.000   5.286
  168        1.561   3.725   0.000   5.286
  169        1.561   3.724   0.000   5.285
  170        1.561   3.725   0.000   5.287
  171        1.561   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.725   0.000   5.286
  174        1.561   3.725   0.000   5.286
  175        1.561   3.725   0.000   5.286
  176        1.559   3.695   0.000   5.254
  177        1.559   3.695   0.000   5.254
  178        1.564   3.641   0.000   5.205
  179        1.560   3.694   0.000   5.254
  180        1.560   3.694   0.000   5.254
  181        1.559   3.694   0.000   5.253
  182        1.560   3.694   0.000   5.253
  183        1.560   3.694   0.000   5.253
  184        1.559   3.694   0.000   5.253
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.254
  187        1.559   3.694   0.000   5.254
  188        1.559   3.693   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.694   0.000   5.254
  191        1.559   3.694   0.000   5.254
  192        1.559   3.733   0.000   5.293
  193        1.559   3.733   0.000   5.292
  194        1.559   3.731   0.000   5.291
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.293
  198        1.559   3.734   0.000   5.293
  199        1.560   3.734   0.000   5.294
  200        1.560   3.735   0.000   5.295
  201        1.559   3.736   0.000   5.295
  202        1.559   3.733   0.000   5.293
  203        1.560   3.734   0.000   5.293
  204        1.559   3.733   0.000   5.293
  205        1.561   3.739   0.000   5.300
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.293
  208        0.442   0.677   5.761   6.880
--------------------------------------------------
tot        238.785 628.846   6.269 873.899



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000  -0.000
   21        0.000  -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        0.003   0.005   0.000   0.008
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.006
   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        0.002   0.005   0.000   0.007
   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        0.009   0.102   0.000   0.111
   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   0.002   0.000   0.003
   97        0.000   0.002   0.000   0.002
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   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   0.003   0.000   0.003
  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        0.009   0.105   0.000   0.114
  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   0.002   0.000   0.002
  143        0.000   0.000   0.000   0.000
  144        0.008   0.119   0.000   0.127
  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   0.002   0.000   0.003
  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   0.002   0.000   0.003
  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        0.009   0.122   0.000   0.132
  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   0.001   0.000   0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   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   0.001   0.000   0.001
  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   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.008   0.068   4.205   4.281
--------------------------------------------------
tot          0.056   0.555   4.204   4.815

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    153.7969: real time    154.6310
    FORNL :  cpu time      0.7186: real time      0.7221
    STRESS:  cpu time      2.1303: real time      2.1407
    FORCOR:  cpu time      0.2050: real time      0.2059
    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  -14540.44230-13325.30027-14546.34272   334.92340  -208.30572   905.05403
  Hartree  8687.75806  9767.73668  8659.48657   206.50892  -165.70631   715.22525
  E(xc)   -3263.48573 -3259.43889 -3262.43082    -1.09344    -0.06535     0.20876
  Local   -9988.49173-12266.26083 -9932.47839  -539.23445   380.45777 -1617.49817
  n-local  -528.31770  -580.82850  -546.99127    14.69026     0.23522    -1.71806
  augment   651.40916   658.89401   653.81684    -3.45094    -0.10912    -0.63973
  Kinetic 19626.23512 19644.08833 19630.03594    -8.58941     4.82338    -1.34956
  Fock    -3086.76383 -3084.13171 -3087.28457    -0.65260    -0.88079     0.42721
  -------------------------------------------------------------------------------------
  Total     -44.87856   -48.02081   -34.96804     3.10173    10.44907    -0.29027
  in kB     -23.72464   -25.38576   -18.48553     1.63970     5.52380    -0.15345
  external pressure =      -22.53 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
 -----------------------------------------------------------------------------------------------
   0.375E+01 -.246E+02 0.290E+02   -.407E+01 0.242E+02 -.285E+02   0.237E+00 0.289E+00 -.353E+00
   0.179E+01 -.724E+01 0.183E+02   -.213E+01 0.692E+01 -.179E+02   0.245E+00 0.233E+00 -.303E+00
   -.102E+02 0.188E+02 0.336E+02   0.988E+01 -.189E+02 -.331E+02   0.271E+00 0.132E+00 -.434E+00
   0.374E+01 -.789E+01 0.285E+02   -.401E+01 0.757E+01 -.280E+02   0.199E+00 0.239E+00 -.375E+00
   0.555E+01 -.658E+01 0.299E+02   -.581E+01 0.634E+01 -.293E+02   0.193E+00 0.180E+00 -.404E+00
   0.598E+01 -.459E+01 0.236E+02   -.627E+01 0.431E+01 -.231E+02   0.212E+00 0.205E+00 -.367E+00
   0.800E+01 -.287E+01 0.271E+02   -.836E+01 0.259E+01 -.267E+02   0.264E+00 0.200E+00 -.364E+00
   0.547E+01 -.579E+01 0.271E+02   -.578E+01 0.550E+01 -.266E+02   0.232E+00 0.210E+00 -.374E+00
   -.201E+00 0.250E+01 -.241E+02   0.468E+00 -.221E+01 0.235E+02   -.196E+00 -.218E+00 0.397E+00
   -.513E+00 0.733E+01 -.283E+02   0.784E+00 -.708E+01 0.278E+02   -.197E+00 -.188E+00 0.381E+00
   -.522E+01 0.110E+02 -.230E+02   0.547E+01 -.108E+02 0.225E+02   -.182E+00 -.190E+00 0.399E+00
   -.267E+01 0.638E+01 -.273E+02   0.299E+01 -.608E+01 0.268E+02   -.235E+00 -.221E+00 0.394E+00
   -.866E+01 0.148E+01 -.227E+02   0.898E+01 -.119E+01 0.222E+02   -.240E+00 -.217E+00 0.362E+00
   -.157E+02 0.119E+02 -.547E+02   0.159E+02 -.116E+02 0.540E+02   -.150E+00 -.233E+00 0.498E+00
   -.332E+01 0.852E+01 -.268E+02   0.365E+01 -.821E+01 0.263E+02   -.245E+00 -.229E+00 0.383E+00
   -.623E+01 0.223E+01 -.274E+02   0.649E+01 -.197E+01 0.269E+02   -.196E+00 -.194E+00 0.373E+00
   -.144E+02 -.360E+01 -.562E+01   0.135E+02 0.337E+01 0.486E+01   0.966E+00 0.260E+00 0.779E+00
   -.124E+02 -.701E+01 -.602E+01   0.116E+02 0.633E+01 0.518E+01   0.770E+00 0.745E+00 0.867E+00
   -.121E+02 -.752E+01 -.626E+01   0.114E+02 0.680E+01 0.548E+01   0.783E+00 0.781E+00 0.804E+00
   -.106E+02 -.815E+01 -.479E+01   0.101E+02 0.744E+01 0.410E+01   0.443E+00 0.759E+00 0.704E+00
   -.116E+02 -.684E+01 -.729E+01   0.108E+02 0.622E+01 0.642E+01   0.786E+00 0.669E+00 0.903E+00
   -.116E+02 -.598E+01 -.510E+01   0.108E+02 0.532E+01 0.434E+01   0.794E+00 0.712E+00 0.782E+00
   -.121E+02 -.680E+01 -.540E+01   0.113E+02 0.616E+01 0.465E+01   0.824E+00 0.697E+00 0.775E+00
   0.125E+02 0.773E+01 0.636E+01   -.118E+02 -.705E+01 -.553E+01   -.768E+00 -.730E+00 -.861E+00
   0.129E+02 0.532E+01 0.563E+01   -.122E+02 -.471E+01 -.486E+01   -.775E+00 -.660E+00 -.804E+00
   0.142E+02 0.632E+01 0.910E+01   -.136E+02 -.569E+01 -.854E+01   -.710E+00 -.679E+00 -.583E+00
   0.131E+02 0.858E+01 0.498E+01   -.123E+02 -.793E+01 -.419E+01   -.804E+00 -.705E+00 -.813E+00
   0.119E+02 0.730E+01 0.475E+01   -.111E+02 -.660E+01 -.404E+01   -.868E+00 -.766E+00 -.732E+00
   0.101E+02 0.159E+01 0.260E+01   -.932E+01 -.973E+00 -.179E+01   -.795E+00 -.667E+00 -.839E+00
   0.124E+02 0.702E+01 0.710E+01   -.115E+02 -.633E+01 -.636E+01   -.916E+00 -.764E+00 -.767E+00
   0.113E+02 0.911E+01 0.304E+01   -.105E+02 -.856E+01 -.232E+01   -.860E+00 -.601E+00 -.758E+00
   -.190E+02 -.137E+02 -.184E+02   0.212E+02 0.138E+02 0.180E+02   -.209E+01 -.107E+00 0.422E+00
   -.171E+02 -.181E+02 -.213E+02   0.192E+02 0.185E+02 0.208E+02   -.209E+01 -.320E+00 0.543E+00
   -.225E+02 -.119E+02 -.117E+02   0.247E+02 0.120E+02 0.112E+02   -.206E+01 -.113E+00 0.531E+00
   -.190E+02 -.591E+01 -.228E+02   0.212E+02 0.605E+01 0.223E+02   -.220E+01 -.120E+00 0.543E+00
   -.190E+02 -.109E+02 -.183E+02   0.211E+02 0.111E+02 0.177E+02   -.203E+01 -.237E+00 0.644E+00
   -.186E+02 -.141E+02 -.176E+02   0.208E+02 0.145E+02 0.171E+02   -.216E+01 -.281E+00 0.504E+00
   -.177E+02 -.123E+02 -.160E+02   0.198E+02 0.126E+02 0.154E+02   -.210E+01 -.339E+00 0.575E+00
   -.179E+02 -.105E+02 -.183E+02   0.201E+02 0.108E+02 0.178E+02   -.209E+01 -.268E+00 0.510E+00
   0.263E+02 0.108E+02 0.189E+02   -.288E+02 -.111E+02 -.184E+02   0.252E+01 0.262E+00 -.533E+00
   0.206E+02 0.122E+02 0.188E+02   -.227E+02 -.125E+02 -.181E+02   0.203E+01 0.245E+00 -.722E+00
   0.190E+02 0.144E+02 0.186E+02   -.212E+02 -.145E+02 -.180E+02   0.208E+01 0.158E+00 -.554E+00
   0.193E+02 0.123E+02 0.182E+02   -.214E+02 -.126E+02 -.178E+02   0.203E+01 0.336E+00 -.452E+00
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   0.108E+03 -.408E+02 0.562E+01   -.128E+03 0.474E+02 -.889E+01   0.163E+02 -.531E+01 0.264E+01
   0.106E+03 -.468E+02 0.500E+01   -.126E+03 0.533E+02 -.857E+01   0.162E+02 -.534E+01 0.287E+01
   -.681E+02 -.578E+02 0.739E+02   0.822E+02 0.640E+02 -.875E+02   -.114E+02 -.503E+01 0.110E+02
   -.730E+02 -.483E+02 0.730E+02   0.869E+02 0.549E+02 -.866E+02   -.112E+02 -.530E+01 0.110E+02
   -.715E+02 -.340E+02 0.712E+02   0.852E+02 0.411E+02 -.848E+02   -.111E+02 -.574E+01 0.110E+02
   -.752E+02 -.484E+02 0.796E+02   0.889E+02 0.552E+02 -.930E+02   -.111E+02 -.547E+01 0.109E+02
   -.762E+02 -.523E+02 0.740E+02   0.898E+02 0.587E+02 -.873E+02   -.110E+02 -.517E+01 0.108E+02
   -.750E+02 -.465E+02 0.743E+02   0.889E+02 0.531E+02 -.879E+02   -.113E+02 -.532E+01 0.111E+02
   -.734E+02 -.445E+02 0.732E+02   0.874E+02 0.510E+02 -.866E+02   -.113E+02 -.527E+01 0.108E+02
   -.733E+02 -.486E+02 0.764E+02   0.872E+02 0.553E+02 -.899E+02   -.112E+02 -.544E+01 0.109E+02
   0.764E+02 0.457E+02 -.733E+02   -.904E+02 -.522E+02 0.870E+02   0.113E+02 0.522E+01 -.111E+02
   0.879E+02 0.478E+02 -.762E+02   -.102E+03 -.544E+02 0.887E+02   0.111E+02 0.537E+01 -.101E+02
   0.735E+02 0.512E+02 -.722E+02   -.874E+02 -.579E+02 0.857E+02   0.113E+02 0.542E+01 -.109E+02
   0.731E+02 0.501E+02 -.747E+02   -.869E+02 -.570E+02 0.883E+02   0.111E+02 0.559E+01 -.110E+02
   0.732E+02 0.466E+02 -.753E+02   -.871E+02 -.532E+02 0.888E+02   0.112E+02 0.535E+01 -.109E+02
   0.617E+02 0.439E+02 -.810E+02   -.762E+02 -.501E+02 0.946E+02   0.117E+02 0.503E+01 -.110E+02
   0.741E+02 0.484E+02 -.740E+02   -.880E+02 -.549E+02 0.875E+02   0.112E+02 0.526E+01 -.109E+02
   0.742E+02 0.475E+02 -.756E+02   -.881E+02 -.542E+02 0.892E+02   0.112E+02 0.538E+01 -.110E+02
   -.282E+02 -.227E+02 -.114E+02   0.277E+02 0.219E+02 0.108E+02   0.541E+00 0.787E+00 0.661E+00
 -----------------------------------------------------------------------------------------------
   0.121E+00 -.186E+01 0.322E+01   -.689E-12 0.888E-13 0.272E-12   -.208E+00 0.153E+01 -.290E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59793      2.65540      4.96930        -0.000872      0.000553     -0.001433
      1.61407     -1.00649     11.87248         0.000442      0.001133      0.000686
      1.80956     10.15955      4.97193         0.001192      0.001670     -0.001399
     -0.17889      6.50732     11.86867        -0.001043      0.000905     -0.001029
     10.93027      2.64478      4.97972        -0.001651      0.001650     -0.000192
      8.94849     -1.00404     11.85535        -0.001540      0.000328     -0.000531
      9.13363     10.14793      4.98685        -0.001711     -0.001843      0.000843
      7.14084      6.51387     11.84243        -0.001148      0.000200      0.000985
     -0.06191      1.22942      1.89157         0.001801     -0.000209     -0.000782
     -2.03906     -2.43988      8.79195         0.003265     -0.002267     -0.000547
     -1.87442      8.72788      1.89144         0.002255     -0.000101      0.000501
     -3.84937      5.09178      8.78342         0.000093      0.001040      0.001003
      7.26054      1.22249      1.91179         0.000258     -0.002267     -0.000266
      5.29156     -2.42094      8.77988         0.000519     -0.000534      0.001195
      5.46694      8.74003      1.89715         0.000949      0.000244      0.000242
      3.46923      5.08484      8.78447         0.000201     -0.001021      0.000881
      1.86455     -5.25129     12.33776        -0.000766      0.002732     -0.006418
      2.03422      5.94557      5.46964        -0.001096      0.001223     -0.008460
      0.05535      2.29487     12.33859         0.001782      0.001417     -0.002172
     11.19333     -1.59460      5.45844         0.006484     -0.011685     -0.004381
      9.17670     -5.23526     12.33576         0.011439     -0.008227     -0.001862
      9.36193      5.93517      5.46085         0.000259     -0.004657     -0.004111
      7.38111      2.28300     12.34232         0.003623     -0.000561     -0.001341
     -0.29926      5.45002      1.41991         0.008528      0.002466      0.007068
     -2.27995      1.81211      8.29645         0.005393      0.007748     -0.004165
     -2.11727     12.96145      1.40486        -0.002344      0.002325     -0.003572
     -4.09251      9.29669      8.30122         0.000825      0.005460      0.003244
      7.02033      5.44495      1.42637        -0.001328     -0.002586      0.002848
      5.03916      1.78529      8.30524        -0.001750      0.004606      0.000057
      5.22838     12.96365      1.41715        -0.003370     -0.009714      0.000361
      3.23135      9.33194      8.28716        -0.008585     -0.000477     -0.010607
      3.83012      5.40560      1.16519        -0.013539      0.012835      0.009760
      1.83689      1.75889      8.06687         0.008202      0.008328      0.003237
      2.02598     12.90887      1.17644         0.032695      0.016466      0.000291
      0.03042      9.29019      8.02871        -0.009350      0.020325      0.013606
     11.15621      5.39125      1.17436         0.025135      0.026214      0.010175
      9.18533      1.74491      8.06143        -0.011294      0.021408      0.014010
      9.34907     12.91587      1.16332         0.015893     -0.009939     -0.006156
      7.36556      9.24819      8.06408         0.019942      0.026427     -0.017012
     -0.27584     -1.52118      5.71650         0.016934     -0.019162     -0.000192
     -2.27873     -5.16743     12.56364         0.001218     -0.006516      0.012773
     -2.09705      5.98429      5.70727        -0.000511     -0.029973     -0.004286
     -4.07448      2.34032     12.58265        -0.000381      0.011330      0.017291
      7.11151     -1.53863      5.71604        -0.013266     -0.002995     -0.002550
      5.05105     -5.18495     12.59015        -0.004854     -0.006907     -0.014162
      5.22668      5.98813      5.71446         0.010689     -0.025485     -0.008527
      3.24861      2.34328     12.58296         0.001996     -0.004381      0.024423
      3.77659      2.43333      1.04484        -0.002852      0.006459      0.001378
      1.75145     -1.21620      8.02808         0.045698     -0.011336      0.007066
      1.97498      9.93024      1.07509         0.006133     -0.009675      0.001342
     -0.02118      6.30195      7.95611         0.005829      0.015607      0.008207
     11.10412      2.40648      1.07856         0.018994     -0.010556     -0.031768
      9.17289     -1.23781      7.96900        -0.012380      0.005855      0.010306
      9.30036      9.92970      1.07469        -0.008408     -0.005244     -0.006480
      7.31502      6.27076      7.95616         0.016008     -0.025073     -0.000519
     -0.23090      1.45956      5.80792         0.030568      0.017401     -0.013572
     -2.22281     -2.18700     12.67671        -0.000571     -0.026367      0.001220
     -2.06138      8.96382      5.79527         0.000434      0.011066      0.012333
     -4.02578      5.31740     12.68459        -0.017913      0.005109      0.002025
      7.08919      1.44709      5.81701         0.003056     -0.006215     -0.011666
      5.10113     -2.20135     12.69102        -0.019118      0.012957     -0.005942
      5.29018      8.97300      5.80497        -0.005068      0.013492     -0.009645
      3.29644      5.32792     12.67422        -0.004568      0.012421     -0.005424
      3.62469     -0.17954      2.70028        -0.020331     -0.011307     -0.005227
      1.63223     -3.84985      9.62958        -0.000268     -0.013908     -0.001236
      1.83170      7.32039      2.74344         0.003242      0.014825     -0.018598
     -0.15342      3.69462      9.62215         0.011620     -0.001135      0.009280
     10.95778     -0.20390      2.74400        -0.027724     -0.013777     -0.031135
      8.97545     -3.85129      9.62347         0.009505     -0.025997      0.001646
      9.15644      7.31681      2.74274        -0.006537     -0.002828      0.007939
      7.17323      3.65839      9.62487        -0.000129     -0.009855      0.010380
     -0.09200      4.06826      4.13969        -0.008704      0.012104     -0.012442
     -2.07607      0.42436     11.01140        -0.007769      0.004444      0.016542
     -1.92580     11.55292      4.11759         0.017167     -0.008963     -0.005007
     -3.87974      7.92821     11.01775        -0.004197      0.002439     -0.035254
      7.22442      4.06194      4.14683        -0.003273      0.012285     -0.000079
      5.24824      0.41160     11.02502         0.020758     -0.013663     -0.008221
      5.48962     11.57499      4.12541        -0.019669     -0.028850     -0.014245
      3.44510      7.93771     11.00613         0.014845      0.016565      0.002087
     -1.79477     -1.97848      5.84348        -0.005369      0.000902     -0.000510
     -3.80198     -5.61854     12.70528        -0.004561      0.001624     -0.003423
     -3.62303      5.53971      5.84261         0.013712      0.000967      0.000312
     -5.60049      1.89770     12.72078        -0.003692     -0.002595     -0.002578
      5.61146     -2.05397      5.87506         0.020331      0.003602     -0.002971
      3.52856     -5.64115     12.72770         0.007479      0.000645     -0.001564
      3.69956      5.54883      5.85569        -0.003688      0.000783     -0.001069
      1.72197      1.90020     12.71882         0.017599      0.002241     -0.004333
      5.35710      5.84688      1.03382         0.001654      0.001236      0.000367
      3.37068      2.17207      7.93057        -0.001975      0.000244      0.000187
      3.55569     13.34473      1.04611        -0.031942     -0.004810      0.002979
      1.56237      9.71537      7.89498         0.015619     -0.000507      0.003213
     12.68291      5.83773      1.04008        -0.036482     -0.006884     -0.001837
     10.70461      2.20890      7.91181        -0.001893     -0.001845      0.003053
     10.87250     13.36552      1.01772        -0.008722     -0.000708      0.001890
      8.89157      9.69211      7.92809        -0.021519     -0.003868     -0.000186
      3.90136      1.37431      2.26271        -0.000039      0.002423      0.003426
      1.82710     -2.25925      9.26742         0.000366      0.022672     -0.011334
      2.09807      8.88499      2.31245        -0.000099      0.006246     -0.005811
      0.09603      5.26699      9.20529         0.000295      0.009571      0.000135
     11.22285      1.36367      2.31917        -0.000255     -0.010636      0.007879
      9.27928     -2.29014      9.20198         0.004228      0.009933     -0.005028
      9.41669      8.88318      2.31226         0.004630     -0.005309      0.007345
      7.44306      5.22007      9.18915         0.003444      0.037899     -0.020512
     -0.34688      2.50108      4.56620        -0.002989     -0.017907      0.009773
     -2.34438     -1.14038     11.44108         0.000301      0.019110     -0.015369
     -2.22523      9.99537      4.54835        -0.001223      0.002610     -0.002252
     -4.16002      6.36857     11.45400        -0.003675     -0.006481      0.003720
      6.96654      2.49601      4.58042         0.001028     -0.007237      0.003028
      4.97617     -1.15187     11.45679        -0.001433     -0.001893      0.004113
      5.19394     10.01625      4.56164         0.002758      0.000547      0.002858
      3.17970      6.37047     11.43137        -0.006545     -0.025746      0.016288
      5.03915      2.35747      0.09230         0.002145     -0.001594      0.003196
      3.05437     -1.31954      7.12746        -0.023917      0.001153      0.018097
      3.23445      9.85873      0.11177        -0.006783      0.000879      0.006433
      1.24001      6.21656      6.99646        -0.002139      0.001172      0.004384
     12.36210      2.31964      0.11339        -0.024416      0.006534      0.025245
     10.42319     -1.32850      6.99787         0.008953     -0.003565     -0.005215
     10.55947      9.84382      0.11372         0.008502     -0.002816     -0.003387
      8.57042      6.19930      6.98844        -0.020210     -0.002042      0.022671
     -1.49137      1.54471      6.76654        -0.022340      0.005495      0.017518
     -3.47614     -2.11078     13.64732        -0.000295      0.001193     -0.002302
     -3.31167      9.03036      6.76912         0.005829     -0.001566     -0.007330
     -5.28724      5.37993     13.64348         0.002912      0.000987     -0.006518
      5.82609      1.51822      6.77434        -0.005142     -0.000877      0.001084
      3.84731     -2.12356     13.65957         0.003468     -0.000666     -0.002827
      4.02487      9.06723      6.75783        -0.005133     -0.001067      0.006050
      2.03647      5.41292     13.63516         0.002647     -0.001978     -0.005415
      4.85723     -1.07455      2.12103        -0.000387      0.002807     -0.000662
      2.87510     -4.67243      8.96385         0.003077     -0.004663     -0.004780
      3.05753      6.45060      2.11365         0.013754     -0.014867     -0.014194
      1.08289      2.84464      8.98471        -0.005590      0.006385      0.005350
     12.18237     -1.07466      2.11342        -0.010512      0.011175      0.015304
     10.19506     -4.74365      9.01249        -0.012687      0.007400      0.007217
     10.38269      6.44286      2.11707         0.005071     -0.008886     -0.006351
      8.40313      2.78079      9.01283         0.019686     -0.022929     -0.018287
     -1.32436      4.93264      4.76462        -0.015364      0.015693      0.009989
     -3.30638      1.29229     11.63575         0.017141     -0.013627     -0.014702
     -3.09616     12.46925      4.77684        -0.013676      0.021593      0.010738
     -5.10218      8.82091     11.62279        -0.002607      0.003039      0.003564
      5.99553      4.93370      4.77087        -0.007220      0.007502      0.006275
      4.02374      1.29291     11.64148        -0.014386      0.010690      0.007302
      4.30055     12.48750      4.75203        -0.009166      0.008367      0.008835
      2.22326      8.80891     11.64070        -0.000306      0.003607      0.001697
      3.69115     -0.16124      4.30145        -0.000907      0.005265     -0.004358
      1.74154     -3.92474     11.22118        -0.001396     -0.002562      0.009421
      1.92123      7.27349      4.34080         0.000811     -0.003812      0.024228
     -0.06346      3.63152     11.21994        -0.002328      0.005039     -0.008522
     11.04715     -0.25985      4.34139         0.002361      0.002560      0.007916
      9.04423     -3.89760     11.22269        -0.004457      0.008260     -0.006065
      9.24591      7.26949      4.34097        -0.002401      0.004943     -0.009058
      7.25339      3.61710     11.22324        -0.003049     -0.001561      0.003932
     -0.17676      4.11666      2.54099         0.003859     -0.001278      0.001838
     -2.16004      0.47624      9.41402         0.003021     -0.001520     -0.006157
     -2.02669     11.62400      2.52322         0.001030     -0.003341      0.005662
     -3.95931      7.96233      9.41815         0.000060     -0.010231      0.039212
      7.13291      4.11036      2.54835         0.001999     -0.002383     -0.000558
      5.16731      0.45407      9.42662        -0.000296     -0.000054      0.001586
      5.38840     11.62313      2.52765         0.002459     -0.000331     -0.001766
      3.35192      7.99735      9.40879        -0.000510     -0.004461      0.006247
      3.66914      3.89702      1.74611         0.002594     -0.005785     -0.002324
      1.63431      0.26764      8.68543        -0.001889      0.001240     -0.000223
      1.86297     11.40184      1.76233        -0.000092     -0.009613     -0.002863
     -0.13923      7.78434      8.62049         0.000132     -0.020796     -0.001970
     11.00108      3.88167      1.75820        -0.001463      0.000057      0.002336
      9.06671      0.23531      8.65297         0.003481     -0.024533     -0.004582
      9.19845     11.40677      1.74924         0.001624      0.009429      0.001526
      7.20844      7.73948      8.64817        -0.002127     -0.019193      0.003524
     -0.12207     -0.01470      5.12742        -0.002155      0.008875     -0.001560
     -2.12476     -3.65686     11.98146         0.001887      0.027414      0.002868
     -1.93778      7.49021      5.11757         0.000216      0.007278     -0.003123
     -3.90931      3.84787     11.99578        -0.001716     -0.005489      0.000972
      7.20276     -0.02420      5.13051         0.004384     -0.003559      0.003327
      5.20204     -3.67452     12.00730         0.001040     -0.011236      0.000929
      5.38779      7.49571      5.12853        -0.000276      0.006351     -0.004473
      3.40386      3.85207     11.99680        -0.000111     -0.002623     -0.002950
      1.31238      4.53875      4.73201         0.011310      0.007190      0.006916
     -0.66998      0.88923     11.60398        -0.003535     -0.003014     -0.003741
     -0.48614     11.95603      4.68222        -0.006350     -0.003282      0.001793
     -2.46899      8.37741     11.61255         0.004214      0.000052      0.003220
      8.63466      4.52902      4.72805         0.001202     -0.002625     -0.000143
      6.65904      0.87237     11.61170        -0.008388     -0.004060     -0.003273
      6.90462     12.01858      4.71380         0.027247      0.018021      0.014025
      4.85680      8.39601     11.59288        -0.017386     -0.007883     -0.006082
      2.21979     -0.66437      2.12137         0.019668      0.009574      0.010738
      0.23354     -4.33539      9.03694        -0.000666      0.002937     -0.001297
      0.42186      6.85672      2.15845        -0.013319     -0.007019     -0.007456
     -1.55716      3.21960      9.03227        -0.006648     -0.003541     -0.004323
      9.54690     -0.66393      2.15503         0.033330      0.015895      0.016198
      7.56547     -4.29810      9.02142         0.006090      0.003971      0.006002
      7.74560      6.85131      2.16091         0.006956      0.003381      0.003553
      5.76636      3.19442      9.03388        -0.011442     -0.008172     -0.009082
      1.16697      1.76401      6.58199        -0.014842     -0.000096     -0.013487
     -0.82058     -1.87855     13.44238         0.002287      0.002173      0.001261
     -0.66103      9.30345      6.55187        -0.012988     -0.002804     -0.017238
     -2.62782      5.63125     13.45576         0.001660      0.003632      0.003716
      8.48748      1.75477      6.58887         0.007575     -0.000217      0.002646
      6.50444     -1.89266     13.45343         0.003788      0.000397      0.002178
      6.68527      9.27174      6.58406         0.008532     -0.001182      0.015266
      4.69349      5.63731     13.44453        -0.004490      0.000559     -0.000450
      2.37493      2.12445      0.28320        -0.004309     -0.001282     -0.004518
      0.38909     -1.53144      7.20316        -0.019920     -0.001071     -0.019257
      0.57689      9.61977      0.30453         0.001548      0.000792     -0.004026
     -1.41529      5.97156      7.18650        -0.007472      0.000010     -0.011747
      9.70389      2.09799      0.31067         0.010059      0.003947      0.013061
      7.78079     -1.53727      7.19613         0.001320     -0.005546     -0.003498
      7.89977      9.62502      0.30528        -0.006669     -0.000158     -0.023477
      5.91270      5.96405      7.19194         0.003710      0.001468      0.003923
      3.85243     -1.57987      5.47809        -0.002102     -0.001562     -0.001763
 -----------------------------------------------------------------------------------
    total drift:                               -0.010876     -0.083632     -0.061624


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2096.75187975 eV

  energy  without entropy=    -2096.75187975  energy(sigma->0) =    -2096.75187975

 d Force =-0.2091246E-03[-0.910E-03, 0.492E-03]  d Energy =-0.2138336E-03 0.471E-05
 d Force = 0.1460288E+00[ 0.143E+00, 0.149E+00]  d Ewald  = 0.1460280E+00 0.743E-06


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


    POTLOK:  cpu time      2.9190: real time      2.9298


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.317E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2543
 eigenvalue spectrum of G is  0.2543


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


    WAVPRE:  cpu time      0.0959: real time      0.1013
    FEWALD:  cpu time      0.0131: real time      0.0131
    ORTHCH:  cpu time      0.6455: real time      0.6502
    POTLOK:  cpu time      2.9187: real time      2.9309
    EDDIAG:  cpu time     83.3120: real time     83.7426
    CHARGE:  cpu time      0.2656: real time      0.2668
 writing wavefunctions
     LOOP+:  cpu time   2128.6377: real time   2148.8763


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




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


    POTLOK:  cpu time      4.5197: real time      4.5443
    SETDIJ:  cpu time      3.1333: real time      3.1486
    TRIAL :  cpu time     86.5072: real time     86.9537
    CORREC:  cpu time     86.6696: real time     87.1049
    CHARGE:  cpu time      0.2534: real time      0.2545
    --------------------------------------------
      LOOP:  cpu time    181.0991: real time    182.0222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3913311E-02  (-0.3536750E-02)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0820482 magnetization       3.6258385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.29220315
  -Hartree energ DENC   =    -27115.05337176
  -exchange      EXHF   =      4805.13696455
  -V(xc)+E(xc)   XCENC  =      1969.56252598
  PAW double counting   =    318960.26640548  -318082.96638990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.17961631
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.74796600 eV

  energy without entropy =    -2096.74796600  energy(sigma->0) =    -2096.74796600
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2291: real time      0.2302
    SETDIJ:  cpu time      2.6894: real time      2.6993
    TRIAL :  cpu time     89.0340: real time     89.5135
    CORREC:  cpu time     94.6908: real time     95.8878
    CHARGE:  cpu time      0.2500: real time      0.2512
    --------------------------------------------
      LOOP:  cpu time    186.8948: real time    188.5845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3536344E-02  (-0.5995309E-03)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0817093 magnetization       3.6258386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.29220315
  -Hartree energ DENC   =    -27115.14257310
  -exchange      EXHF   =      4805.14149152
  -V(xc)+E(xc)   XCENC  =      1969.56507468
  PAW double counting   =    318967.86783098  -318090.57273057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.09611180
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75150235 eV

  energy without entropy =    -2096.75150235  energy(sigma->0) =    -2096.75150235
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2286: real time      0.2297
    SETDIJ:  cpu time      2.6824: real time      2.6922
    TRIAL :  cpu time     85.6354: real time     86.0859
    CORREC:  cpu time     86.5544: real time     86.9802
    CHARGE:  cpu time      0.2499: real time      0.2510
    --------------------------------------------
      LOOP:  cpu time    175.3520: real time    176.2517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5995307E-03  (-0.1094982E-03)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0818111 magnetization       3.6257930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.29220315
  -Hartree energ DENC   =    -27115.11357893
  -exchange      EXHF   =      4805.13882024
  -V(xc)+E(xc)   XCENC  =      1969.56335278
  PAW double counting   =    318969.20772164  -318091.90851866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.12541490
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75210188 eV

  energy without entropy =    -2096.75210188  energy(sigma->0) =    -2096.75210188
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2297: real time      0.2307
    SETDIJ:  cpu time      2.6891: real time      2.6976
    TRIAL :  cpu time     85.5935: real time     85.9880
    CORREC:  cpu time     87.0795: real time     87.5079
    CHARGE:  cpu time      0.2588: real time      0.2599
    --------------------------------------------
      LOOP:  cpu time    175.8519: real time    176.6963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1095064E-03  (-0.2314102E-04)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0818753 magnetization       3.6257271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.29220315
  -Hartree energ DENC   =    -27115.12552473
  -exchange      EXHF   =      4805.13950976
  -V(xc)+E(xc)   XCENC  =      1969.56352713
  PAW double counting   =    318969.28865573  -318091.99010328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.11379194
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75221139 eV

  energy without entropy =    -2096.75221139  energy(sigma->0) =    -2096.75221139
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2267: real time      0.2277
    SETDIJ:  cpu time      2.6879: real time      2.6982
    TRIAL :  cpu time     85.5817: real time     85.9998
    CORREC:  cpu time     86.8377: real time     87.2724
    CHARGE:  cpu time      0.2509: real time      0.2520
    --------------------------------------------
      LOOP:  cpu time    175.5860: real time    176.4522

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2313997E-04  (-0.7509108E-05)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0818984 magnetization       3.6256932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.29220315
  -Hartree energ DENC   =    -27115.13422937
  -exchange      EXHF   =      4805.14037905
  -V(xc)+E(xc)   XCENC  =      1969.56383108
  PAW double counting   =    318970.97853133  -318093.67962613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.10663644
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75223453 eV

  energy without entropy =    -2096.75223453  energy(sigma->0) =    -2096.75223453
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2268: real time      0.2278
    SETDIJ:  cpu time      2.6908: real time      2.7009
    TRIAL :  cpu time     86.9059: real time     87.6586
    CORREC:  cpu time     86.5396: real time     86.9654
    CHARGE:  cpu time      0.2529: real time      0.2541
    --------------------------------------------
      LOOP:  cpu time    176.6175: real time    177.8192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7502382E-05  (-0.2671721E-05)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0819139 magnetization       3.6256860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.29220315
  -Hartree energ DENC   =    -27115.13330363
  -exchange      EXHF   =      4805.14042888
  -V(xc)+E(xc)   XCENC  =      1969.56377784
  PAW double counting   =    318972.72407472  -318095.42476502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.10797076
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75224203 eV

  energy without entropy =    -2096.75224203  energy(sigma->0) =    -2096.75224203
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2256: real time      0.2267
    SETDIJ:  cpu time      2.6874: real time      2.6974
    TRIAL :  cpu time     85.6801: real time     86.1074
    CORREC:  cpu time     86.5938: real time     87.0208
    CHARGE:  cpu time      0.2517: real time      0.2529
    --------------------------------------------
      LOOP:  cpu time    175.4400: real time    176.3175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2668741E-05  (-0.1127438E-05)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0819241 magnetization       3.6256812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.29220315
  -Hartree energ DENC   =    -27115.13204013
  -exchange      EXHF   =      4805.14028893
  -V(xc)+E(xc)   XCENC  =      1969.56367439
  PAW double counting   =    318973.57211249  -318096.27280842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.10898790
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75224470 eV

  energy without entropy =    -2096.75224470  energy(sigma->0) =    -2096.75224470
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2239: real time      0.2248
    SETDIJ:  cpu time      2.6885: real time      2.6967
    TRIAL :  cpu time     86.5519: real time     86.9545
    CORREC:  cpu time     86.4709: real time     86.8894
    CHARGE:  cpu time      0.2534: real time      0.2545
    --------------------------------------------
      LOOP:  cpu time    176.2009: real time    177.0336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1126280E-05  (-0.5103645E-06)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0819273 magnetization       3.6256715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.29220315
  -Hartree energ DENC   =    -27115.13265639
  -exchange      EXHF   =      4805.14027514
  -V(xc)+E(xc)   XCENC  =      1969.56364717
  PAW double counting   =    318973.58779098  -318096.28849853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.10832014
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75224582 eV

  energy without entropy =    -2096.75224582  energy(sigma->0) =    -2096.75224582
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2265: real time      0.2276
    SETDIJ:  cpu time      2.9587: real time      2.9703
    TRIAL :  cpu time     89.6629: real time     90.2684
    CORREC:  cpu time     86.8256: real time     87.2576
    EDDIAG:  cpu time     83.2779: real time     83.6933
    CHARGE:  cpu time      0.2920: real time      0.2933
    --------------------------------------------
      LOOP:  cpu time    263.2458: real time    264.7243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5093507E-06  (-0.2171644E-06)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0819300 magnetization       3.6256648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.29220315
  -Hartree energ DENC   =    -27115.13293916
  -exchange      EXHF   =      4805.14021439
  -V(xc)+E(xc)   XCENC  =      1969.56362601
  PAW double counting   =    318973.22602227  -318095.92666571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.10806153
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75224633 eV

  energy without entropy =    -2096.75224633  energy(sigma->0) =    -2096.75224633
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9268


 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  -5.2313       2  -5.1994       3  -5.1643       4  -5.2148       5  -5.2403
       6  -5.2346       7  -5.1951       8  -5.2356       9  -5.2478      10  -5.2247
      11  -5.2330      12  -5.2165      13  -5.2566      14  -5.1704      15  -5.2291
      16  -5.2405      17 -70.7427      18 -70.8082      19 -70.8048      20 -70.7813
      21 -70.8019      22 -70.7972      23 -70.7914      24 -70.8143      25 -70.7954
      26 -70.8047      27 -70.7832      28 -70.8056      29 -70.7905      30 -70.8215
      31 -70.8257      32 -82.0494      33 -82.0512      34 -82.0689      35 -82.0674
      36 -82.0548      37 -82.0510      38 -82.0375      39 -82.0352      40 -82.0406
      41 -82.0517      42 -82.0399      43 -82.0367      44 -81.9665      45 -82.0463
      46 -82.0531      47 -82.0453      48 -81.9957      49 -81.9928      50 -82.0400
      51 -82.0438      52 -82.0464      53 -82.0075      54 -82.0322      55 -82.0326
      56 -82.0334      57 -82.0498      58 -82.0442      59 -82.0359      60 -82.0477
      61 -82.0307      62 -82.0419      63 -82.0382      64 -81.6918      65 -81.6737
      66 -81.7022      67 -81.7032      68 -81.6974      69 -81.7036      70 -81.7036
      71 -81.6951      72 -81.7021      73 -81.6803      74 -81.7043      75 -81.7053
      76 -81.7107      77 -81.6920      78 -81.6893      79 -81.6985      80 -63.4428
      81 -63.4794      82 -63.4708      83 -63.4693      84 -63.4756      85 -63.4824
      86 -63.4794      87 -63.4694      88 -63.4847      89 -63.4679      90 -63.4892
      91 -63.4678      92 -63.4814      93 -63.4709      94 -63.4712      95 -63.4619
      96 -64.2898      97 -64.2922      98 -64.3030      99 -64.3004     100 -64.3021
     101 -64.3040     102 -64.3001     103 -64.3026     104 -64.3022     105 -64.2955
     106 -64.3279     107 -64.3053     108 -64.3081     109 -64.2941     110 -64.3114
     111 -64.3029     112 -63.3718     113 -63.4365     114 -63.3859     115 -63.3850
     116 -63.3952     117 -63.3833     118 -63.3729     119 -63.3840     120 -63.3797
     121 -63.3955     122 -63.3840     123 -63.3794     124 -63.3853     125 -63.3749
     126 -63.3790     127 -63.3875     128 -64.2282     129 -64.1970     130 -64.1992
     131 -64.1970     132 -64.1839     133 -64.1827     134 -64.1959     135 -64.1908
     136 -64.1927     137 -64.1756     138 -64.2274     139 -64.2038     140 -64.1988
     141 -64.1868     142 -64.1737     143 -64.1870     144 -63.2907     145 -63.1278
     146 -63.1634     147 -63.1689     148 -63.1613     149 -63.1544     150 -63.1606
     151 -63.1569     152 -63.1701     153 -63.1450     154 -63.1981     155 -63.1619
     156 -63.1675     157 -63.1477     158 -63.1727     159 -63.1589     160 -64.1909
     161 -64.2096     162 -64.1952     163 -64.1856     164 -64.1962     165 -64.1942
     166 -64.1778     167 -64.1867     168 -64.1905     169 -64.1971     170 -64.1869
     171 -64.1854     172 -64.1910     173 -64.1844     174 -64.1917     175 -64.1885
     176 -63.1547     177 -63.1409     178 -63.2861     179 -63.1634     180 -63.1558
     181 -63.1466     182 -63.1494     183 -63.1504     184 -63.1951     185 -63.1488
     186 -63.1570     187 -63.1531     188 -63.1522     189 -63.1584     190 -63.1513
     191 -63.1478     192 -64.2713     193 -64.2851     194 -64.2684     195 -64.2861
     196 -64.2822     197 -64.2638     198 -64.2673     199 -64.2680     200 -64.2742
     201 -64.2936     202 -64.2696     203 -64.2623     204 -64.2726     205 -64.2448
     206 -64.2631     207 -64.2700     208 -41.9864



 E-fermi :  -1.5684     XC(G=0):  -6.3601     alpha+bet : -9.1582

 Fermi energy:        -1.5684168518

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7366      1.00000
      2     -23.7110      1.00000
      3     -23.7043      1.00000
      4     -23.6986      1.00000
      5     -23.5821      1.00000
      6     -23.5779      1.00000
      7     -23.5649      1.00000
      8     -23.5607      1.00000
      9     -23.3302      1.00000
     10     -23.3032      1.00000
     11     -23.2943      1.00000
     12     -23.2794      1.00000
     13     -23.2759      1.00000
     14     -23.2595      1.00000
     15     -23.2451      1.00000
     16     -23.2278      1.00000
     17     -23.0434      1.00000
     18     -23.0208      1.00000
     19     -23.0074      1.00000
     20     -22.9897      1.00000
     21     -22.9824      1.00000
     22     -22.9787      1.00000
     23     -22.9655      1.00000
     24     -22.9653      1.00000
     25     -22.9594      1.00000
     26     -22.9565      1.00000
     27     -22.9406      1.00000
     28     -22.9352      1.00000
     29     -22.6007      1.00000
     30     -22.5699      1.00000
     31     -22.5549      1.00000
     32     -22.5363      1.00000
     33     -22.4313      1.00000
     34     -22.3673      1.00000
     35     -22.3515      1.00000
     36     -22.3403      1.00000
     37     -22.3390      1.00000
     38     -22.3221      1.00000
     39     -22.3087      1.00000
     40     -22.3013      1.00000
     41     -22.2944      1.00000
     42     -22.2879      1.00000
     43     -22.2761      1.00000
     44     -22.2631      1.00000
     45     -21.8505      1.00000
     46     -21.8460      1.00000
     47     -21.8406      1.00000
     48     -21.8373      1.00000
     49     -21.8342      1.00000
     50     -21.8306      1.00000
     51     -21.8297      1.00000
     52     -21.8286      1.00000
     53     -21.8272      1.00000
     54     -21.8256      1.00000
     55     -21.8251      1.00000
     56     -21.8233      1.00000
     57     -21.8205      1.00000
     58     -21.8182      1.00000
     59     -21.8171      1.00000
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    652      10.1874      0.00000
    653      10.1991      0.00000
    654      10.2119      0.00000
    655      10.2382      0.00000
    656      10.2523      0.00000
    657      10.3056      0.00000
    658      10.3125      0.00000
    659      10.3200      0.00000
    660      10.3388      0.00000
    661      10.3430      0.00000
    662      10.3512      0.00000
    663      10.3523      0.00000
    664      10.3675      0.00000
    665      10.3930      0.00000
    666      10.4098      0.00000
    667      10.4920      0.00000
    668      10.5091      0.00000
    669      10.5324      0.00000
    670      10.5428      0.00000
    671      10.5474      0.00000
    672      10.5529      0.00000
    673      10.5590      0.00000
    674      10.5832      0.00000
    675      10.6003      0.00000
    676      10.6089      0.00000
    677      10.6330      0.00000
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    679      10.6697      0.00000
    680      10.6899      0.00000
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    682      10.7034      0.00000
    683      10.7351      0.00000
    684      10.7500      0.00000
    685      10.7994      0.00000
    686      10.8560      0.00000
    687      10.8826      0.00000
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    692      10.9410      0.00000
    693      10.9514      0.00000
    694      10.9915      0.00000
    695      10.9982      0.00000
    696      11.0052      0.00000
    697      11.0153      0.00000
    698      11.0438      0.00000
    699      11.1261      0.00000
    700      11.1653      0.00000
    701      11.1809      0.00000
    702      11.1893      0.00000
    703      11.1937      0.00000
    704      11.2069      0.00000
    705      11.2217      0.00000
    706      11.2350      0.00000
    707      11.2618      0.00000
    708      11.2838      0.00000
    709      11.3343      0.00000
    710      11.3683      0.00000
    711      11.3824      0.00000
    712      11.3957      0.00000
    713      11.4011      0.00000
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    718      11.4992      0.00000
    719      11.5148      0.00000
    720      11.5184      0.00000
    721      11.5341      0.00000
    722      11.5886      0.00000
    723      11.5900      0.00000
    724      11.6238      0.00000
    725      11.6260      0.00000
    726      11.6489      0.00000
    727      11.6594      0.00000
    728      11.6719      0.00000
    729      11.7292      0.00000
    730      11.7375      0.00000
    731      11.7981      0.00000
    732      11.8062      0.00000
    733      11.8291      0.00000
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    735      11.8515      0.00000
    736      11.8577      0.00000
    737      11.8589      0.00000
    738      11.8686      0.00000
    739      11.8733      0.00000
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    746      11.9929      0.00000
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    750      12.0292      0.00000
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    755      12.1171      0.00000
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    765      12.2470      0.00000
    766      12.2724      0.00000
    767      12.2867      0.00000
    768      12.3332      0.00000
 Fermi energy:        -1.5684168518

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7340      1.00000
      2     -23.7081      1.00000
      3     -23.7001      1.00000
      4     -23.6977      1.00000
      5     -23.5816      1.00000
      6     -23.5740      1.00000
      7     -23.5617      1.00000
      8     -23.5597      1.00000
      9     -23.3261      1.00000
     10     -23.3003      1.00000
     11     -23.2888      1.00000
     12     -23.2776      1.00000
     13     -23.2717      1.00000
     14     -23.2553      1.00000
     15     -23.2424      1.00000
     16     -23.2253      1.00000
     17     -23.0373      1.00000
     18     -23.0180      1.00000
     19     -23.0005      1.00000
     20     -22.9887      1.00000
     21     -22.9815      1.00000
     22     -22.9759      1.00000
     23     -22.9642      1.00000
     24     -22.9621      1.00000
     25     -22.9578      1.00000
     26     -22.9518      1.00000
     27     -22.9370      1.00000
     28     -22.9331      1.00000
     29     -22.5945      1.00000
     30     -22.5660      1.00000
     31     -22.5471      1.00000
     32     -22.5346      1.00000
     33     -22.4266      1.00000
     34     -22.3639      1.00000
     35     -22.3450      1.00000
     36     -22.3390      1.00000
     37     -22.3341      1.00000
     38     -22.3185      1.00000
     39     -22.3045      1.00000
     40     -22.2975      1.00000
     41     -22.2925      1.00000
     42     -22.2845      1.00000
     43     -22.2725      1.00000
     44     -22.2607      1.00000
     45     -21.8477      1.00000
     46     -21.8443      1.00000
     47     -21.8373      1.00000
     48     -21.8361      1.00000
     49     -21.8336      1.00000
     50     -21.8298      1.00000
     51     -21.8292      1.00000
     52     -21.8283      1.00000
     53     -21.8261      1.00000
     54     -21.8255      1.00000
     55     -21.8248      1.00000
     56     -21.8233      1.00000
     57     -21.8204      1.00000
     58     -21.8177      1.00000
     59     -21.8168      1.00000
     60     -21.8146      1.00000
     61     -21.8121      1.00000
     62     -21.8099      1.00000
     63     -21.8041      1.00000
     64     -21.7986      1.00000
     65     -21.7169      1.00000
     66     -21.5323      1.00000
     67     -21.5062      1.00000
     68     -21.4853      1.00000
     69     -21.4787      1.00000
     70     -21.4627      1.00000
     71     -21.4111      1.00000
     72     -21.4019      1.00000
     73     -21.3924      1.00000
     74     -21.3739      1.00000
     75     -21.3698      1.00000
     76     -21.3602      1.00000
     77     -21.3548      1.00000
     78     -21.3516      1.00000
     79     -21.3443      1.00000
     80     -21.2473      1.00000
     81     -21.2035      1.00000
     82     -21.1411      1.00000
     83     -21.1219      1.00000
     84     -21.1164      1.00000
     85     -21.0933      1.00000
     86     -21.0782      1.00000
     87     -21.0703      1.00000
     88     -21.0644      1.00000
     89     -21.0610      1.00000
     90     -21.0478      1.00000
     91     -21.0181      1.00000
     92     -21.0152      1.00000
     93     -21.0111      1.00000
     94     -20.9965      1.00000
     95     -20.9935      1.00000
     96     -20.9860      1.00000
     97     -20.9816      1.00000
     98     -20.9692      1.00000
     99     -20.9680      1.00000
    100     -20.9596      1.00000
    101     -20.9527      1.00000
    102     -20.9497      1.00000
    103     -20.9461      1.00000
    104     -20.9451      1.00000
    105     -20.9409      1.00000
    106     -20.9368      1.00000
    107     -20.9204      1.00000
    108     -20.9068      1.00000
    109     -20.9022      1.00000
    110     -20.8910      1.00000
    111     -20.8738      1.00000
    112     -20.7667      1.00000
    113     -20.7590      1.00000
    114     -20.7544      1.00000
    115     -20.7498      1.00000
    116     -20.7443      1.00000
    117     -20.7421      1.00000
    118     -20.7366      1.00000
    119     -20.7242      1.00000
    120     -20.5834      1.00000
    121     -20.5824      1.00000
    122     -20.5815      1.00000
    123     -20.5782      1.00000
    124     -20.5743      1.00000
    125     -20.5723      1.00000
    126     -20.5707      1.00000
    127     -20.5554      1.00000
    128     -20.4397      1.00000
    129     -13.5367      1.00000
    130     -13.5270      1.00000
    131     -13.5223      1.00000
    132     -13.5174      1.00000
    133     -13.5163      1.00000
    134     -13.5136      1.00000
    135     -13.5134      1.00000
    136     -13.5092      1.00000
    137     -13.5082      1.00000
    138     -13.5077      1.00000
    139     -13.5048      1.00000
    140     -13.5011      1.00000
    141     -13.5000      1.00000
    142     -13.4946      1.00000
    143     -13.4927      1.00000
    144     -13.4914      1.00000
    145     -13.4901      1.00000
    146     -13.4852      1.00000
    147     -13.4841      1.00000
    148     -13.4812      1.00000
    149     -13.4805      1.00000
    150     -13.4799      1.00000
    151     -13.4791      1.00000
    152     -13.4744      1.00000
    153     -13.4704      1.00000
    154     -13.4683      1.00000
    155     -13.4584      1.00000
    156     -13.4533      1.00000
    157     -13.4527      1.00000
    158     -13.4520      1.00000
    159     -13.4502      1.00000
    160     -13.4460      1.00000
    161     -13.4446      1.00000
    162     -13.4440      1.00000
    163     -13.4421      1.00000
    164     -13.4370      1.00000
    165     -13.4344      1.00000
    166     -13.4331      1.00000
    167     -13.4303      1.00000
    168     -13.4296      1.00000
    169     -13.4282      1.00000
    170     -13.4226      1.00000
    171     -13.4189      1.00000
    172     -13.4182      1.00000
    173     -13.4064      1.00000
    174     -13.3976      1.00000
    175     -13.3802      1.00000
    176     -13.3705      1.00000
    177     -11.5447      1.00000
    178     -11.4325      1.00000
    179     -11.3656      1.00000
    180     -11.3288      1.00000
    181     -10.9463      1.00000
    182     -10.9346      1.00000
    183     -10.8174      1.00000
    184     -10.8155      1.00000
    185     -10.7775      1.00000
    186     -10.7092      1.00000
    187     -10.7041      1.00000
    188     -10.6699      1.00000
    189     -10.6581      1.00000
    190     -10.5921      1.00000
    191     -10.5486      1.00000
    192     -10.4909      1.00000
    193     -10.1497      1.00000
    194     -10.1233      1.00000
    195     -10.0794      1.00000
    196     -10.0560      1.00000
    197     -10.0299      1.00000
    198      -9.9870      1.00000
    199      -9.9375      1.00000
    200      -9.9005      1.00000
    201      -9.8340      1.00000
    202      -9.8118      1.00000
    203      -9.7715      1.00000
    204      -9.7660      1.00000
    205      -9.2191      1.00000
    206      -9.0495      1.00000
    207      -8.9143      1.00000
    208      -8.9069      1.00000
    209      -8.9035      1.00000
    210      -8.8570      1.00000
    211      -8.8506      1.00000
    212      -8.8480      1.00000
    213      -8.8302      1.00000
    214      -8.7829      1.00000
    215      -8.7470      1.00000
    216      -8.6406      1.00000
    217      -8.5989      1.00000
    218      -8.4388      1.00000
    219      -8.4016      1.00000
    220      -8.3697      1.00000
    221      -8.2072      1.00000
    222      -8.1680      1.00000
    223      -8.0662      1.00000
    224      -8.0055      1.00000
    225      -7.9863      1.00000
    226      -7.9807      1.00000
    227      -7.9694      1.00000
    228      -7.9560      1.00000
    229      -7.9478      1.00000
    230      -7.9457      1.00000
    231      -7.9298      1.00000
    232      -7.8991      1.00000
    233      -7.8593      1.00000
    234      -7.8418      1.00000
    235      -7.8351      1.00000
    236      -7.8175      1.00000
    237      -7.7971      1.00000
    238      -7.7756      1.00000
    239      -7.7414      1.00000
    240      -7.7079      1.00000
    241      -7.7043      1.00000
    242      -7.6997      1.00000
    243      -7.6281      1.00000
    244      -7.5744      1.00000
    245      -7.5550      1.00000
    246      -7.5403      1.00000
    247      -7.5241      1.00000
    248      -7.4912      1.00000
    249      -7.4833      1.00000
    250      -7.4342      1.00000
    251      -7.4049      1.00000
    252      -7.3970      1.00000
    253      -7.3702      1.00000
    254      -7.3665      1.00000
    255      -7.3215      1.00000
    256      -6.9772      1.00000
    257      -6.8254      1.00000
    258      -6.8195      1.00000
    259      -6.8066      1.00000
    260      -6.7956      1.00000
    261      -6.7891      1.00000
    262      -6.7676      1.00000
    263      -6.7616      1.00000
    264      -6.7570      1.00000
    265      -6.7441      1.00000
    266      -6.7378      1.00000
    267      -6.7021      1.00000
    268      -6.6607      1.00000
    269      -6.6378      1.00000
    270      -6.6074      1.00000
    271      -6.5969      1.00000
    272      -6.5937      1.00000
    273      -6.5748      1.00000
    274      -6.5516      1.00000
    275      -6.5101      1.00000
    276      -6.4932      1.00000
    277      -6.4561      1.00000
    278      -6.4300      1.00000
    279      -6.4211      1.00000
    280      -6.4162      1.00000
    281      -6.4102      1.00000
    282      -6.3948      1.00000
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    285      -6.3596      1.00000
    286      -6.2974      1.00000
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    288      -6.2679      1.00000
    289      -6.2587      1.00000
    290      -6.2447      1.00000
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    292      -6.2193      1.00000
    293      -6.1697      1.00000
    294      -6.1671      1.00000
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    296      -6.1429      1.00000
    297      -6.1187      1.00000
    298      -6.1016      1.00000
    299      -6.0953      1.00000
    300      -6.0799      1.00000
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    303      -6.0036      1.00000
    304      -5.9461      1.00000
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    315      -5.4478      1.00000
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    317      -5.3969      1.00000
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    321      -5.3475      1.00000
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    467      -3.1641      1.00000
    468      -3.1515      1.00000
    469      -3.1242      1.00000
    470      -3.1042      1.00000
    471      -3.0913      1.00000
    472      -3.0836      1.00000
    473      -3.0803      1.00000
    474      -3.0704      1.00000
    475      -3.0615      1.00000
    476      -3.0521      1.00000
    477      -3.0476      1.00000
    478      -3.0431      1.00000
    479      -3.0403      1.00000
    480      -3.0262      1.00000
    481      -3.0229      1.00000
    482      -2.9970      1.00000
    483      -2.9870      1.00000
    484      -2.9682      1.00000
    485      -2.9609      1.00000
    486      -2.9282      1.00000
    487      -2.9048      1.00000
    488      -2.8951      1.00000
    489      -2.8886      1.00000
    490      -2.8792      1.00000
    491      -2.8745      1.00000
    492      -2.8655      1.00000
    493      -2.8585      1.00000
    494      -2.8557      1.00000
    495      -2.8454      1.00000
    496      -2.8272      1.00000
    497      -2.8198      1.00000
    498      -2.7998      1.00000
    499      -2.7932      1.00000
    500      -2.7704      1.00000
    501      -2.7550      1.00000
    502      -2.7422      1.00000
    503      -2.7409      1.00000
    504      -2.7339      1.00000
    505      -2.7292      1.00000
    506      -2.7242      1.00000
    507      -2.7168      1.00000
    508      -2.7095      1.00000
    509      -2.6932      1.00000
    510      -2.6847      1.00000
    511      -2.6697      1.00000
    512      -2.6471      1.00000
    513      -2.6154      1.00000
    514      -2.5932      1.00000
    515      -2.5913      1.00000
    516      -2.5750      1.00000
    517      -2.5680      1.00000
    518      -2.5602      1.00000
    519      -2.5533      1.00000
    520      -2.5379      1.00000
    521      -2.5196      1.00000
    522      -2.5146      1.00000
    523      -2.4917      1.00000
    524      -2.4912      1.00000
    525      -2.4827      1.00000
    526      -2.4767      1.00000
    527      -2.4554      1.00000
    528      -2.4508      1.00000
    529      -2.4475      1.00000
    530      -2.4278      1.00000
    531      -2.4104      1.00000
    532      -2.3902      1.00000
    533      -2.3854      1.00000
    534      -2.3722      1.00000
    535      -2.3556      1.00000
    536      -2.3500      1.00000
    537      -2.3028      1.00000
    538      -2.2612      1.00000
    539      -2.2385      1.00000
    540      -2.2200      1.00000
    541      -2.1824      1.00000
    542      -2.1632      1.00000
    543      -2.1401      1.00000
    544      -2.1148      1.00000
    545      -2.0665      1.00000
    546      -2.0532      1.00000
    547      -2.0223      1.00000
    548      -1.9889      1.00000
    549      -1.9845      1.00000
    550      -1.9550      1.00000
    551      -1.9510      1.00000
    552      -1.9448      1.00000
    553      -1.9383      1.00000
    554      -1.9297      1.00000
    555      -1.9253      1.00000
    556      -1.8931      1.00000
    557      -1.8810      1.00000
    558      -1.8536      1.00000
    559      -1.8345      1.00000
    560      -1.8035      1.00000
    561       4.6514      0.00000
    562       4.7244      0.00000
    563       5.0861      0.00000
    564       5.1934      0.00000
    565       5.2122      0.00000
    566       5.8284      0.00000
    567       7.1082      0.00000
    568       7.1174      0.00000
    569       7.1578      0.00000
    570       7.1798      0.00000
    571       7.1961      0.00000
    572       7.2498      0.00000
    573       7.3087      0.00000
    574       7.3894      0.00000
    575       7.4202      0.00000
    576       7.5295      0.00000
    577       7.5435      0.00000
    578       7.5504      0.00000
    579       7.9313      0.00000
    580       8.2910      0.00000
    581       8.3512      0.00000
    582       8.3807      0.00000
    583       8.3949      0.00000
    584       8.4126      0.00000
    585       8.4459      0.00000
    586       8.4587      0.00000
    587       8.5549      0.00000
    588       8.5557      0.00000
    589       8.5809      0.00000
    590       8.6422      0.00000
    591       8.6829      0.00000
    592       8.7795      0.00000
    593       8.8555      0.00000
    594       8.8603      0.00000
    595       8.8658      0.00000
    596       8.9741      0.00000
    597       9.0084      0.00000
    598       9.0876      0.00000
    599       9.0922      0.00000
    600       9.1526      0.00000
    601       9.1803      0.00000
    602       9.2054      0.00000
    603       9.2163      0.00000
    604       9.2363      0.00000
    605       9.2536      0.00000
    606       9.2648      0.00000
    607       9.2738      0.00000
    608       9.2843      0.00000
    609       9.3365      0.00000
    610       9.3531      0.00000
    611       9.3692      0.00000
    612       9.3914      0.00000
    613       9.3965      0.00000
    614       9.4004      0.00000
    615       9.4206      0.00000
    616       9.4366      0.00000
    617       9.4635      0.00000
    618       9.4997      0.00000
    619       9.5022      0.00000
    620       9.5371      0.00000
    621       9.5773      0.00000
    622       9.6050      0.00000
    623       9.6218      0.00000
    624       9.6368      0.00000
    625       9.6653      0.00000
    626       9.6756      0.00000
    627       9.7090      0.00000
    628       9.7134      0.00000
    629       9.7336      0.00000
    630       9.7588      0.00000
    631       9.7749      0.00000
    632       9.7793      0.00000
    633       9.7867      0.00000
    634       9.7941      0.00000
    635       9.7996      0.00000
    636       9.8116      0.00000
    637       9.8254      0.00000
    638       9.8463      0.00000
    639       9.8628      0.00000
    640       9.8935      0.00000
    641       9.9235      0.00000
    642       9.9360      0.00000
    643       9.9404      0.00000
    644       9.9672      0.00000
    645       9.9895      0.00000
    646      10.0631      0.00000
    647      10.0861      0.00000
    648      10.1000      0.00000
    649      10.1214      0.00000
    650      10.1396      0.00000
    651      10.1815      0.00000
    652      10.1968      0.00000
    653      10.2063      0.00000
    654      10.2226      0.00000
    655      10.2475      0.00000
    656      10.2627      0.00000
    657      10.3079      0.00000
    658      10.3201      0.00000
    659      10.3332      0.00000
    660      10.3468      0.00000
    661      10.3496      0.00000
    662      10.3553      0.00000
    663      10.3624      0.00000
    664      10.3801      0.00000
    665      10.4053      0.00000
    666      10.4356      0.00000
    667      10.5003      0.00000
    668      10.5171      0.00000
    669      10.5407      0.00000
    670      10.5491      0.00000
    671      10.5598      0.00000
    672      10.5644      0.00000
    673      10.5669      0.00000
    674      10.5959      0.00000
    675      10.6093      0.00000
    676      10.6195      0.00000
    677      10.6399      0.00000
    678      10.6665      0.00000
    679      10.6789      0.00000
    680      10.7014      0.00000
    681      10.7042      0.00000
    682      10.7163      0.00000
    683      10.7455      0.00000
    684      10.7630      0.00000
    685      10.8097      0.00000
    686      10.8667      0.00000
    687      10.8872      0.00000
    688      10.8945      0.00000
    689      10.9109      0.00000
    690      10.9301      0.00000
    691      10.9458      0.00000
    692      10.9501      0.00000
    693      10.9606      0.00000
    694      11.0010      0.00000
    695      11.0040      0.00000
    696      11.0244      0.00000
    697      11.0350      0.00000
    698      11.0583      0.00000
    699      11.1418      0.00000
    700      11.1708      0.00000
    701      11.1849      0.00000
    702      11.1955      0.00000
    703      11.2056      0.00000
    704      11.2185      0.00000
    705      11.2305      0.00000
    706      11.2423      0.00000
    707      11.2704      0.00000
    708      11.3076      0.00000
    709      11.3414      0.00000
    710      11.3844      0.00000
    711      11.3894      0.00000
    712      11.4000      0.00000
    713      11.4130      0.00000
    714      11.4317      0.00000
    715      11.4617      0.00000
    716      11.4767      0.00000
    717      11.5040      0.00000
    718      11.5059      0.00000
    719      11.5247      0.00000
    720      11.5301      0.00000
    721      11.5398      0.00000
    722      11.5932      0.00000
    723      11.5979      0.00000
    724      11.6297      0.00000
    725      11.6449      0.00000
    726      11.6542      0.00000
    727      11.6660      0.00000
    728      11.6854      0.00000
    729      11.7370      0.00000
    730      11.7573      0.00000
    731      11.8012      0.00000
    732      11.8139      0.00000
    733      11.8402      0.00000
    734      11.8491      0.00000
    735      11.8543      0.00000
    736      11.8620      0.00000
    737      11.8710      0.00000
    738      11.8758      0.00000
    739      11.8811      0.00000
    740      11.9105      0.00000
    741      11.9213      0.00000
    742      11.9549      0.00000
    743      11.9607      0.00000
    744      11.9687      0.00000
    745      11.9906      0.00000
    746      11.9996      0.00000
    747      12.0059      0.00000
    748      12.0172      0.00000
    749      12.0250      0.00000
    750      12.0383      0.00000
    751      12.0430      0.00000
    752      12.0752      0.00000
    753      12.0830      0.00000
    754      12.0918      0.00000
    755      12.1240      0.00000
    756      12.1313      0.00000
    757      12.1386      0.00000
    758      12.1436      0.00000
    759      12.1631      0.00000
    760      12.2095      0.00000
    761      12.2126      0.00000
    762      12.2186      0.00000
    763      12.2230      0.00000
    764      12.2307      0.00000
    765      12.2503      0.00000
    766      12.2624      0.00000
    767      12.3002      0.00000
    768      12.3208      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
-14.260  -0.001  -0.014 -13.293  -0.000  -0.013   0.001  -0.002
 -0.001 -14.285  -0.004  -0.000 -13.315  -0.003  -0.001   0.002
 -0.014  -0.004 -14.292  -0.013  -0.003 -13.322   0.001  -0.001
-13.293  -0.000  -0.013 -12.390  -0.000  -0.012   0.001  -0.002
 -0.000 -13.315  -0.003  -0.000 -12.410  -0.003  -0.001   0.002
 -0.013  -0.003 -13.322  -0.012  -0.003 -12.416   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.702
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.003   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.005   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.260  -0.000  -0.014 -13.293  -0.000  -0.013   0.001  -0.002
 -0.000 -14.284  -0.004  -0.000 -13.315  -0.003  -0.001   0.002
 -0.014  -0.004 -14.292  -0.013  -0.003 -13.321   0.001  -0.001
-13.293  -0.000  -0.013 -12.390  -0.000  -0.012   0.001  -0.002
 -0.000 -13.315  -0.003  -0.000 -12.410  -0.003  -0.001   0.002
 -0.013  -0.003 -13.321  -0.012  -0.003 -12.416   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.702
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.003   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.005   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.832   0.079  -0.145  -0.837  -0.082   0.132   0.042  -0.001   0.011   0.004   0.011  -0.004  -0.019
  0.079   2.593  -0.018  -0.082  -0.619   0.014  -0.057   0.001  -0.005   0.030  -0.016  -0.001  -0.012
 -0.145  -0.018   2.484   0.132   0.014  -0.516   0.034  -0.001  -0.011  -0.004  -0.011  -0.025   0.008
 -0.837  -0.082   0.132   0.851   0.085  -0.118  -0.047  -0.002  -0.008  -0.005  -0.011   0.004   0.015
 -0.082  -0.619   0.014   0.085   0.656  -0.009   0.063   0.003   0.004  -0.026   0.013   0.001   0.011
  0.132   0.014  -0.516  -0.118  -0.009   0.559  -0.038  -0.002   0.011   0.004   0.009   0.021  -0.006
  0.042  -0.057   0.034  -0.047   0.063  -0.038   0.237   0.013  -0.010   0.007  -0.002  -0.001  -0.012
 -0.001   0.001  -0.001  -0.002   0.003  -0.002   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.011  -0.005  -0.011  -0.008   0.004   0.011  -0.010  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.004   0.030  -0.004  -0.005  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.011  -0.016  -0.011  -0.011   0.013   0.009  -0.002  -0.000   0.001  -0.001   0.011  -0.001   0.002
 -0.004  -0.001  -0.025   0.004   0.001   0.021  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.019  -0.012   0.008   0.015   0.011  -0.006  -0.012  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.007   0.003   0.000  -0.007  -0.003  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.001   0.000  -0.003  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.007  -0.003  -0.000   0.006   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.001  -0.000   0.003   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.001   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.033   0.031   6.098
    2        0.034   6.036   0.032   6.102
    3        0.035   6.038   0.033   6.105
    4        0.034   6.036   0.032   6.103
    5        0.033   6.033   0.031   6.098
    6        0.033   6.034   0.031   6.098
    7        0.034   6.036   0.032   6.103
    8        0.033   6.033   0.031   6.098
    9        0.033   6.033   0.031   6.097
   10        0.033   6.034   0.031   6.098
   11        0.034   6.035   0.032   6.100
   12        0.034   6.035   0.032   6.100
   13        0.033   6.032   0.031   6.096
   14        0.034   6.036   0.033   6.103
   15        0.033   6.035   0.032   6.100
   16        0.033   6.033   0.031   6.097
   17        0.426   0.473   0.000   0.899
   18        0.423   0.468   0.000   0.891
   19        0.423   0.468   0.000   0.891
   20        0.424   0.469   0.000   0.894
   21        0.424   0.468   0.000   0.892
   22        0.424   0.469   0.000   0.892
   23        0.424   0.469   0.000   0.893
   24        0.423   0.468   0.000   0.891
   25        0.424   0.468   0.000   0.892
   26        0.424   0.469   0.000   0.893
   27        0.424   0.470   0.000   0.894
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.466   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.664   1.026   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.664   1.025   0.000   1.689
   37        0.664   1.025   0.000   1.689
   38        0.664   1.027   0.000   1.691
   39        0.664   1.027   0.000   1.691
   40        0.665   1.029   0.000   1.693
   41        0.664   1.026   0.000   1.690
   42        0.664   1.027   0.000   1.691
   43        0.664   1.026   0.000   1.691
   44        0.668   1.033   0.000   1.701
   45        0.664   1.026   0.000   1.690
   46        0.664   1.025   0.000   1.689
   47        0.664   1.025   0.000   1.689
   48        0.668   1.034   0.000   1.702
   49        0.670   1.033   0.000   1.702
   50        0.666   1.027   0.000   1.693
   51        0.665   1.025   0.000   1.690
   52        0.665   1.026   0.000   1.692
   53        0.667   1.032   0.000   1.699
   54        0.665   1.027   0.000   1.692
   55        0.666   1.028   0.000   1.694
   56        0.666   1.028   0.000   1.693
   57        0.665   1.026   0.000   1.691
   58        0.666   1.027   0.000   1.693
   59        0.666   1.028   0.000   1.694
   60        0.665   1.026   0.000   1.691
   61        0.666   1.027   0.000   1.693
   62        0.665   1.026   0.000   1.692
   63        0.666   1.027   0.000   1.693
   64        0.669   1.031   0.000   1.700
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.694
   67        0.667   1.026   0.000   1.693
   68        0.667   1.026   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.693
   71        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.027   0.000   1.695
   74        0.669   1.030   0.000   1.699
   75        0.667   1.027   0.000   1.694
   76        0.667   1.025   0.000   1.692
   77        0.667   1.026   0.000   1.693
   78        0.668   1.028   0.000   1.696
   79        0.667   1.026   0.000   1.693
   80        1.558   3.702   0.000   5.259
   81        1.557   3.698   0.000   5.254
   82        1.557   3.698   0.000   5.255
   83        1.557   3.698   0.000   5.255
   84        1.561   3.652   0.000   5.213
   85        1.557   3.698   0.000   5.255
   86        1.557   3.697   0.000   5.254
   87        1.557   3.698   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.255
   90        1.556   3.697   0.000   5.254
   91        1.556   3.697   0.000   5.253
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.698   0.000   5.255
   95        1.557   3.698   0.000   5.255
   96        1.559   3.737   0.000   5.295
   97        1.558   3.733   0.000   5.291
   98        1.557   3.730   0.000   5.288
   99        1.557   3.728   0.000   5.286
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.730   0.000   5.287
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.731   0.000   5.288
  106        1.558   3.728   0.000   5.286
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.557   3.729   0.000   5.286
  112        1.558   3.707   0.000   5.265
  113        1.561   3.654   0.000   5.215
  114        1.557   3.702   0.000   5.259
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.703   0.000   5.261
  118        1.557   3.703   0.000   5.261
  119        1.557   3.703   0.000   5.260
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.558   3.704   0.000   5.261
  123        1.558   3.704   0.000   5.262
  124        1.557   3.702   0.000   5.259
  125        1.557   3.703   0.000   5.261
  126        1.557   3.702   0.000   5.259
  127        1.557   3.702   0.000   5.260
  128        1.556   3.746   0.000   5.301
  129        1.555   3.744   0.000   5.299
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.748   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.555   3.750   0.000   5.306
  139        1.556   3.747   0.000   5.303
  140        1.556   3.747   0.000   5.302
  141        1.556   3.747   0.000   5.303
  142        1.556   3.753   0.000   5.309
  143        1.556   3.748   0.000   5.304
  144        1.564   3.637   0.000   5.201
  145        1.560   3.692   0.000   5.252
  146        1.559   3.687   0.000   5.246
  147        1.559   3.687   0.000   5.246
  148        1.559   3.687   0.000   5.246
  149        1.559   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.247
  151        1.559   3.687   0.000   5.247
  152        1.559   3.687   0.000   5.246
  153        1.559   3.687   0.000   5.246
  154        1.559   3.688   0.000   5.247
  155        1.559   3.688   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.688   0.000   5.247
  158        1.559   3.686   0.000   5.245
  159        1.559   3.686   0.000   5.245
  160        1.562   3.725   0.000   5.287
  161        1.561   3.722   0.000   5.284
  162        1.561   3.724   0.000   5.286
  163        1.561   3.723   0.000   5.284
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.725   0.000   5.286
  167        1.561   3.725   0.000   5.286
  168        1.561   3.725   0.000   5.286
  169        1.561   3.724   0.000   5.285
  170        1.561   3.725   0.000   5.286
  171        1.561   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.724   0.000   5.286
  174        1.561   3.724   0.000   5.285
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.254
  177        1.559   3.695   0.000   5.254
  178        1.564   3.641   0.000   5.205
  179        1.559   3.694   0.000   5.253
  180        1.560   3.694   0.000   5.254
  181        1.560   3.694   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.560   3.694   0.000   5.254
  184        1.559   3.694   0.000   5.254
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.254
  187        1.559   3.694   0.000   5.254
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.694   0.000   5.254
  191        1.559   3.694   0.000   5.254
  192        1.559   3.733   0.000   5.293
  193        1.559   3.733   0.000   5.292
  194        1.559   3.731   0.000   5.291
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.293
  198        1.559   3.734   0.000   5.294
  199        1.560   3.734   0.000   5.294
  200        1.560   3.735   0.000   5.295
  201        1.559   3.736   0.000   5.295
  202        1.559   3.733   0.000   5.293
  203        1.559   3.734   0.000   5.293
  204        1.559   3.733   0.000   5.293
  205        1.561   3.739   0.000   5.300
  206        1.559   3.733   0.000   5.293
  207        1.559   3.733   0.000   5.293
  208        0.442   0.677   5.760   6.879
--------------------------------------------------
tot        238.785 628.848   6.268 873.902



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21        0.000   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        0.003   0.005   0.000   0.008
   45       -0.000   0.000   0.000   0.000
   46        0.000  -0.000   0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.006
   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        0.002   0.005   0.000   0.007
   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        0.009   0.102   0.000   0.111
   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   0.002   0.000   0.003
   97        0.000   0.002   0.000   0.002
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   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   0.003   0.000   0.003
  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        0.009   0.105   0.000   0.114
  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   0.002   0.000   0.002
  143        0.000   0.000   0.000   0.000
  144        0.008   0.119   0.000   0.127
  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   0.002   0.000   0.003
  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   0.002   0.000   0.003
  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        0.009   0.122   0.000   0.132
  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   0.001   0.000   0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   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   0.001   0.000   0.001
  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   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.008   0.068   4.205   4.281
--------------------------------------------------
tot          0.056   0.555   4.205   4.815

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    163.1914: real time    165.7022
    FORNL :  cpu time      1.9643: real time      2.1490
    STRESS:  cpu time      6.6418: real time      6.9109
    FORCOR:  cpu time      4.6128: real time      4.7931
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14539.55959-13326.52102-14545.87230   334.90381  -207.66784   904.71451
  Hartree  8687.81825  9767.77979  8659.53464   206.46759  -165.58962   715.24060
  E(xc)   -3263.49352 -3259.43787 -3262.43774    -1.09340    -0.06826     0.21003
  Local   -9989.32005-12265.24107 -9932.96500  -539.17815   379.76498 -1617.22277
  n-local  -528.19025  -580.93082  -546.90741    14.67754     0.29542    -1.74419
  augment   651.40277   658.89985   653.81250    -3.44908    -0.11510    -0.63794
  Kinetic 19626.20955 19644.21893 19630.05383    -8.57814     4.78724    -1.33311
  Fock    -3086.77475 -3084.13236 -3087.29168    -0.65101    -0.88325     0.42876
  -------------------------------------------------------------------------------------
  Total     -44.68721   -48.14419   -34.85277     3.09916    10.52357    -0.34411
  in kB     -23.62348   -25.45098   -18.42459     1.63834     5.56319    -0.18191
  external pressure =      -22.50 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
 -----------------------------------------------------------------------------------------------
   0.374E+01 -.246E+02 0.290E+02   -.407E+01 0.242E+02 -.285E+02   0.237E+00 0.289E+00 -.353E+00
   0.180E+01 -.722E+01 0.183E+02   -.213E+01 0.691E+01 -.179E+02   0.246E+00 0.231E+00 -.303E+00
   -.102E+02 0.188E+02 0.336E+02   0.987E+01 -.189E+02 -.331E+02   0.271E+00 0.132E+00 -.435E+00
   0.375E+01 -.789E+01 0.285E+02   -.402E+01 0.757E+01 -.280E+02   0.199E+00 0.239E+00 -.373E+00
   0.555E+01 -.659E+01 0.299E+02   -.581E+01 0.634E+01 -.293E+02   0.192E+00 0.186E+00 -.404E+00
   0.597E+01 -.459E+01 0.236E+02   -.626E+01 0.431E+01 -.231E+02   0.212E+00 0.206E+00 -.365E+00
   0.799E+01 -.284E+01 0.272E+02   -.835E+01 0.258E+01 -.267E+02   0.264E+00 0.197E+00 -.363E+00
   0.547E+01 -.578E+01 0.270E+02   -.578E+01 0.550E+01 -.265E+02   0.232E+00 0.209E+00 -.372E+00
   -.209E+00 0.250E+01 -.241E+02   0.471E+00 -.221E+01 0.235E+02   -.193E+00 -.217E+00 0.394E+00
   -.529E+00 0.735E+01 -.283E+02   0.797E+00 -.709E+01 0.278E+02   -.195E+00 -.194E+00 0.383E+00
   -.523E+01 0.110E+02 -.230E+02   0.548E+01 -.108E+02 0.225E+02   -.181E+00 -.190E+00 0.398E+00
   -.267E+01 0.637E+01 -.273E+02   0.299E+01 -.607E+01 0.267E+02   -.237E+00 -.218E+00 0.394E+00
   -.866E+01 0.149E+01 -.227E+02   0.898E+01 -.119E+01 0.222E+02   -.241E+00 -.219E+00 0.361E+00
   -.157E+02 0.119E+02 -.547E+02   0.159E+02 -.116E+02 0.540E+02   -.153E+00 -.234E+00 0.497E+00
   -.331E+01 0.851E+01 -.268E+02   0.365E+01 -.821E+01 0.263E+02   -.246E+00 -.228E+00 0.384E+00
   -.624E+01 0.222E+01 -.274E+02   0.650E+01 -.196E+01 0.269E+02   -.196E+00 -.195E+00 0.373E+00
   -.144E+02 -.360E+01 -.564E+01   0.135E+02 0.337E+01 0.488E+01   0.970E+00 0.258E+00 0.786E+00
   -.124E+02 -.701E+01 -.604E+01   0.116E+02 0.632E+01 0.520E+01   0.771E+00 0.743E+00 0.880E+00
   -.121E+02 -.752E+01 -.627E+01   0.114E+02 0.680E+01 0.549E+01   0.786E+00 0.783E+00 0.808E+00
   -.106E+02 -.818E+01 -.479E+01   0.101E+02 0.747E+01 0.410E+01   0.446E+00 0.772E+00 0.709E+00
   -.115E+02 -.684E+01 -.732E+01   0.108E+02 0.622E+01 0.645E+01   0.767E+00 0.674E+00 0.910E+00
   -.116E+02 -.600E+01 -.514E+01   0.108E+02 0.534E+01 0.437E+01   0.793E+00 0.718E+00 0.793E+00
   -.121E+02 -.680E+01 -.538E+01   0.113E+02 0.616E+01 0.464E+01   0.820E+00 0.693E+00 0.770E+00
   0.126E+02 0.773E+01 0.638E+01   -.118E+02 -.706E+01 -.555E+01   -.789E+00 -.734E+00 -.869E+00
   0.129E+02 0.532E+01 0.559E+01   -.122E+02 -.471E+01 -.483E+01   -.786E+00 -.661E+00 -.792E+00
   0.142E+02 0.630E+01 0.909E+01   -.136E+02 -.568E+01 -.853E+01   -.705E+00 -.674E+00 -.577E+00
   0.131E+02 0.862E+01 0.497E+01   -.124E+02 -.796E+01 -.419E+01   -.810E+00 -.718E+00 -.809E+00
   0.119E+02 0.730E+01 0.475E+01   -.111E+02 -.660E+01 -.404E+01   -.864E+00 -.763E+00 -.734E+00
   0.101E+02 0.161E+01 0.260E+01   -.932E+01 -.990E+00 -.179E+01   -.799E+00 -.674E+00 -.838E+00
   0.124E+02 0.696E+01 0.710E+01   -.116E+02 -.628E+01 -.636E+01   -.922E+00 -.745E+00 -.765E+00
   0.113E+02 0.911E+01 0.301E+01   -.105E+02 -.856E+01 -.229E+01   -.851E+00 -.602E+00 -.746E+00
   -.191E+02 -.136E+02 -.184E+02   0.212E+02 0.137E+02 0.180E+02   -.207E+01 -.129E+00 0.411E+00
   -.170E+02 -.181E+02 -.213E+02   0.192E+02 0.185E+02 0.207E+02   -.210E+01 -.319E+00 0.532E+00
   -.224E+02 -.118E+02 -.118E+02   0.246E+02 0.120E+02 0.112E+02   -.211E+01 -.137E+00 0.535E+00
   -.190E+02 -.585E+01 -.228E+02   0.212E+02 0.600E+01 0.222E+02   -.219E+01 -.147E+00 0.522E+00
   -.189E+02 -.108E+02 -.183E+02   0.210E+02 0.111E+02 0.177E+02   -.207E+01 -.269E+00 0.636E+00
   -.186E+02 -.140E+02 -.175E+02   0.208E+02 0.143E+02 0.171E+02   -.214E+01 -.325E+00 0.489E+00
   -.176E+02 -.123E+02 -.160E+02   0.198E+02 0.127E+02 0.154E+02   -.212E+01 -.320E+00 0.582E+00
   -.179E+02 -.104E+02 -.184E+02   0.200E+02 0.107E+02 0.178E+02   -.213E+01 -.289E+00 0.540E+00
   0.264E+02 0.108E+02 0.190E+02   -.289E+02 -.110E+02 -.184E+02   0.248E+01 0.293E+00 -.542E+00
   0.206E+02 0.122E+02 0.189E+02   -.227E+02 -.124E+02 -.181E+02   0.202E+01 0.266E+00 -.739E+00
   0.190E+02 0.142E+02 0.186E+02   -.212E+02 -.144E+02 -.180E+02   0.208E+01 0.200E+00 -.550E+00
   0.193E+02 0.124E+02 0.183E+02   -.214E+02 -.127E+02 -.178E+02   0.204E+01 0.311E+00 -.479E+00
   -.624E+00 0.840E+01 0.193E+02   -.192E+01 -.927E+01 -.184E+02   0.251E+01 0.871E+00 -.874E+00
   0.185E+02 0.116E+02 0.173E+02   -.206E+02 -.119E+02 -.168E+02   0.204E+01 0.332E+00 -.513E+00
   0.188E+02 0.114E+02 0.186E+02   -.209E+02 -.117E+02 -.180E+02   0.207E+01 0.251E+00 -.627E+00
   0.185E+02 0.114E+02 0.174E+02   -.206E+02 -.117E+02 -.168E+02   0.210E+01 0.289E+00 -.594E+00
   -.726E+01 0.516E+01 -.220E+02   0.973E+01 -.532E+01 0.197E+02   -.243E+01 0.159E+00 0.230E+01
   0.565E+01 0.504E+01 -.386E+02   -.268E+01 -.524E+01 0.360E+02   -.295E+01 0.200E+00 0.251E+01
   -.982E+01 0.119E+02 -.227E+02   0.121E+02 -.117E+02 0.202E+02   -.224E+01 -.183E+00 0.252E+01
   -.921E+01 0.891E+01 -.269E+02   0.115E+02 -.884E+01 0.243E+02   -.222E+01 -.748E-01 0.263E+01
   -.838E+01 0.824E+01 -.254E+02   0.106E+02 -.813E+01 0.228E+02   -.223E+01 -.116E+00 0.256E+01
   -.130E+02 0.722E+01 -.292E+02   0.149E+02 -.723E+01 0.263E+02   -.183E+01 0.889E-02 0.288E+01
   -.670E+01 0.103E+02 -.244E+02   0.904E+01 -.101E+02 0.217E+02   -.231E+01 -.189E+00 0.262E+01
   -.750E+01 0.102E+02 -.249E+02   0.980E+01 -.100E+02 0.224E+02   -.226E+01 -.222E+00 0.252E+01
   0.128E+02 -.136E+02 0.267E+02   -.151E+02 0.134E+02 -.242E+02   0.227E+01 0.156E+00 -.254E+01
   0.918E+01 -.910E+01 0.231E+02   -.115E+02 0.900E+01 -.207E+02   0.228E+01 0.106E+00 -.245E+01
   0.907E+01 -.324E+01 0.245E+02   -.115E+02 0.295E+01 -.219E+02   0.238E+01 0.294E+00 -.258E+01
   0.717E+01 -.974E+01 0.275E+02   -.965E+01 0.950E+01 -.250E+02   0.244E+01 0.248E+00 -.249E+01
   0.216E+01 -.166E+02 0.249E+02   -.450E+01 0.163E+02 -.223E+02   0.231E+01 0.267E+00 -.255E+01
   0.722E+01 -.863E+01 0.237E+02   -.954E+01 0.848E+01 -.211E+02   0.229E+01 0.145E+00 -.259E+01
   0.752E+01 -.682E+01 0.258E+02   -.978E+01 0.666E+01 -.231E+02   0.222E+01 0.160E+00 -.262E+01
   0.791E+01 -.978E+01 0.263E+02   -.101E+02 0.960E+01 -.236E+02   0.220E+01 0.173E+00 -.262E+01
   0.273E+01 -.225E+02 0.822E+01   -.597E+01 0.212E+02 -.596E+01   0.319E+01 0.129E+01 -.223E+01
   0.296E+00 -.989E+01 -.154E+02   -.359E+01 0.807E+01 0.176E+02   0.325E+01 0.179E+01 -.224E+01
   0.272E+00 -.141E+02 -.119E+02   -.350E+01 0.122E+02 0.138E+02   0.318E+01 0.186E+01 -.189E+01
   0.169E+01 -.181E+02 -.136E+02   -.489E+01 0.160E+02 0.155E+02   0.315E+01 0.203E+01 -.186E+01
   0.558E+00 -.190E+02 -.115E+02   -.375E+01 0.170E+02 0.134E+02   0.314E+01 0.196E+01 -.187E+01
   0.195E+01 -.157E+02 -.139E+02   -.508E+01 0.137E+02 0.159E+02   0.309E+01 0.188E+01 -.197E+01
   0.134E+01 -.147E+02 -.112E+02   -.465E+01 0.127E+02 0.132E+02   0.326E+01 0.190E+01 -.198E+01
   0.775E+00 -.176E+02 -.124E+02   -.404E+01 0.157E+02 0.144E+02   0.322E+01 0.186E+01 -.195E+01
   0.142E+00 0.151E+02 0.140E+02   0.309E+01 -.132E+02 -.159E+02   -.319E+01 -.189E+01 0.185E+01
   -.540E+00 0.156E+02 0.110E+02   0.372E+01 -.137E+02 -.130E+02   -.314E+01 -.195E+01 0.187E+01
   0.142E+02 0.262E+02 0.222E+02   -.106E+02 -.244E+02 -.242E+02   -.350E+01 -.173E+01 0.192E+01
   -.919E+00 0.167E+02 0.115E+02   0.419E+01 -.149E+02 -.135E+02   -.321E+01 -.172E+01 0.198E+01
   -.171E+01 0.150E+02 0.131E+02   0.501E+01 -.130E+02 -.150E+02   -.325E+01 -.195E+01 0.194E+01
   -.209E+01 0.157E+02 0.816E+01   0.537E+01 -.138E+02 -.102E+02   -.323E+01 -.187E+01 0.200E+01
   -.426E+01 0.216E+02 0.154E+02   0.731E+01 -.194E+02 -.172E+02   -.299E+01 -.215E+01 0.172E+01
   -.789E+00 0.172E+02 0.128E+02   0.400E+01 -.152E+02 -.147E+02   -.316E+01 -.199E+01 0.188E+01
   0.684E+02 0.652E+02 -.186E+02   -.811E+02 -.785E+02 0.252E+02   0.102E+02 0.108E+02 -.533E+01
   0.651E+02 0.651E+02 -.212E+02   -.777E+02 -.780E+02 0.278E+02   0.102E+02 0.105E+02 -.534E+01
   0.652E+02 0.673E+02 -.191E+02   -.779E+02 -.802E+02 0.257E+02   0.102E+02 0.105E+02 -.535E+01
   0.646E+02 0.658E+02 -.194E+02   -.772E+02 -.786E+02 0.260E+02   0.102E+02 0.103E+02 -.535E+01
   -.235E+02 0.928E+02 -.375E+02   0.871E+01 -.107E+03 0.441E+02   0.121E+02 0.118E+02 -.532E+01
   0.623E+02 0.658E+02 -.208E+02   -.748E+02 -.789E+02 0.275E+02   0.101E+02 0.106E+02 -.547E+01
   0.635E+02 0.630E+02 -.208E+02   -.762E+02 -.758E+02 0.276E+02   0.103E+02 0.104E+02 -.547E+01
   0.638E+02 0.644E+02 -.217E+02   -.764E+02 -.773E+02 0.283E+02   0.102E+02 0.104E+02 -.531E+01
   -.653E+02 -.656E+02 0.180E+02   0.781E+02 0.784E+02 -.245E+02   -.104E+02 -.105E+02 0.534E+01
   -.654E+02 -.744E+02 0.148E+02   0.782E+02 0.866E+02 -.214E+02   -.104E+02 -.991E+01 0.535E+01
   -.679E+02 -.642E+02 0.233E+02   0.806E+02 0.768E+02 -.296E+02   -.103E+02 -.102E+02 0.515E+01
   -.687E+02 -.513E+02 0.112E+02   0.814E+02 0.637E+02 -.178E+02   -.104E+02 -.100E+02 0.541E+01
   -.636E+02 -.625E+02 0.209E+02   0.762E+02 0.753E+02 -.274E+02   -.102E+02 -.104E+02 0.530E+01
   -.625E+02 -.690E+02 0.225E+02   0.751E+02 0.823E+02 -.294E+02   -.102E+02 -.108E+02 0.559E+01
   -.606E+02 -.681E+02 0.257E+02   0.732E+02 0.812E+02 -.325E+02   -.102E+02 -.107E+02 0.559E+01
   -.618E+02 -.631E+02 0.192E+02   0.744E+02 0.761E+02 -.257E+02   -.102E+02 -.105E+02 0.529E+01
   -.328E+02 -.549E+02 -.758E+02   0.405E+02 0.627E+02 0.917E+02   -.620E+01 -.626E+01 -.129E+02
   -.161E+02 -.456E+02 -.104E+03   0.212E+02 0.539E+02 0.121E+03   -.418E+01 -.667E+01 -.141E+02
   -.337E+02 -.424E+02 -.840E+02   0.409E+02 0.503E+02 0.100E+03   -.589E+01 -.645E+01 -.130E+02
   -.291E+02 -.504E+02 -.898E+02   0.359E+02 0.587E+02 0.106E+03   -.553E+01 -.671E+01 -.132E+02
   -.304E+02 -.499E+02 -.873E+02   0.376E+02 0.579E+02 0.103E+03   -.580E+01 -.649E+01 -.131E+02
   -.332E+02 -.453E+02 -.909E+02   0.408E+02 0.530E+02 0.107E+03   -.615E+01 -.617E+01 -.131E+02
   -.273E+02 -.444E+02 -.850E+02   0.343E+02 0.523E+02 0.101E+03   -.570E+01 -.645E+01 -.130E+02
   -.311E+02 -.465E+02 -.862E+02   0.385E+02 0.544E+02 0.102E+03   -.603E+01 -.635E+01 -.128E+02
   0.333E+02 0.438E+02 0.910E+02   -.402E+02 -.519E+02 -.107E+03   0.562E+01 0.658E+01 0.131E+02
   0.325E+02 0.464E+02 0.839E+02   -.398E+02 -.543E+02 -.999E+02   0.591E+01 0.641E+01 0.130E+02
   0.445E+02 0.585E+02 0.913E+02   -.531E+02 -.668E+02 -.107E+03   0.697E+01 0.677E+01 0.129E+02
   0.335E+02 0.465E+02 0.871E+02   -.413E+02 -.543E+02 -.103E+03   0.629E+01 0.631E+01 0.128E+02
   0.251E+02 0.398E+02 0.890E+02   -.322E+02 -.477E+02 -.105E+03   0.575E+01 0.644E+01 0.128E+02
   0.297E+02 0.474E+02 0.810E+02   -.371E+02 -.553E+02 -.969E+02   0.602E+01 0.638E+01 0.129E+02
   0.291E+02 0.513E+02 0.890E+02   -.364E+02 -.592E+02 -.105E+03   0.592E+01 0.640E+01 0.129E+02
   0.295E+02 0.466E+02 0.884E+02   -.366E+02 -.546E+02 -.105E+03   0.576E+01 0.649E+01 0.130E+02
   -.104E+03 -.507E+01 0.102E+02   0.121E+03 0.746E+01 -.126E+02   -.142E+02 -.195E+01 0.190E+01
   -.643E+02 -.121E+02 -.768E+02   0.844E+02 0.128E+02 0.736E+02   -.163E+02 -.558E+00 0.266E+01
   -.103E+03 -.108E+01 0.103E+02   0.120E+03 0.289E+01 -.128E+02   -.141E+02 -.148E+01 0.200E+01
   -.103E+03 -.110E+01 0.866E+01   0.120E+03 0.273E+01 -.111E+02   -.141E+02 -.133E+01 0.196E+01
   -.101E+03 -.195E+01 0.915E+01   0.119E+03 0.334E+01 -.117E+02   -.141E+02 -.113E+01 0.200E+01
   -.102E+03 -.277E+01 0.932E+01   0.120E+03 0.427E+01 -.120E+02   -.142E+02 -.123E+01 0.213E+01
   -.997E+02 -.222E+00 0.116E+02   0.117E+03 0.173E+01 -.141E+02   -.140E+02 -.123E+01 0.194E+01
   -.100E+03 -.100E+01 0.105E+02   0.118E+03 0.285E+01 -.131E+02   -.140E+02 -.152E+01 0.209E+01
   0.106E+03 -.186E+01 -.776E+01   -.123E+03 0.238E+00 0.102E+02   0.141E+02 0.133E+01 -.194E+01
   0.103E+03 0.249E+01 -.114E+02   -.120E+03 -.416E+01 0.141E+02   0.139E+02 0.136E+01 -.213E+01
   0.104E+03 0.798E+01 -.134E+02   -.121E+03 -.100E+02 0.160E+02   0.140E+02 0.165E+01 -.214E+01
   0.103E+03 0.359E+01 -.405E+01   -.121E+03 -.586E+01 0.650E+01   0.140E+02 0.185E+01 -.195E+01
   0.922E+02 -.125E+02 -.142E+02   -.110E+03 0.106E+02 0.166E+02   0.142E+02 0.153E+01 -.190E+01
   0.997E+02 0.289E+01 -.122E+02   -.117E+03 -.465E+01 0.148E+02   0.139E+02 0.143E+01 -.211E+01
   0.978E+02 0.639E+01 -.100E+02   -.115E+03 -.776E+01 0.124E+02   0.141E+02 0.112E+01 -.189E+01
   0.101E+03 0.227E+00 -.773E+01   -.118E+03 -.162E+01 0.101E+02   0.142E+02 0.113E+01 -.192E+01
   -.687E+02 -.265E+02 -.282E+02   0.769E+02 0.308E+02 0.369E+02   -.668E+01 -.344E+01 -.706E+01
   -.621E+02 -.213E+02 -.522E+02   0.708E+02 0.275E+02 0.590E+02   -.699E+01 -.495E+01 -.552E+01
   -.611E+02 -.236E+02 -.467E+02   0.690E+02 0.282E+02 0.547E+02   -.643E+01 -.381E+01 -.646E+01
   -.610E+02 -.341E+02 -.451E+02   0.695E+02 0.400E+02 0.522E+02   -.690E+01 -.476E+01 -.573E+01
   -.604E+02 -.268E+02 -.438E+02   0.684E+02 0.314E+02 0.518E+02   -.653E+01 -.379E+01 -.643E+01
   -.592E+02 -.203E+02 -.482E+02   0.671E+02 0.245E+02 0.565E+02   -.636E+01 -.345E+01 -.673E+01
   -.593E+02 -.216E+02 -.452E+02   0.672E+02 0.263E+02 0.530E+02   -.642E+01 -.382E+01 -.636E+01
   -.600E+02 -.249E+02 -.479E+02   0.678E+02 0.292E+02 0.562E+02   -.631E+01 -.355E+01 -.679E+01
   0.615E+02 0.258E+02 0.475E+02   -.696E+02 -.307E+02 -.554E+02   0.655E+01 0.396E+01 0.637E+01
   0.612E+02 0.241E+02 0.451E+02   -.694E+02 -.289E+02 -.531E+02   0.658E+01 0.391E+01 0.652E+01
   0.758E+02 0.246E+02 0.484E+02   -.828E+02 -.282E+02 -.555E+02   0.565E+01 0.297E+01 0.571E+01
   0.608E+02 0.239E+02 0.460E+02   -.686E+02 -.282E+02 -.543E+02   0.628E+01 0.350E+01 0.669E+01
   0.599E+02 0.225E+02 0.472E+02   -.679E+02 -.273E+02 -.551E+02   0.653E+01 0.389E+01 0.640E+01
   0.593E+02 0.223E+02 0.426E+02   -.672E+02 -.269E+02 -.507E+02   0.639E+01 0.370E+01 0.651E+01
   0.449E+02 0.221E+02 0.517E+02   -.520E+02 -.253E+02 -.601E+02   0.573E+01 0.253E+01 0.677E+01
   0.598E+02 0.240E+02 0.458E+02   -.677E+02 -.286E+02 -.537E+02   0.639E+01 0.374E+01 0.636E+01
   0.123E+02 -.148E+03 -.295E+02   -.125E+02 0.161E+03 0.504E+02   0.166E+00 -.110E+02 -.170E+02
   -.300E+01 -.664E+02 -.928E+02   0.375E+01 0.802E+02 0.112E+03   -.607E+00 -.112E+02 -.155E+02
   -.622E+00 -.678E+02 -.877E+02   0.115E+01 0.816E+02 0.107E+03   -.416E+00 -.113E+02 -.154E+02
   0.155E+01 -.715E+02 -.896E+02   -.109E+01 0.851E+02 0.109E+03   -.369E+00 -.110E+02 -.155E+02
   0.950E+00 -.762E+02 -.874E+02   -.813E+00 0.900E+02 0.107E+03   -.103E+00 -.112E+02 -.155E+02
   0.496E+01 -.726E+02 -.925E+02   -.510E+01 0.866E+02 0.112E+03   0.120E+00 -.114E+02 -.155E+02
   0.347E+01 -.686E+02 -.876E+02   -.299E+01 0.825E+02 0.107E+03   -.385E+00 -.113E+02 -.154E+02
   0.297E+01 -.740E+02 -.890E+02   -.282E+01 0.881E+02 0.108E+03   -.118E+00 -.114E+02 -.155E+02
   -.430E+00 0.717E+02 0.906E+02   0.118E+00 -.857E+02 -.110E+03   0.245E+00 0.113E+02 0.154E+02
   0.724E-01 0.698E+02 0.872E+02   -.393E+00 -.838E+02 -.106E+03   0.255E+00 0.113E+02 0.155E+02
   0.812E+01 0.748E+02 0.100E+03   -.916E+01 -.884E+02 -.119E+03   0.834E+00 0.110E+02 0.156E+02
   -.240E+01 0.752E+02 0.878E+02   0.235E+01 -.894E+02 -.107E+03   0.296E-01 0.115E+02 0.155E+02
   -.250E+01 0.705E+02 0.896E+02   0.195E+01 -.844E+02 -.109E+03   0.444E+00 0.113E+02 0.154E+02
   -.754E+01 0.667E+02 0.786E+02   0.733E+01 -.808E+02 -.976E+02   0.155E+00 0.114E+02 0.154E+02
   -.189E+01 0.749E+02 0.927E+02   0.173E+01 -.888E+02 -.112E+03   0.123E+00 0.113E+02 0.156E+02
   -.540E+00 0.734E+02 0.876E+02   0.108E-01 -.872E+02 -.107E+03   0.415E+00 0.111E+02 0.155E+02
   0.124E+02 0.684E+01 -.149E+03   -.176E+02 -.780E+01 0.174E+03   0.425E+01 0.780E+00 -.204E+02
   0.217E+02 -.296E+00 -.158E+03   -.279E+02 0.285E+00 0.183E+03   0.507E+01 0.789E-02 -.202E+02
   0.676E+01 0.140E+02 -.138E+03   -.122E+02 -.149E+02 0.163E+03   0.439E+01 0.686E+00 -.202E+02
   0.117E+02 0.114E+02 -.151E+03   -.173E+02 -.119E+02 0.175E+03   0.453E+01 0.411E+00 -.199E+02
   0.116E+02 0.886E+01 -.147E+03   -.167E+02 -.960E+01 0.172E+03   0.409E+01 0.590E+00 -.201E+02
   0.861E+01 0.654E+01 -.149E+03   -.130E+02 -.727E+01 0.174E+03   0.354E+01 0.579E+00 -.202E+02
   0.127E+02 0.926E+01 -.144E+03   -.177E+02 -.991E+01 0.168E+03   0.402E+01 0.521E+00 -.201E+02
   0.134E+02 0.109E+02 -.148E+03   -.186E+02 -.117E+02 0.173E+03   0.419E+01 0.630E+00 -.203E+02
   0.822E+00 -.149E+02 0.152E+03   0.430E+01 0.156E+02 -.177E+03   -.415E+01 -.606E+00 0.202E+02
   -.917E+01 -.872E+01 0.145E+03   0.141E+02 0.963E+01 -.170E+03   -.397E+01 -.726E+00 0.202E+02
   -.136E+02 -.276E+01 0.148E+03   0.191E+02 0.343E+01 -.173E+03   -.447E+01 -.534E+00 0.202E+02
   -.132E+02 -.923E+01 0.150E+03   0.187E+02 0.997E+01 -.175E+03   -.447E+01 -.588E+00 0.203E+02
   -.245E+02 -.198E+02 0.151E+03   0.285E+02 0.206E+02 -.176E+03   -.327E+01 -.675E+00 0.202E+02
   -.120E+02 -.799E+01 0.145E+03   0.169E+02 0.877E+01 -.169E+03   -.399E+01 -.626E+00 0.201E+02
   -.119E+02 -.656E+01 0.148E+03   0.169E+02 0.727E+01 -.173E+03   -.410E+01 -.560E+00 0.201E+02
   -.129E+02 -.964E+01 0.147E+03   0.180E+02 0.103E+02 -.171E+03   -.416E+01 -.540E+00 0.201E+02
   -.107E+03 0.390E+02 -.532E+01   0.127E+03 -.454E+02 0.879E+01   -.162E+02 0.522E+01 -.281E+01
   -.106E+03 0.401E+02 -.948E+01   0.126E+03 -.466E+02 0.130E+02   -.162E+02 0.533E+01 -.280E+01
   -.714E+02 0.119E+03 0.407E+02   0.936E+02 -.125E+03 -.369E+02   -.180E+02 0.480E+01 -.306E+01
   -.109E+03 0.440E+02 -.645E+01   0.129E+03 -.508E+02 0.101E+02   -.162E+02 0.559E+01 -.294E+01
   -.108E+03 0.420E+02 -.441E+01   0.128E+03 -.485E+02 0.771E+01   -.163E+02 0.528E+01 -.266E+01
   -.109E+03 0.428E+02 -.824E+01   0.129E+03 -.494E+02 0.117E+02   -.163E+02 0.540E+01 -.278E+01
   -.110E+03 0.455E+02 -.482E+01   0.130E+03 -.525E+02 0.815E+01   -.167E+02 0.566E+01 -.268E+01
   -.107E+03 0.433E+02 -.666E+01   0.127E+03 -.500E+02 0.991E+01   -.163E+02 0.542E+01 -.262E+01
   0.115E+03 -.455E+02 0.222E+02   -.135E+03 0.516E+02 -.257E+02   0.162E+02 -.501E+01 0.280E+01
   0.109E+03 -.354E+02 0.387E+01   -.129E+03 0.416E+02 -.734E+01   0.161E+02 -.502E+01 0.279E+01
   0.108E+03 -.399E+02 0.685E+01   -.128E+03 0.465E+02 -.101E+02   0.163E+02 -.534E+01 0.264E+01
   0.108E+03 -.429E+02 0.528E+01   -.128E+03 0.493E+02 -.873E+01   0.162E+02 -.514E+01 0.279E+01
   0.106E+03 -.455E+02 0.912E+01   -.126E+03 0.522E+02 -.125E+02   0.163E+02 -.543E+01 0.272E+01
   0.105E+03 -.397E+02 0.152E+01   -.125E+03 0.464E+02 -.526E+01   0.161E+02 -.552E+01 0.302E+01
   0.108E+03 -.408E+02 0.564E+01   -.128E+03 0.473E+02 -.892E+01   0.163E+02 -.530E+01 0.264E+01
   0.106E+03 -.468E+02 0.497E+01   -.126E+03 0.534E+02 -.853E+01   0.162E+02 -.535E+01 0.287E+01
   -.681E+02 -.578E+02 0.738E+02   0.823E+02 0.640E+02 -.873E+02   -.114E+02 -.503E+01 0.109E+02
   -.730E+02 -.483E+02 0.730E+02   0.869E+02 0.549E+02 -.866E+02   -.112E+02 -.530E+01 0.110E+02
   -.716E+02 -.340E+02 0.711E+02   0.853E+02 0.411E+02 -.847E+02   -.111E+02 -.573E+01 0.110E+02
   -.751E+02 -.484E+02 0.796E+02   0.889E+02 0.552E+02 -.931E+02   -.111E+02 -.546E+01 0.109E+02
   -.762E+02 -.523E+02 0.740E+02   0.898E+02 0.586E+02 -.873E+02   -.110E+02 -.517E+01 0.108E+02
   -.750E+02 -.465E+02 0.743E+02   0.889E+02 0.530E+02 -.880E+02   -.113E+02 -.531E+01 0.111E+02
   -.734E+02 -.445E+02 0.733E+02   0.873E+02 0.510E+02 -.867E+02   -.113E+02 -.526E+01 0.108E+02
   -.734E+02 -.486E+02 0.764E+02   0.872E+02 0.553E+02 -.898E+02   -.112E+02 -.544E+01 0.109E+02
   0.764E+02 0.457E+02 -.733E+02   -.904E+02 -.522E+02 0.870E+02   0.113E+02 0.523E+01 -.111E+02
   0.878E+02 0.477E+02 -.764E+02   -.102E+03 -.543E+02 0.889E+02   0.111E+02 0.535E+01 -.102E+02
   0.735E+02 0.512E+02 -.722E+02   -.874E+02 -.579E+02 0.857E+02   0.112E+02 0.542E+01 -.109E+02
   0.730E+02 0.500E+02 -.748E+02   -.868E+02 -.569E+02 0.883E+02   0.111E+02 0.558E+01 -.110E+02
   0.733E+02 0.466E+02 -.752E+02   -.872E+02 -.532E+02 0.888E+02   0.112E+02 0.534E+01 -.110E+02
   0.617E+02 0.439E+02 -.810E+02   -.762E+02 -.501E+02 0.946E+02   0.117E+02 0.503E+01 -.110E+02
   0.740E+02 0.484E+02 -.742E+02   -.878E+02 -.549E+02 0.877E+02   0.112E+02 0.526E+01 -.109E+02
   0.743E+02 0.475E+02 -.756E+02   -.882E+02 -.541E+02 0.891E+02   0.112E+02 0.537E+01 -.110E+02
   -.283E+02 -.227E+02 -.115E+02   0.278E+02 0.219E+02 0.108E+02   0.540E+00 0.785E+00 0.667E+00
 -----------------------------------------------------------------------------------------------
   0.526E+00 -.192E+01 0.294E+01   -.888E-13 0.380E-12 -.830E-12   -.620E+00 0.159E+01 -.265E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59792      2.65540      4.96929        -0.000822      0.000328     -0.001378
      1.61407     -1.00648     11.87248         0.000075      0.001962      0.000535
      1.80958     10.15957      4.97192         0.001233      0.001477     -0.001017
     -0.17891      6.50733     11.86866        -0.001041      0.000587     -0.001659
     10.93025      2.64480      4.97971        -0.000957     -0.000935     -0.000353
      8.94848     -1.00404     11.85534        -0.001124     -0.000232     -0.001545
      9.13360     10.14790      4.98686        -0.001681     -0.000402      0.000548
      7.14082      6.51387     11.84244        -0.001190      0.000243      0.000039
     -0.06188      1.22942      1.89156         0.000532     -0.000647      0.000936
     -2.03902     -2.43991      8.79194         0.002367      0.000933     -0.001562
     -1.87439      8.72788      1.89145         0.001659     -0.000350      0.001009
     -3.84937      5.09179      8.78343         0.001247     -0.000351      0.000717
      7.26054      1.22246      1.91179         0.000784     -0.001375      0.000090
      5.29157     -2.42095      8.77989         0.002229     -0.000330      0.001465
      5.46696      8.74003      1.89715         0.001564     -0.000584     -0.000330
      3.46923      5.08483      8.78448         0.000168     -0.000671      0.000956
      1.86454     -5.25125     12.33768         0.000387     -0.000994     -0.000365
      2.03421      5.94558      5.46954        -0.000134      0.000360      0.000488
      0.05538      2.29489     12.33856         0.003106     -0.000966     -0.003542
     11.19341     -1.59475      5.45839         0.007659      0.000224     -0.001518
      9.17684     -5.23536     12.33573         0.000818      0.000349      0.000308
      9.36193      5.93512      5.46080         0.001160     -0.002720      0.001838
      7.38116      2.28300     12.34230         0.002113     -0.004377     -0.000763
     -0.29916      5.45005      1.42000        -0.001244      0.000380     -0.000017
     -2.27989      1.81221      8.29640         0.002302      0.001948     -0.001324
     -2.11729     12.96148      1.40482         0.000091      0.002673      0.000030
     -4.09250      9.29675      8.30126        -0.001881      0.000670      0.001276
      7.02031      5.44492      1.42640         0.000173     -0.001562      0.000918
      5.03914      1.78535      8.30524        -0.002562      0.000242     -0.002150
      5.22834     12.96353      1.41715        -0.000562      0.000062     -0.000519
      3.23124      9.33194      8.28703        -0.001282     -0.000514     -0.003320
      3.82996      5.40576      1.16531         0.000041     -0.000645     -0.001870
      1.83699      1.75900      8.06691        -0.002953      0.003998      0.000021
      2.02638     12.90908      1.17645        -0.004483      0.003007     -0.001838
      0.03031      9.29044      8.02887        -0.000076     -0.000412     -0.002091
     11.15652      5.39158      1.17449        -0.002697     -0.002709      0.004158
      9.18519      1.74518      8.06160         0.006471     -0.006546     -0.002522
      9.34926     12.91575      1.16324        -0.007674      0.004322      0.001439
      7.36581      9.24851      8.06387        -0.008432      0.003795     -0.000158
     -0.27563     -1.52142      5.71649        -0.004508      0.002820     -0.000897
     -2.27872     -5.16751     12.56379         0.000831      0.001029      0.001960
     -2.09705      5.98392      5.70722        -0.000945      0.001846      0.003598
     -4.07448      2.34046     12.58287         0.002547     -0.003139     -0.005205
      7.11135     -1.53867      5.71601         0.008061      0.001433      0.004380
      5.05099     -5.18503     12.58997        -0.001824      0.004122      0.004648
      5.22681      5.98781      5.71435        -0.001058     -0.000645      0.005519
      3.24863      2.34323     12.58326         0.000472      0.004230     -0.002819
      3.77656      2.43341      1.04486         0.001538     -0.000768      0.001026
      1.75201     -1.21634      8.02817        -0.007453      0.000983     -0.001756
      1.97505      9.93012      1.07511         0.001040      0.000443     -0.002523
     -0.02111      6.30214      7.95621        -0.000472      0.001284     -0.000858
     11.10435      2.40635      1.07817        -0.008801      0.003191      0.006847
      9.17274     -1.23773      7.96912         0.002619     -0.001184     -0.004177
      9.30025      9.92964      1.07461        -0.003604     -0.002024     -0.002349
      7.31521      6.27045      7.95615        -0.001991     -0.004274     -0.001045
     -0.23053      1.45977      5.80776        -0.007618     -0.000371      0.007203
     -2.22282     -2.18733     12.67672         0.000795      0.004436     -0.003667
     -2.06137      8.96396      5.79542        -0.000364      0.000454     -0.002057
     -4.02600      5.31747     12.68462        -0.001507      0.002832     -0.000513
      7.08923      1.44701      5.81687         0.004954     -0.005908     -0.001389
      5.10090     -2.20119     12.69095        -0.000091     -0.000250     -0.002637
      5.29011      8.97316      5.80485        -0.000742      0.002913      0.003551
      3.29638      5.32807     12.67415         0.002177     -0.003056     -0.002747
      3.62444     -0.17968      2.70021         0.003091      0.003860      0.004057
      1.63223     -3.85002      9.62956         0.000533      0.001250      0.003287
      1.83174      7.32057      2.74321         0.003109      0.002888     -0.000447
     -0.15328      3.69461      9.62227        -0.002077      0.001317     -0.002477
     10.95744     -0.20407      2.74361         0.005171      0.003130      0.008966
      8.97557     -3.85161      9.62349         0.005576     -0.004680     -0.002255
      9.15636      7.31678      2.74284         0.003129     -0.005135      0.000452
      7.17322      3.65826      9.62499         0.002062     -0.001332     -0.003839
     -0.09210      4.06841      4.13953        -0.003538      0.003165      0.005404
     -2.07616      0.42441     11.01160        -0.003462     -0.001117     -0.012179
     -1.92559     11.55281      4.11752        -0.001576     -0.001977      0.002694
     -3.87980      7.92824     11.01731         0.001532     -0.000921      0.002507
      7.22438      4.06209      4.14683        -0.000675     -0.000160      0.001043
      5.24850      0.41144     11.02492         0.000027     -0.001780     -0.001696
      5.48937     11.57463      4.12523         0.003436     -0.002403      0.011556
      3.44528      7.93792     11.00615        -0.002683     -0.000660     -0.000138
     -1.79484     -1.97846      5.84347         0.004061     -0.000783     -0.000645
     -3.80204     -5.61852     12.70524        -0.001798      0.001350     -0.002353
     -3.62286      5.53972      5.84261        -0.000877     -0.001125      0.000222
     -5.60054      1.89767     12.72074        -0.000258     -0.002034     -0.002046
      5.61171     -2.05392      5.87503        -0.002587     -0.000302     -0.002150
      3.52866     -5.64114     12.72768         0.000272     -0.001177     -0.002224
      3.69951      5.54884      5.85567         0.000427      0.000223     -0.001981
      1.72218      1.90023     12.71877         0.002856     -0.000429     -0.000765
      5.35712      5.84689      1.03382        -0.001861      0.000560      0.001655
      3.37066      2.17207      7.93057         0.001428      0.001739     -0.000582
      3.55530     13.34467      1.04614         0.003278      0.001301      0.001629
      1.56256      9.71536      7.89502        -0.000150     -0.000684      0.003052
     12.68246      5.83764      1.04006         0.001856     -0.000104     -0.001148
     10.70459      2.20888      7.91185        -0.005211     -0.000233      0.004633
     10.87239     13.36551      1.01774         0.003389      0.001065      0.000949
      8.89130      9.69206      7.92809         0.006423      0.000182     -0.000431
      3.90136      1.37434      2.26275        -0.001935      0.000597      0.002403
      1.82711     -2.25897      9.26728         0.001453     -0.001229      0.002383
      2.09807      8.88506      2.31238         0.000775      0.000215     -0.001067
      0.09604      5.26710      9.20529        -0.000824      0.006187      0.001102
     11.22285      1.36354      2.31927        -0.000195     -0.000990     -0.004626
      9.27933     -2.29002      9.20192         0.002057     -0.004219      0.002507
      9.41675      8.88311      2.31235         0.003241     -0.000462      0.001840
      7.44310      5.22053      9.18889         0.001302     -0.005941      0.005782
     -0.34691      2.50086      4.56632        -0.001534      0.007711     -0.007649
     -2.34437     -1.14015     11.44089         0.000881     -0.003429      0.002637
     -2.22525      9.99540      4.54832        -0.001046      0.002969     -0.001268
     -4.16006      6.36849     11.45405        -0.002875      0.000372     -0.001847
      6.96655      2.49592      4.58046         0.000746      0.001879     -0.001822
      4.97615     -1.15189     11.45684        -0.002329      0.000812     -0.001250
      5.19398     10.01626      4.56168         0.000812     -0.001044     -0.001025
      3.17962      6.37016     11.43157        -0.002094      0.001536      0.000612
      5.03918      2.35745      0.09234         0.001446     -0.001547      0.002211
      3.05407     -1.31952      7.12768         0.002506     -0.002789     -0.002119
      3.23437      9.85874      0.11185        -0.000220     -0.000894      0.001362
      1.23998      6.21657      6.99652         0.000698      0.001384      0.001471
     12.36180      2.31973      0.11370         0.006251      0.001478     -0.004630
     10.42330     -1.32854      6.99780        -0.002437     -0.002864      0.003898
     10.55957      9.84378      0.11368         0.003518     -0.002376      0.000461
      8.57017      6.19928      6.98872         0.003513     -0.004569      0.000586
     -1.49165      1.54478      6.76676         0.003237      0.004064     -0.004676
     -3.47614     -2.11076     13.64729        -0.002425      0.000458      0.001264
     -3.31159      9.03034      6.76903        -0.003431      0.000633      0.004090
     -5.28720      5.37994     13.64340        -0.006926      0.001966      0.001660
      5.82603      1.51821      6.77436        -0.001567     -0.001395     -0.002252
      3.84735     -2.12357     13.65953        -0.006479      0.000659      0.002439
      4.02481      9.06722      6.75791        -0.000797     -0.000076     -0.000309
      2.03650      5.41289     13.63510        -0.004179     -0.000746      0.002285
      4.85722     -1.07452      2.12102        -0.000285      0.002088     -0.000349
      2.87514     -4.67248      8.96380        -0.002137      0.001889      0.001106
      3.05770      6.45041      2.11348        -0.004195      0.002845      0.000667
      1.08282      2.84471      8.98477         0.001155      0.002207      0.001437
     12.18224     -1.07452      2.11361         0.002757     -0.004796     -0.001316
     10.19490     -4.74355      9.01258         0.003855     -0.002813     -0.001507
     10.38275      6.44275      2.11699        -0.003772      0.002084      0.002782
      8.40337      2.78051      9.01260        -0.007484      0.002128      0.005704
     -1.32455      4.93284      4.76474         0.001054     -0.000768     -0.004414
     -3.30617      1.29213     11.63557        -0.004570      0.004475      0.003003
     -3.09633     12.46952      4.77698         0.008962     -0.000899     -0.008164
     -5.10221      8.82095     11.62283        -0.000776      0.002263      0.001624
      5.99545      4.93380      4.77095         0.003040     -0.002859     -0.002893
      4.02356      1.29304     11.64157         0.000152     -0.001366     -0.000452
      4.30044     12.48761      4.75214        -0.000912     -0.002985     -0.000720
      2.22325      8.80895     11.64072         0.003811     -0.001286     -0.002093
      3.69114     -0.16118      4.30140        -0.001015      0.001126     -0.000570
      1.74152     -3.92477     11.22130        -0.001343      0.000243     -0.000281
      1.92124      7.27344      4.34110        -0.000015      0.002642     -0.000719
     -0.06349      3.63159     11.21983        -0.001027      0.003294      0.001488
     11.04717     -0.25982      4.34149        -0.001974      0.001736     -0.005982
      9.04417     -3.89749     11.22261        -0.002942      0.001846      0.003131
      9.24588      7.26955      4.34086        -0.002108      0.001595      0.000334
      7.25335      3.61709     11.22329        -0.001875     -0.000532      0.001652
     -0.17671      4.11664      2.54101         0.001970     -0.000618     -0.003410
     -2.16000      0.47622      9.41395         0.003944     -0.000436      0.001990
     -2.02667     11.62396      2.52328         0.001528     -0.000240     -0.000120
     -3.95931      7.96221      9.41863        -0.001174     -0.001965      0.003100
      7.13293      4.11033      2.54834         0.001053     -0.001304      0.001162
      5.16731      0.45407      9.42664         0.000117     -0.000390     -0.001332
      5.38843     11.62312      2.52763         0.000573     -0.002329     -0.005618
      3.35191      7.99730      9.40887        -0.000804     -0.002287      0.004220
      3.66918      3.89695      1.74608         0.001568      0.001122     -0.001486
      1.63428      0.26765      8.68543         0.000970      0.001681     -0.002741
      1.86297     11.40172      1.76230         0.001916     -0.003022     -0.003996
     -0.13923      7.78409      8.62047        -0.000293      0.004221     -0.000457
     11.00106      3.88167      1.75823         0.001694      0.001221     -0.002540
      9.06675      0.23501      8.65292         0.001240     -0.002264     -0.002297
      9.19847     11.40689      1.74926         0.001863     -0.002193     -0.000555
      7.20842      7.73925      8.64822         0.001054     -0.001253     -0.002249
     -0.12210     -0.01459      5.12740        -0.000634      0.003509     -0.000490
     -2.12473     -3.65652     11.98149         0.001422      0.001296      0.001376
     -1.93777      7.49030      5.11753        -0.001355      0.001449      0.000868
     -3.90933      3.84780     11.99579        -0.002814     -0.000488      0.002530
      7.20281     -0.02424      5.13055         0.003128     -0.004162      0.001219
      5.20205     -3.67466     12.00731        -0.000479     -0.002596      0.000672
      5.38779      7.49579      5.12847        -0.001598     -0.000493     -0.001385
      3.40386      3.85203     11.99677        -0.000399     -0.001095      0.001390
      1.31251      4.53884      4.73209        -0.004319     -0.000472     -0.003172
     -0.67002      0.88920     11.60393         0.004834      0.002705      0.001447
     -0.48622     11.95599      4.68224         0.001099     -0.000507      0.005050
     -2.46893      8.37741     11.61259        -0.002486     -0.001893     -0.001736
      8.63468      4.52899      4.72805        -0.000393     -0.000868      0.000283
      6.65893      0.87232     11.61166         0.000271     -0.000172     -0.000291
      6.90496     12.01880      4.71397        -0.005895     -0.001531     -0.002372
      4.85659      8.39591     11.59280        -0.002061     -0.000343      0.002197
      2.22003     -0.66426      2.12151        -0.000007     -0.001770      0.000632
      0.23353     -4.33535      9.03693        -0.000194      0.000605     -0.001270
      0.42170      6.85663      2.15836        -0.001518      0.000651     -0.003518
     -1.55724      3.21955      9.03222         0.003764      0.004256      0.002191
      9.54731     -0.66373      2.15523        -0.004315     -0.006501     -0.002170
      7.56555     -4.29805      9.02150         0.001008     -0.001732      0.003256
      7.74568      6.85135      2.16096        -0.000052     -0.000771     -0.000191
      5.76622      3.19432      9.03377         0.000207     -0.001524     -0.002899
      1.16679      1.76401      6.58182         0.003584      0.003934      0.003140
     -0.82055     -1.87852     13.44240         0.000180      0.001096      0.001629
     -0.66119      9.30342      6.55166         0.001588      0.002219      0.003055
     -2.62780      5.63130     13.45581        -0.001931      0.002617      0.002946
      8.48757      1.75477      6.58891        -0.000502     -0.001661      0.002718
      6.50449     -1.89265     13.45346        -0.001730      0.000940     -0.000316
      6.68538      9.27173      6.58425        -0.001845     -0.000349      0.000667
      4.69344      5.63732     13.44453         0.000133      0.002487      0.002862
      2.37488      2.12444      0.28314        -0.002614     -0.000709     -0.000246
      0.38885     -1.53145      7.20292         0.007147      0.000995      0.002967
      0.57691      9.61978      0.30448         0.003840     -0.000537      0.001709
     -1.41538      5.97156      7.18636         0.001543      0.001049     -0.002117
      9.70402      2.09804      0.31083         0.000150     -0.000468     -0.003088
      7.78080     -1.53733      7.19608        -0.003510     -0.006116     -0.006015
      7.89969      9.62502      0.30499         0.004744     -0.000600     -0.001412
      5.91274      5.96406      7.19198         0.001435     -0.001427     -0.001741
      3.85241     -1.57989      5.47807        -0.000483      0.000899      0.000261
 -----------------------------------------------------------------------------------
    total drift:                               -0.041807     -0.075920     -0.068488


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2096.75224633 eV

  energy  without entropy=    -2096.75224633  energy(sigma->0) =    -2096.75224633

 d Force = 0.3647323E-03[-0.817E-04, 0.811E-03]  d Energy = 0.3665846E-03-0.185E-05
 d Force =-0.1323844E+00[-0.135E+00,-0.130E+00]  d Ewald  =-0.1323835E+00-0.901E-06


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


    POTLOK:  cpu time     10.5293: real time     10.8597


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.227E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2199
 eigenvalue spectrum of G is  0.2199


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


    WAVPRE:  cpu time      0.1873: real time      0.2404
    FEWALD:  cpu time      0.2727: real time      0.2740
    ORTHCH:  cpu time      5.6197: real time      5.6462
    POTLOK:  cpu time      7.6221: real time      7.6580
    EDDIAG:  cpu time     98.0078: real time     98.5848
    CHARGE:  cpu time      0.2536: real time      0.2547
 writing wavefunctions
     LOOP+:  cpu time   2007.5165: real time   2028.4543


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




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


    POTLOK:  cpu time      0.2281: real time      0.2298
    SETDIJ:  cpu time      2.6890: real time      2.6992
    TRIAL :  cpu time     85.8879: real time     86.4239
    CORREC:  cpu time     86.9862: real time     87.4614
    CHARGE:  cpu time      0.2518: real time      0.2530
    --------------------------------------------
      LOOP:  cpu time    176.0583: real time    177.0835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2920724E-02  (-0.2414608E-02)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0819493 magnetization       3.6256376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.23178952
  -Hartree energ DENC   =    -27115.15487390
  -exchange      EXHF   =      4805.14192013
  -V(xc)+E(xc)   XCENC  =      1969.56441292
  PAW double counting   =    318973.47102047  -318096.17270640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.14502790
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.74932510 eV

  energy without entropy =    -2096.74932510  energy(sigma->0) =    -2096.74932510
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2279: real time      0.2290
    SETDIJ:  cpu time      2.6842: real time      2.6951
    TRIAL :  cpu time    100.9266: real time    101.5034
    CORREC:  cpu time     87.1254: real time     87.5911
    CHARGE:  cpu time      0.2509: real time      0.2521
    --------------------------------------------
      LOOP:  cpu time    191.2163: real time    192.2830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2414442E-02  (-0.3838490E-03)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0819979 magnetization       3.6256711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.23178952
  -Hartree energ DENC   =    -27115.14973121
  -exchange      EXHF   =      4805.14057612
  -V(xc)+E(xc)   XCENC  =      1969.56403629
  PAW double counting   =    318970.63544632  -318093.33591378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.15208285
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75173954 eV

  energy without entropy =    -2096.75173954  energy(sigma->0) =    -2096.75173954
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2297: real time      0.2307
    SETDIJ:  cpu time      2.6829: real time      2.6938
    TRIAL :  cpu time     85.5620: real time     86.1053
    CORREC:  cpu time     87.1037: real time     87.6330
    CHARGE:  cpu time      0.2670: real time      0.2683
    --------------------------------------------
      LOOP:  cpu time    175.8467: real time    176.9337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3838491E-03  (-0.7381602E-04)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0820262 magnetization       3.6256585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.23178952
  -Hartree energ DENC   =    -27115.17159588
  -exchange      EXHF   =      4805.14142546
  -V(xc)+E(xc)   XCENC  =      1969.56440554
  PAW double counting   =    318972.26675805  -318094.96824398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.13080215
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75212339 eV

  energy without entropy =    -2096.75212339  energy(sigma->0) =    -2096.75212339
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2301: real time      0.2313
    SETDIJ:  cpu time      2.6916: real time      2.7026
    TRIAL :  cpu time     85.6921: real time     86.2250
    CORREC:  cpu time     86.9456: real time     87.4066
    CHARGE:  cpu time      0.2532: real time      0.2544
    --------------------------------------------
      LOOP:  cpu time    175.8140: real time    176.8331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7381531E-04  (-0.1549189E-04)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0820314 magnetization       3.6256572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.23178952
  -Hartree energ DENC   =    -27115.17459966
  -exchange      EXHF   =      4805.14170953
  -V(xc)+E(xc)   XCENC  =      1969.56441160
  PAW double counting   =    318971.83590645  -318094.53703567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.12851903
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75219720 eV

  energy without entropy =    -2096.75219720  energy(sigma->0) =    -2096.75219720
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.3287: real time      4.6272
    SETDIJ:  cpu time      3.0238: real time      3.1857
    TRIAL :  cpu time     85.6389: real time     86.4669
    CORREC:  cpu time     87.0363: real time     87.4710
    CHARGE:  cpu time      0.2645: real time      0.2658
    --------------------------------------------
      LOOP:  cpu time    180.2941: real time    182.0305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1549131E-04  (-0.4724199E-05)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0820375 magnetization       3.6256603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.23178952
  -Hartree energ DENC   =    -27115.17351023
  -exchange      EXHF   =      4805.14187715
  -V(xc)+E(xc)   XCENC  =      1969.56443610
  PAW double counting   =    318972.24414826  -318094.94517982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.12991372
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75221270 eV

  energy without entropy =    -2096.75221270  energy(sigma->0) =    -2096.75221270
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2280: real time      0.2291
    SETDIJ:  cpu time      2.6854: real time      2.6963
    TRIAL :  cpu time     94.3806: real time     95.3296
    CORREC:  cpu time     86.8430: real time     87.3686
    CHARGE:  cpu time      0.2683: real time      0.2699
    --------------------------------------------
      LOOP:  cpu time    184.4067: real time    185.9062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4721954E-05  (-0.1549018E-05)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0820404 magnetization       3.6256617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.23178952
  -Hartree energ DENC   =    -27115.17302624
  -exchange      EXHF   =      4805.14200537
  -V(xc)+E(xc)   XCENC  =      1969.56447404
  PAW double counting   =    318972.94613244  -318095.64717546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.13055714
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75221742 eV

  energy without entropy =    -2096.75221742  energy(sigma->0) =    -2096.75221742
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2266: real time      0.2276
    SETDIJ:  cpu time      2.6852: real time      2.6973
    TRIAL :  cpu time     85.7171: real time     86.2208
    CORREC:  cpu time     86.8476: real time     87.3488
    CHARGE:  cpu time      0.2675: real time      0.2698
    --------------------------------------------
      LOOP:  cpu time    175.7452: real time    176.7670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1548171E-05  (-0.7211123E-06)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0820363 magnetization       3.6256620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.23178952
  -Hartree energ DENC   =    -27115.17307727
  -exchange      EXHF   =      4805.14204336
  -V(xc)+E(xc)   XCENC  =      1969.56448609
  PAW double counting   =    318973.39113603  -318096.09219142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.13054533
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75221897 eV

  energy without entropy =    -2096.75221897  energy(sigma->0) =    -2096.75221897
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2263: real time      0.2273
    SETDIJ:  cpu time      2.6956: real time      2.7050
    TRIAL :  cpu time     85.7061: real time     86.1359
    CORREC:  cpu time     86.8559: real time     87.3630
    EDDIAG:  cpu time     83.4294: real time     83.8974
    CHARGE:  cpu time      0.3065: real time      0.3081
    --------------------------------------------
      LOOP:  cpu time    259.2209: real time    260.6498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7209183E-06  (-0.3266668E-06)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0820319 magnetization       3.6256622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.23178952
  -Hartree energ DENC   =    -27115.17402901
  -exchange      EXHF   =      4805.14206506
  -V(xc)+E(xc)   XCENC  =      1969.56451414
  PAW double counting   =    318973.58719543  -318096.28822292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.12971757
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75221969 eV

  energy without entropy =    -2096.75221969  energy(sigma->0) =    -2096.75221969
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9368


 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  -5.2310       2  -5.1988       3  -5.1640       4  -5.2140       5  -5.2435
       6  -5.2337       7  -5.1961       8  -5.2339       9  -5.2462      10  -5.2274
      11  -5.2310      12  -5.2182      13  -5.2567      14  -5.1706      15  -5.2280
      16  -5.2408      17 -70.7439      18 -70.8086      19 -70.8043      20 -70.7874
      21 -70.7992      22 -70.7986      23 -70.7885      24 -70.8112      25 -70.8027
      26 -70.8014      27 -70.7836      28 -70.8045      29 -70.7893      30 -70.8177
      31 -70.8267      32 -82.0482      33 -82.0522      34 -82.0672      35 -82.0684
      36 -82.0547      37 -82.0540      38 -82.0354      39 -82.0371      40 -82.0448
      41 -82.0507      42 -82.0414      43 -82.0356      44 -81.9657      45 -82.0462
      46 -82.0541      47 -82.0435      48 -81.9959      49 -81.9925      50 -82.0359
      51 -82.0444      52 -82.0470      53 -82.0101      54 -82.0303      55 -82.0324
      56 -82.0365      57 -82.0488      58 -82.0455      59 -82.0360      60 -82.0495
      61 -82.0319      62 -82.0441      63 -82.0376      64 -81.6899      65 -81.6743
      66 -81.7017      67 -81.7049      68 -81.6984      69 -81.7041      70 -81.7018
      71 -81.6939      72 -81.7003      73 -81.6836      74 -81.7020      75 -81.7041
      76 -81.7100      77 -81.6914      78 -81.6902      79 -81.6955      80 -63.4493
      81 -63.4780      82 -63.4731      83 -63.4674      84 -63.4734      85 -63.4832
      86 -63.4802      87 -63.4685      88 -63.4834      89 -63.4679      90 -63.4875
      91 -63.4687      92 -63.4802      93 -63.4764      94 -63.4676      95 -63.4622
      96 -64.2894      97 -64.2918      98 -64.3019      99 -64.3009     100 -64.3035
     101 -64.3037     102 -64.2968     103 -64.3024     104 -64.3012     105 -64.2969
     106 -64.3285     107 -64.3053     108 -64.3078     109 -64.2954     110 -64.3147
     111 -64.3014     112 -63.3720     113 -63.4354     114 -63.3834     115 -63.3856
     116 -63.3915     117 -63.3871     118 -63.3692     119 -63.3846     120 -63.3864
     121 -63.3927     122 -63.3841     123 -63.3777     124 -63.3840     125 -63.3744
     126 -63.3816     127 -63.3845     128 -64.2268     129 -64.1977     130 -64.1986
     131 -64.1995     132 -64.1842     133 -64.1879     134 -64.1969     135 -64.1912
     136 -64.1944     137 -64.1773     138 -64.2274     139 -64.2023     140 -64.1992
     141 -64.1838     142 -64.1736     143 -64.1845     144 -63.2899     145 -63.1292
     146 -63.1624     147 -63.1690     148 -63.1658     149 -63.1527     150 -63.1603
     151 -63.1541     152 -63.1669     153 -63.1514     154 -63.1945     155 -63.1624
     156 -63.1670     157 -63.1472     158 -63.1687     159 -63.1578     160 -64.1904
     161 -64.2095     162 -64.1915     163 -64.1862     164 -64.1977     165 -64.1976
     166 -64.1749     167 -64.1843     168 -64.1929     169 -64.1964     170 -64.1871
     171 -64.1846     172 -64.1934     173 -64.1852     174 -64.1903     175 -64.1892
     176 -63.1542     177 -63.1401     178 -63.2844     179 -63.1638     180 -63.1566
     181 -63.1459     182 -63.1525     183 -63.1484     184 -63.1930     185 -63.1492
     186 -63.1544     187 -63.1574     188 -63.1504     189 -63.1582     190 -63.1499
     191 -63.1466     192 -64.2731     193 -64.2841     194 -64.2693     195 -64.2854
     196 -64.2848     197 -64.2621     198 -64.2708     199 -64.2671     200 -64.2739
     201 -64.2960     202 -64.2669     203 -64.2644     204 -64.2739     205 -64.2477
     206 -64.2634     207 -64.2722     208 -41.9849



 E-fermi :  -1.5691     XC(G=0):  -6.3601     alpha+bet : -9.1582

 Fermi energy:        -1.5690857033

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7368      1.00000
      2     -23.7110      1.00000
      3     -23.7057      1.00000
      4     -23.6984      1.00000
      5     -23.5817      1.00000
      6     -23.5786      1.00000
      7     -23.5662      1.00000
      8     -23.5604      1.00000
      9     -23.3306      1.00000
     10     -23.3039      1.00000
     11     -23.2946      1.00000
     12     -23.2796      1.00000
     13     -23.2759      1.00000
     14     -23.2596      1.00000
     15     -23.2453      1.00000
     16     -23.2278      1.00000
     17     -23.0437      1.00000
     18     -23.0211      1.00000
     19     -23.0078      1.00000
     20     -22.9898      1.00000
     21     -22.9830      1.00000
     22     -22.9792      1.00000
     23     -22.9669      1.00000
     24     -22.9651      1.00000
     25     -22.9593      1.00000
     26     -22.9565      1.00000
     27     -22.9411      1.00000
     28     -22.9350      1.00000
     29     -22.6009      1.00000
     30     -22.5703      1.00000
     31     -22.5550      1.00000
     32     -22.5366      1.00000
     33     -22.4313      1.00000
     34     -22.3673      1.00000
     35     -22.3514      1.00000
     36     -22.3403      1.00000
     37     -22.3398      1.00000
     38     -22.3234      1.00000
     39     -22.3090      1.00000
     40     -22.3016      1.00000
     41     -22.2951      1.00000
     42     -22.2882      1.00000
     43     -22.2766      1.00000
     44     -22.2629      1.00000
     45     -21.8512      1.00000
     46     -21.8452      1.00000
     47     -21.8415      1.00000
     48     -21.8388      1.00000
     49     -21.8344      1.00000
     50     -21.8327      1.00000
     51     -21.8289      1.00000
     52     -21.8278      1.00000
     53     -21.8276      1.00000
     54     -21.8259      1.00000
     55     -21.8249      1.00000
     56     -21.8240      1.00000
     57     -21.8205      1.00000
     58     -21.8188      1.00000
     59     -21.8180      1.00000
     60     -21.8139      1.00000
     61     -21.8136      1.00000
     62     -21.8114      1.00000
     63     -21.8058      1.00000
     64     -21.7984      1.00000
     65     -21.7245      1.00000
     66     -21.5381      1.00000
     67     -21.5091      1.00000
     68     -21.4885      1.00000
     69     -21.4831      1.00000
     70     -21.4701      1.00000
     71     -21.4134      1.00000
     72     -21.4036      1.00000
     73     -21.3956      1.00000
     74     -21.3763      1.00000
     75     -21.3708      1.00000
     76     -21.3598      1.00000
     77     -21.3554      1.00000
     78     -21.3526      1.00000
     79     -21.3446      1.00000
     80     -21.2835      1.00000
     81     -21.2615      1.00000
     82     -21.2076      1.00000
     83     -21.1604      1.00000
     84     -21.1363      1.00000
     85     -21.1224      1.00000
     86     -21.1186      1.00000
     87     -21.1141      1.00000
     88     -21.0875      1.00000
     89     -21.0845      1.00000
     90     -21.0622      1.00000
     91     -21.0532      1.00000
     92     -21.0451      1.00000
     93     -21.0297      1.00000
     94     -21.0117      1.00000
     95     -21.0079      1.00000
     96     -21.0011      1.00000
     97     -20.9894      1.00000
     98     -20.9893      1.00000
     99     -20.9846      1.00000
    100     -20.9745      1.00000
    101     -20.9672      1.00000
    102     -20.9642      1.00000
    103     -20.9581      1.00000
    104     -20.9531      1.00000
    105     -20.9481      1.00000
    106     -20.9461      1.00000
    107     -20.9454      1.00000
    108     -20.9395      1.00000
    109     -20.9219      1.00000
    110     -20.9112      1.00000
    111     -20.9033      1.00000
    112     -20.9014      1.00000
    113     -20.8117      1.00000
    114     -20.7660      1.00000
    115     -20.7616      1.00000
    116     -20.7535      1.00000
    117     -20.7489      1.00000
    118     -20.7452      1.00000
    119     -20.7412      1.00000
    120     -20.7361      1.00000
    121     -20.6881      1.00000
    122     -20.5843      1.00000
    123     -20.5828      1.00000
    124     -20.5792      1.00000
    125     -20.5780      1.00000
    126     -20.5747      1.00000
    127     -20.5730      1.00000
    128     -20.5693      1.00000
    129     -13.5370      1.00000
    130     -13.5259      1.00000
    131     -13.5221      1.00000
    132     -13.5200      1.00000
    133     -13.5152      1.00000
    134     -13.5125      1.00000
    135     -13.5121      1.00000
    136     -13.5084      1.00000
    137     -13.5084      1.00000
    138     -13.5078      1.00000
    139     -13.5070      1.00000
    140     -13.5012      1.00000
    141     -13.4996      1.00000
    142     -13.4953      1.00000
    143     -13.4942      1.00000
    144     -13.4909      1.00000
    145     -13.4901      1.00000
    146     -13.4844      1.00000
    147     -13.4826      1.00000
    148     -13.4821      1.00000
    149     -13.4812      1.00000
    150     -13.4789      1.00000
    151     -13.4784      1.00000
    152     -13.4759      1.00000
    153     -13.4708      1.00000
    154     -13.4688      1.00000
    155     -13.4584      1.00000
    156     -13.4529      1.00000
    157     -13.4523      1.00000
    158     -13.4513      1.00000
    159     -13.4509      1.00000
    160     -13.4480      1.00000
    161     -13.4459      1.00000
    162     -13.4438      1.00000
    163     -13.4408      1.00000
    164     -13.4354      1.00000
    165     -13.4335      1.00000
    166     -13.4317      1.00000
    167     -13.4315      1.00000
    168     -13.4308      1.00000
    169     -13.4298      1.00000
    170     -13.4230      1.00000
    171     -13.4195      1.00000
    172     -13.4182      1.00000
    173     -13.4059      1.00000
    174     -13.3987      1.00000
    175     -13.3809      1.00000
    176     -13.3709      1.00000
    177     -11.5491      1.00000
    178     -11.4400      1.00000
    179     -11.3763      1.00000
    180     -11.3399      1.00000
    181     -10.9495      1.00000
    182     -10.9437      1.00000
    183     -10.8404      1.00000
    184     -10.8169      1.00000
    185     -10.7837      1.00000
    186     -10.7228      1.00000
    187     -10.7190      1.00000
    188     -10.6819      1.00000
    189     -10.6697      1.00000
    190     -10.6051      1.00000
    191     -10.5628      1.00000
    192     -10.5093      1.00000
    193     -10.1753      1.00000
    194     -10.1455      1.00000
    195     -10.0963      1.00000
    196     -10.0774      1.00000
    197     -10.0370      1.00000
    198      -9.9953      1.00000
    199      -9.9452      1.00000
    200      -9.9130      1.00000
    201      -9.8880      1.00000
    202      -9.8233      1.00000
    203      -9.7899      1.00000
    204      -9.7705      1.00000
    205      -9.2405      1.00000
    206      -9.1685      1.00000
    207      -9.1356      1.00000
    208      -9.0510      1.00000
    209      -8.9893      1.00000
    210      -8.9108      1.00000
    211      -8.8918      1.00000
    212      -8.8763      1.00000
    213      -8.8550      1.00000
    214      -8.8367      1.00000
    215      -8.8001      1.00000
    216      -8.7644      1.00000
    217      -8.6762      1.00000
    218      -8.6378      1.00000
    219      -8.5800      1.00000
    220      -8.5444      1.00000
    221      -8.4241      1.00000
    222      -8.4005      1.00000
    223      -8.3662      1.00000
    224      -8.3599      1.00000
    225      -8.3298      1.00000
    226      -8.1708      1.00000
    227      -8.1589      1.00000
    228      -8.0692      1.00000
    229      -8.0075      1.00000
    230      -7.9760      1.00000
    231      -7.9751      1.00000
    232      -7.9644      1.00000
    233      -7.9533      1.00000
    234      -7.9396      1.00000
    235      -7.9267      1.00000
    236      -7.9266      1.00000
    237      -7.9001      1.00000
    238      -7.8601      1.00000
    239      -7.8394      1.00000
    240      -7.8275      1.00000
    241      -7.8068      1.00000
    242      -7.7966      1.00000
    243      -7.7716      1.00000
    244      -7.7389      1.00000
    245      -7.7089      1.00000
    246      -7.6976      1.00000
    247      -7.6826      1.00000
    248      -7.6297      1.00000
    249      -7.5778      1.00000
    250      -7.5510      1.00000
    251      -7.5399      1.00000
    252      -7.5239      1.00000
    253      -7.4903      1.00000
    254      -7.4714      1.00000
    255      -7.4401      1.00000
    256      -7.4033      1.00000
    257      -7.3947      1.00000
    258      -7.3712      1.00000
    259      -7.3550      1.00000
    260      -7.3206      1.00000
    261      -7.0880      1.00000
    262      -6.8251      1.00000
    263      -6.8188      1.00000
    264      -6.8072      1.00000
    265      -6.7939      1.00000
    266      -6.7883      1.00000
    267      -6.7668      1.00000
    268      -6.7605      1.00000
    269      -6.7547      1.00000
    270      -6.7434      1.00000
    271      -6.7373      1.00000
    272      -6.6853      1.00000
    273      -6.6588      1.00000
    274      -6.6280      1.00000
    275      -6.6076      1.00000
    276      -6.5943      1.00000
    277      -6.5907      1.00000
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    279      -6.5426      1.00000
    280      -6.5032      1.00000
    281      -6.4502      1.00000
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    283      -6.4281      1.00000
    284      -6.4209      1.00000
    285      -6.4138      1.00000
    286      -6.3863      1.00000
    287      -6.3820      1.00000
    288      -6.3654      1.00000
    289      -6.3134      1.00000
    290      -6.3080      1.00000
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    292      -6.2653      1.00000
    293      -6.2587      1.00000
    294      -6.2487      1.00000
    295      -6.2292      1.00000
    296      -6.1963      1.00000
    297      -6.1727      1.00000
    298      -6.1682      1.00000
    299      -6.1479      1.00000
    300      -6.1390      1.00000
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    302      -6.1025      1.00000
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    307      -5.9344      1.00000
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    315      -5.7228      1.00000
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    730      11.7373      0.00000
    731      11.7983      0.00000
    732      11.8063      0.00000
    733      11.8291      0.00000
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    735      11.8513      0.00000
    736      11.8579      0.00000
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    738      11.8688      0.00000
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    746      11.9929      0.00000
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    750      12.0290      0.00000
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    767      12.2866      0.00000
    768      12.3322      0.00000
 Fermi energy:        -1.5690857033

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7341      1.00000
      2     -23.7082      1.00000
      3     -23.7013      1.00000
      4     -23.6976      1.00000
      5     -23.5807      1.00000
      6     -23.5753      1.00000
      7     -23.5624      1.00000
      8     -23.5600      1.00000
      9     -23.3264      1.00000
     10     -23.3008      1.00000
     11     -23.2893      1.00000
     12     -23.2781      1.00000
     13     -23.2717      1.00000
     14     -23.2554      1.00000
     15     -23.2426      1.00000
     16     -23.2253      1.00000
     17     -23.0376      1.00000
     18     -23.0183      1.00000
     19     -23.0008      1.00000
     20     -22.9889      1.00000
     21     -22.9811      1.00000
     22     -22.9773      1.00000
     23     -22.9639      1.00000
     24     -22.9625      1.00000
     25     -22.9584      1.00000
     26     -22.9522      1.00000
     27     -22.9370      1.00000
     28     -22.9334      1.00000
     29     -22.5948      1.00000
     30     -22.5663      1.00000
     31     -22.5472      1.00000
     32     -22.5350      1.00000
     33     -22.4265      1.00000
     34     -22.3637      1.00000
     35     -22.3450      1.00000
     36     -22.3391      1.00000
     37     -22.3350      1.00000
     38     -22.3197      1.00000
     39     -22.3049      1.00000
     40     -22.2974      1.00000
     41     -22.2932      1.00000
     42     -22.2848      1.00000
     43     -22.2727      1.00000
     44     -22.2608      1.00000
     45     -21.8484      1.00000
     46     -21.8436      1.00000
     47     -21.8383      1.00000
     48     -21.8371      1.00000
     49     -21.8339      1.00000
     50     -21.8321      1.00000
     51     -21.8282      1.00000
     52     -21.8276      1.00000
     53     -21.8269      1.00000
     54     -21.8257      1.00000
     55     -21.8246      1.00000
     56     -21.8240      1.00000
     57     -21.8204      1.00000
     58     -21.8184      1.00000
     59     -21.8178      1.00000
     60     -21.8138      1.00000
     61     -21.8131      1.00000
     62     -21.8108      1.00000
     63     -21.8052      1.00000
     64     -21.7983      1.00000
     65     -21.7166      1.00000
     66     -21.5324      1.00000
     67     -21.5059      1.00000
     68     -21.4849      1.00000
     69     -21.4793      1.00000
     70     -21.4619      1.00000
     71     -21.4113      1.00000
     72     -21.4019      1.00000
     73     -21.3926      1.00000
     74     -21.3753      1.00000
     75     -21.3688      1.00000
     76     -21.3591      1.00000
     77     -21.3550      1.00000
     78     -21.3518      1.00000
     79     -21.3442      1.00000
     80     -21.2467      1.00000
     81     -21.2040      1.00000
     82     -21.1411      1.00000
     83     -21.1214      1.00000
     84     -21.1165      1.00000
     85     -21.0932      1.00000
     86     -21.0788      1.00000
     87     -21.0699      1.00000
     88     -21.0636      1.00000
     89     -21.0608      1.00000
     90     -21.0478      1.00000
     91     -21.0183      1.00000
     92     -21.0142      1.00000
     93     -21.0109      1.00000
     94     -20.9968      1.00000
     95     -20.9933      1.00000
     96     -20.9855      1.00000
     97     -20.9816      1.00000
     98     -20.9688      1.00000
     99     -20.9685      1.00000
    100     -20.9588      1.00000
    101     -20.9524      1.00000
    102     -20.9498      1.00000
    103     -20.9461      1.00000
    104     -20.9449      1.00000
    105     -20.9397      1.00000
    106     -20.9366      1.00000
    107     -20.9201      1.00000
    108     -20.9066      1.00000
    109     -20.9020      1.00000
    110     -20.8900      1.00000
    111     -20.8720      1.00000
    112     -20.7664      1.00000
    113     -20.7593      1.00000
    114     -20.7537      1.00000
    115     -20.7491      1.00000
    116     -20.7450      1.00000
    117     -20.7412      1.00000
    118     -20.7364      1.00000
    119     -20.7227      1.00000
    120     -20.5842      1.00000
    121     -20.5827      1.00000
    122     -20.5792      1.00000
    123     -20.5780      1.00000
    124     -20.5747      1.00000
    125     -20.5730      1.00000
    126     -20.5692      1.00000
    127     -20.5541      1.00000
    128     -20.4382      1.00000
    129     -13.5370      1.00000
    130     -13.5259      1.00000
    131     -13.5220      1.00000
    132     -13.5200      1.00000
    133     -13.5152      1.00000
    134     -13.5125      1.00000
    135     -13.5121      1.00000
    136     -13.5084      1.00000
    137     -13.5081      1.00000
    138     -13.5074      1.00000
    139     -13.5070      1.00000
    140     -13.5012      1.00000
    141     -13.4996      1.00000
    142     -13.4953      1.00000
    143     -13.4942      1.00000
    144     -13.4909      1.00000
    145     -13.4901      1.00000
    146     -13.4844      1.00000
    147     -13.4825      1.00000
    148     -13.4821      1.00000
    149     -13.4809      1.00000
    150     -13.4789      1.00000
    151     -13.4784      1.00000
    152     -13.4759      1.00000
    153     -13.4708      1.00000
    154     -13.4688      1.00000
    155     -13.4584      1.00000
    156     -13.4528      1.00000
    157     -13.4521      1.00000
    158     -13.4512      1.00000
    159     -13.4509      1.00000
    160     -13.4480      1.00000
    161     -13.4458      1.00000
    162     -13.4437      1.00000
    163     -13.4408      1.00000
    164     -13.4353      1.00000
    165     -13.4334      1.00000
    166     -13.4316      1.00000
    167     -13.4314      1.00000
    168     -13.4295      1.00000
    169     -13.4293      1.00000
    170     -13.4230      1.00000
    171     -13.4195      1.00000
    172     -13.4182      1.00000
    173     -13.4059      1.00000
    174     -13.3987      1.00000
    175     -13.3802      1.00000
    176     -13.3703      1.00000
    177     -11.5449      1.00000
    178     -11.4330      1.00000
    179     -11.3659      1.00000
    180     -11.3292      1.00000
    181     -10.9458      1.00000
    182     -10.9361      1.00000
    183     -10.8182      1.00000
    184     -10.8158      1.00000
    185     -10.7776      1.00000
    186     -10.7092      1.00000
    187     -10.7042      1.00000
    188     -10.6701      1.00000
    189     -10.6582      1.00000
    190     -10.5925      1.00000
    191     -10.5488      1.00000
    192     -10.4913      1.00000
    193     -10.1497      1.00000
    194     -10.1234      1.00000
    195     -10.0795      1.00000
    196     -10.0560      1.00000
    197     -10.0302      1.00000
    198      -9.9879      1.00000
    199      -9.9373      1.00000
    200      -9.9010      1.00000
    201      -9.8349      1.00000
    202      -9.8124      1.00000
    203      -9.7714      1.00000
    204      -9.7664      1.00000
    205      -9.2191      1.00000
    206      -9.0501      1.00000
    207      -8.9151      1.00000
    208      -8.9071      1.00000
    209      -8.9041      1.00000
    210      -8.8576      1.00000
    211      -8.8506      1.00000
    212      -8.8489      1.00000
    213      -8.8304      1.00000
    214      -8.7833      1.00000
    215      -8.7469      1.00000
    216      -8.6407      1.00000
    217      -8.5991      1.00000
    218      -8.4389      1.00000
    219      -8.4013      1.00000
    220      -8.3695      1.00000
    221      -8.2073      1.00000
    222      -8.1686      1.00000
    223      -8.0665      1.00000
    224      -8.0060      1.00000
    225      -7.9870      1.00000
    226      -7.9812      1.00000
    227      -7.9694      1.00000
    228      -7.9563      1.00000
    229      -7.9480      1.00000
    230      -7.9463      1.00000
    231      -7.9289      1.00000
    232      -7.8997      1.00000
    233      -7.8601      1.00000
    234      -7.8424      1.00000
    235      -7.8347      1.00000
    236      -7.8174      1.00000
    237      -7.7976      1.00000
    238      -7.7749      1.00000
    239      -7.7419      1.00000
    240      -7.7079      1.00000
    241      -7.7045      1.00000
    242      -7.6998      1.00000
    243      -7.6277      1.00000
    244      -7.5743      1.00000
    245      -7.5551      1.00000
    246      -7.5408      1.00000
    247      -7.5245      1.00000
    248      -7.4912      1.00000
    249      -7.4835      1.00000
    250      -7.4341      1.00000
    251      -7.4049      1.00000
    252      -7.3971      1.00000
    253      -7.3703      1.00000
    254      -7.3666      1.00000
    255      -7.3215      1.00000
    256      -6.9768      1.00000
    257      -6.8249      1.00000
    258      -6.8190      1.00000
    259      -6.8073      1.00000
    260      -6.7956      1.00000
    261      -6.7889      1.00000
    262      -6.7683      1.00000
    263      -6.7613      1.00000
    264      -6.7568      1.00000
    265      -6.7444      1.00000
    266      -6.7374      1.00000
    267      -6.7020      1.00000
    268      -6.6602      1.00000
    269      -6.6379      1.00000
    270      -6.6077      1.00000
    271      -6.5969      1.00000
    272      -6.5936      1.00000
    273      -6.5746      1.00000
    274      -6.5520      1.00000
    275      -6.5097      1.00000
    276      -6.4930      1.00000
    277      -6.4566      1.00000
    278      -6.4295      1.00000
    279      -6.4209      1.00000
    280      -6.4166      1.00000
    281      -6.4104      1.00000
    282      -6.3950      1.00000
    283      -6.3801      1.00000
    284      -6.3624      1.00000
    285      -6.3600      1.00000
    286      -6.2975      1.00000
    287      -6.2821      1.00000
    288      -6.2677      1.00000
    289      -6.2589      1.00000
    290      -6.2445      1.00000
    291      -6.2321      1.00000
    292      -6.2183      1.00000
    293      -6.1695      1.00000
    294      -6.1681      1.00000
    295      -6.1608      1.00000
    296      -6.1420      1.00000
    297      -6.1191      1.00000
    298      -6.1014      1.00000
    299      -6.0955      1.00000
    300      -6.0800      1.00000
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    302      -6.0183      1.00000
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    304      -5.9460      1.00000
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    306      -5.8695      1.00000
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    311      -5.7413      1.00000
    312      -5.7136      1.00000
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    314      -5.5496      1.00000
    315      -5.4478      1.00000
    316      -5.4145      1.00000
    317      -5.3959      1.00000
    318      -5.3861      1.00000
    319      -5.3786      1.00000
    320      -5.3707      1.00000
    321      -5.3474      1.00000
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    332      -5.0921      1.00000
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    334      -5.0112      1.00000
    335      -4.9919      1.00000
    336      -4.9784      1.00000
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    338      -4.9651      1.00000
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    340      -4.9388      1.00000
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    342      -4.9230      1.00000
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    768      12.3203      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
-14.260  -0.001  -0.014 -13.293  -0.000  -0.013   0.001  -0.002
 -0.001 -14.284  -0.004  -0.000 -13.315  -0.003  -0.001   0.002
 -0.014  -0.004 -14.292  -0.013  -0.003 -13.321   0.001  -0.001
-13.293  -0.000  -0.013 -12.390  -0.000  -0.012   0.001  -0.002
 -0.000 -13.315  -0.003  -0.000 -12.410  -0.003  -0.001   0.002
 -0.013  -0.003 -13.321  -0.012  -0.003 -12.416   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.702
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.003   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.005   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.260  -0.000  -0.014 -13.293  -0.000  -0.013   0.001  -0.002
 -0.000 -14.284  -0.004  -0.000 -13.315  -0.003  -0.001   0.002
 -0.014  -0.004 -14.291  -0.013  -0.003 -13.321   0.001  -0.001
-13.293  -0.000  -0.013 -12.389  -0.000  -0.012   0.001  -0.002
 -0.000 -13.315  -0.003  -0.000 -12.410  -0.003  -0.001   0.002
 -0.013  -0.003 -13.321  -0.012  -0.003 -12.415   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.702
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.005   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.832   0.079  -0.145  -0.837  -0.082   0.132   0.042  -0.001   0.011   0.004   0.011  -0.004  -0.019
  0.079   2.593  -0.018  -0.082  -0.619   0.014  -0.057   0.001  -0.005   0.030  -0.016  -0.001  -0.012
 -0.145  -0.018   2.484   0.132   0.014  -0.516   0.034  -0.001  -0.011  -0.004  -0.011  -0.025   0.008
 -0.837  -0.082   0.132   0.851   0.085  -0.118  -0.047  -0.002  -0.008  -0.005  -0.011   0.004   0.015
 -0.082  -0.619   0.014   0.085   0.656  -0.009   0.063   0.003   0.004  -0.026   0.013   0.001   0.011
  0.132   0.014  -0.516  -0.118  -0.009   0.559  -0.038  -0.002   0.011   0.004   0.009   0.021  -0.006
  0.042  -0.057   0.034  -0.047   0.063  -0.038   0.237   0.013  -0.010   0.007  -0.002  -0.001  -0.012
 -0.001   0.001  -0.001  -0.002   0.003  -0.002   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.011  -0.005  -0.011  -0.008   0.004   0.011  -0.010  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.004   0.030  -0.004  -0.005  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.011  -0.016  -0.011  -0.011   0.013   0.009  -0.002  -0.000   0.001  -0.001   0.011  -0.001   0.002
 -0.004  -0.001  -0.025   0.004   0.001   0.021  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.019  -0.012   0.008   0.015   0.011  -0.006  -0.012  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.007   0.003   0.000  -0.007  -0.003  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.001   0.000  -0.003  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.007  -0.003  -0.000   0.006   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.001  -0.000   0.003   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.001   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.033   0.031   6.098
    2        0.034   6.036   0.032   6.102
    3        0.035   6.038   0.033   6.105
    4        0.034   6.036   0.032   6.103
    5        0.033   6.033   0.031   6.098
    6        0.033   6.034   0.031   6.098
    7        0.034   6.036   0.032   6.103
    8        0.033   6.033   0.031   6.098
    9        0.033   6.033   0.031   6.097
   10        0.033   6.034   0.031   6.098
   11        0.034   6.035   0.032   6.100
   12        0.034   6.035   0.032   6.100
   13        0.033   6.033   0.031   6.096
   14        0.034   6.036   0.033   6.103
   15        0.033   6.035   0.032   6.100
   16        0.033   6.033   0.031   6.097
   17        0.426   0.473   0.000   0.899
   18        0.423   0.468   0.000   0.891
   19        0.423   0.468   0.000   0.891
   20        0.424   0.469   0.000   0.894
   21        0.424   0.468   0.000   0.892
   22        0.424   0.469   0.000   0.892
   23        0.424   0.469   0.000   0.893
   24        0.423   0.468   0.000   0.891
   25        0.424   0.468   0.000   0.892
   26        0.424   0.469   0.000   0.893
   27        0.424   0.470   0.000   0.894
   28        0.424   0.468   0.000   0.891
   29        0.424   0.469   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.466   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.664   1.026   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.664   1.025   0.000   1.689
   37        0.664   1.026   0.000   1.689
   38        0.664   1.027   0.000   1.691
   39        0.664   1.027   0.000   1.691
   40        0.665   1.028   0.000   1.693
   41        0.664   1.026   0.000   1.690
   42        0.664   1.027   0.000   1.691
   43        0.664   1.027   0.000   1.691
   44        0.668   1.033   0.000   1.701
   45        0.664   1.026   0.000   1.690
   46        0.664   1.025   0.000   1.689
   47        0.664   1.026   0.000   1.690
   48        0.668   1.034   0.000   1.702
   49        0.670   1.033   0.000   1.702
   50        0.666   1.027   0.000   1.693
   51        0.665   1.025   0.000   1.690
   52        0.665   1.026   0.000   1.692
   53        0.667   1.032   0.000   1.699
   54        0.665   1.026   0.000   1.692
   55        0.666   1.028   0.000   1.694
   56        0.666   1.027   0.000   1.693
   57        0.665   1.026   0.000   1.691
   58        0.666   1.027   0.000   1.692
   59        0.666   1.028   0.000   1.694
   60        0.665   1.026   0.000   1.691
   61        0.666   1.027   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.027   0.000   1.692
   64        0.669   1.031   0.000   1.700
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.667   1.026   0.000   1.693
   68        0.667   1.026   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.693
   71        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.694
   73        0.667   1.027   0.000   1.695
   74        0.670   1.030   0.000   1.700
   75        0.667   1.027   0.000   1.694
   76        0.667   1.025   0.000   1.692
   77        0.667   1.026   0.000   1.693
   78        0.668   1.028   0.000   1.696
   79        0.667   1.026   0.000   1.693
   80        1.558   3.702   0.000   5.259
   81        1.557   3.698   0.000   5.254
   82        1.557   3.698   0.000   5.255
   83        1.557   3.698   0.000   5.255
   84        1.561   3.652   0.000   5.213
   85        1.557   3.698   0.000   5.255
   86        1.557   3.697   0.000   5.254
   87        1.557   3.698   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.255
   90        1.556   3.697   0.000   5.254
   91        1.556   3.697   0.000   5.253
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.698   0.000   5.255
   95        1.557   3.698   0.000   5.255
   96        1.559   3.737   0.000   5.295
   97        1.558   3.732   0.000   5.291
   98        1.557   3.731   0.000   5.288
   99        1.557   3.728   0.000   5.285
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.729   0.000   5.286
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.731   0.000   5.288
  106        1.558   3.729   0.000   5.286
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.557   3.729   0.000   5.286
  112        1.558   3.706   0.000   5.265
  113        1.561   3.653   0.000   5.215
  114        1.557   3.702   0.000   5.259
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.703   0.000   5.261
  118        1.557   3.703   0.000   5.261
  119        1.557   3.703   0.000   5.260
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.558   3.704   0.000   5.261
  123        1.558   3.704   0.000   5.262
  124        1.557   3.702   0.000   5.259
  125        1.557   3.703   0.000   5.261
  126        1.557   3.702   0.000   5.259
  127        1.557   3.702   0.000   5.260
  128        1.556   3.746   0.000   5.301
  129        1.555   3.744   0.000   5.299
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.748   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.747   0.000   5.302
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.555   3.750   0.000   5.306
  139        1.556   3.747   0.000   5.303
  140        1.556   3.747   0.000   5.302
  141        1.556   3.747   0.000   5.302
  142        1.556   3.753   0.000   5.309
  143        1.556   3.748   0.000   5.304
  144        1.564   3.637   0.000   5.201
  145        1.560   3.692   0.000   5.253
  146        1.559   3.687   0.000   5.246
  147        1.559   3.687   0.000   5.246
  148        1.559   3.687   0.000   5.246
  149        1.559   3.687   0.000   5.246
  150        1.559   3.687   0.000   5.247
  151        1.559   3.687   0.000   5.246
  152        1.559   3.687   0.000   5.246
  153        1.559   3.687   0.000   5.247
  154        1.559   3.688   0.000   5.247
  155        1.560   3.688   0.000   5.247
  156        1.559   3.686   0.000   5.246
  157        1.559   3.688   0.000   5.247
  158        1.559   3.686   0.000   5.245
  159        1.559   3.686   0.000   5.245
  160        1.562   3.725   0.000   5.287
  161        1.561   3.722   0.000   5.284
  162        1.561   3.724   0.000   5.285
  163        1.561   3.723   0.000   5.284
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.725   0.000   5.286
  167        1.561   3.724   0.000   5.286
  168        1.561   3.725   0.000   5.286
  169        1.561   3.724   0.000   5.285
  170        1.561   3.725   0.000   5.286
  171        1.561   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.286
  173        1.561   3.725   0.000   5.286
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.559   3.694   0.000   5.254
  177        1.559   3.694   0.000   5.254
  178        1.564   3.641   0.000   5.205
  179        1.559   3.694   0.000   5.253
  180        1.560   3.694   0.000   5.254
  181        1.560   3.694   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.560   3.694   0.000   5.254
  184        1.559   3.694   0.000   5.254
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.254
  187        1.559   3.694   0.000   5.254
  188        1.559   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.560   3.694   0.000   5.254
  191        1.559   3.694   0.000   5.254
  192        1.559   3.733   0.000   5.293
  193        1.559   3.733   0.000   5.292
  194        1.559   3.731   0.000   5.291
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.292
  198        1.559   3.734   0.000   5.294
  199        1.560   3.734   0.000   5.294
  200        1.560   3.735   0.000   5.295
  201        1.559   3.736   0.000   5.295
  202        1.559   3.733   0.000   5.293
  203        1.559   3.734   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.739   0.000   5.300
  206        1.559   3.733   0.000   5.293
  207        1.560   3.734   0.000   5.293
  208        0.442   0.677   5.760   6.879
--------------------------------------------------
tot        238.785 628.849   6.268 873.902



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000   0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000   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        0.003   0.005   0.000   0.008
   45        0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.006
   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        0.002   0.005   0.000   0.007
   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        0.009   0.102   0.000   0.111
   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   0.002   0.000   0.003
   97        0.000   0.002   0.000   0.002
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000   0.000   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   0.003   0.000   0.003
  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        0.009   0.105   0.000   0.114
  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   0.002   0.000   0.002
  143       -0.000   0.000   0.000   0.000
  144        0.008   0.119   0.000   0.127
  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   0.002   0.000   0.003
  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   0.002   0.000   0.003
  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        0.009   0.122   0.000   0.132
  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   0.001   0.000   0.001
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   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   0.001   0.000   0.001
  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   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.008   0.068   4.205   4.281
--------------------------------------------------
tot          0.056   0.555   4.205   4.815

    FORLOC:  cpu time      0.0166: real time      0.0166
    FORHF :  cpu time    153.8101: real time    154.7212
    FORNL :  cpu time      0.6589: real time      0.6625
    STRESS:  cpu time      2.1233: real time      2.1369
    FORCOR:  cpu time      0.2031: real time      0.2042
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14539.61849-13326.57823-14545.69578   334.56501  -207.05708   905.18113
  Hartree  8687.72148  9767.81246  8659.63960   206.43594  -165.42658   715.28864
  E(xc)   -3263.49483 -3259.43755 -3262.43953    -1.09219    -0.07041     0.20864
  Local   -9989.15260-12265.23809 -9933.23114  -538.83616   379.02825 -1617.68539
  n-local  -528.21604  -580.96151  -546.90840    14.66733     0.31648    -1.72898
  augment   651.40287   658.90159   653.81147    -3.44751    -0.11779    -0.64109
  Kinetic 19626.20749 19644.22331 19630.07435    -8.55186     4.75317    -1.38796
  Fock    -3086.77858 -3084.13492 -3087.29409    -0.65213    -0.88389     0.42922
  -------------------------------------------------------------------------------------
  Total     -44.70831   -48.19255   -34.82313     3.08842    10.54215    -0.33579
  in kB     -23.63464   -25.47655   -18.40893     1.63267     5.57301    -0.17751
  external pressure =      -22.51 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
 -----------------------------------------------------------------------------------------------
   0.375E+01 -.246E+02 0.290E+02   -.407E+01 0.242E+02 -.285E+02   0.237E+00 0.290E+00 -.353E+00
   0.181E+01 -.721E+01 0.183E+02   -.214E+01 0.690E+01 -.179E+02   0.246E+00 0.229E+00 -.304E+00
   -.102E+02 0.188E+02 0.336E+02   0.986E+01 -.189E+02 -.331E+02   0.272E+00 0.131E+00 -.433E+00
   0.376E+01 -.790E+01 0.284E+02   -.402E+01 0.757E+01 -.279E+02   0.198E+00 0.240E+00 -.373E+00
   0.555E+01 -.658E+01 0.299E+02   -.581E+01 0.633E+01 -.293E+02   0.192E+00 0.184E+00 -.402E+00
   0.596E+01 -.460E+01 0.236E+02   -.625E+01 0.432E+01 -.231E+02   0.212E+00 0.207E+00 -.366E+00
   0.799E+01 -.286E+01 0.272E+02   -.834E+01 0.259E+01 -.267E+02   0.263E+00 0.200E+00 -.361E+00
   0.548E+01 -.579E+01 0.271E+02   -.579E+01 0.550E+01 -.266E+02   0.232E+00 0.210E+00 -.373E+00
   -.200E+00 0.251E+01 -.241E+02   0.462E+00 -.222E+01 0.235E+02   -.193E+00 -.218E+00 0.394E+00
   -.522E+00 0.734E+01 -.283E+02   0.792E+00 -.708E+01 0.278E+02   -.196E+00 -.192E+00 0.381E+00
   -.523E+01 0.110E+02 -.230E+02   0.548E+01 -.107E+02 0.225E+02   -.181E+00 -.191E+00 0.399E+00
   -.267E+01 0.638E+01 -.273E+02   0.299E+01 -.608E+01 0.267E+02   -.236E+00 -.220E+00 0.393E+00
   -.867E+01 0.148E+01 -.227E+02   0.899E+01 -.119E+01 0.222E+02   -.240E+00 -.218E+00 0.361E+00
   -.157E+02 0.119E+02 -.547E+02   0.159E+02 -.116E+02 0.540E+02   -.153E+00 -.234E+00 0.498E+00
   -.332E+01 0.851E+01 -.268E+02   0.366E+01 -.821E+01 0.263E+02   -.246E+00 -.228E+00 0.385E+00
   -.625E+01 0.221E+01 -.274E+02   0.652E+01 -.195E+01 0.269E+02   -.196E+00 -.195E+00 0.372E+00
   -.144E+02 -.359E+01 -.564E+01   0.134E+02 0.336E+01 0.489E+01   0.968E+00 0.255E+00 0.788E+00
   -.123E+02 -.699E+01 -.605E+01   0.116E+02 0.631E+01 0.520E+01   0.769E+00 0.739E+00 0.883E+00
   -.121E+02 -.754E+01 -.630E+01   0.114E+02 0.682E+01 0.551E+01   0.788E+00 0.791E+00 0.818E+00
   -.106E+02 -.820E+01 -.480E+01   0.101E+02 0.749E+01 0.411E+01   0.433E+00 0.779E+00 0.712E+00
   -.115E+02 -.682E+01 -.729E+01   0.108E+02 0.621E+01 0.642E+01   0.761E+00 0.671E+00 0.902E+00
   -.116E+02 -.603E+01 -.513E+01   0.108E+02 0.536E+01 0.437E+01   0.792E+00 0.725E+00 0.790E+00
   -.121E+02 -.680E+01 -.538E+01   0.113E+02 0.616E+01 0.463E+01   0.817E+00 0.695E+00 0.769E+00
   0.126E+02 0.773E+01 0.638E+01   -.119E+02 -.706E+01 -.554E+01   -.796E+00 -.736E+00 -.873E+00
   0.130E+02 0.532E+01 0.560E+01   -.122E+02 -.471E+01 -.483E+01   -.792E+00 -.663E+00 -.788E+00
   0.142E+02 0.631E+01 0.906E+01   -.136E+02 -.569E+01 -.851E+01   -.702E+00 -.679E+00 -.567E+00
   0.131E+02 0.866E+01 0.493E+01   -.123E+02 -.799E+01 -.416E+01   -.802E+00 -.731E+00 -.801E+00
   0.119E+02 0.729E+01 0.473E+01   -.111E+02 -.659E+01 -.403E+01   -.868E+00 -.760E+00 -.731E+00
   0.101E+02 0.163E+01 0.260E+01   -.931E+01 -.101E+01 -.179E+01   -.796E+00 -.681E+00 -.838E+00
   0.124E+02 0.695E+01 0.709E+01   -.116E+02 -.627E+01 -.635E+01   -.926E+00 -.743E+00 -.765E+00
   0.113E+02 0.913E+01 0.298E+01   -.105E+02 -.857E+01 -.227E+01   -.844E+00 -.608E+00 -.731E+00
   -.191E+02 -.136E+02 -.184E+02   0.212E+02 0.137E+02 0.180E+02   -.207E+01 -.128E+00 0.418E+00
   -.171E+02 -.181E+02 -.213E+02   0.192E+02 0.185E+02 0.207E+02   -.209E+01 -.320E+00 0.538E+00
   -.224E+02 -.118E+02 -.118E+02   0.246E+02 0.119E+02 0.113E+02   -.211E+01 -.151E+00 0.551E+00
   -.190E+02 -.588E+01 -.227E+02   0.212E+02 0.602E+01 0.222E+02   -.219E+01 -.143E+00 0.525E+00
   -.188E+02 -.108E+02 -.183E+02   0.209E+02 0.111E+02 0.177E+02   -.208E+01 -.265E+00 0.623E+00
   -.185E+02 -.140E+02 -.176E+02   0.207E+02 0.144E+02 0.171E+02   -.217E+01 -.320E+00 0.509E+00
   -.177E+02 -.123E+02 -.160E+02   0.198E+02 0.126E+02 0.154E+02   -.209E+01 -.331E+00 0.580E+00
   -.179E+02 -.104E+02 -.184E+02   0.201E+02 0.107E+02 0.178E+02   -.210E+01 -.308E+00 0.544E+00
   0.263E+02 0.108E+02 0.190E+02   -.289E+02 -.111E+02 -.184E+02   0.251E+01 0.291E+00 -.546E+00
   0.206E+02 0.121E+02 0.189E+02   -.227E+02 -.124E+02 -.182E+02   0.201E+01 0.278E+00 -.750E+00
   0.190E+02 0.142E+02 0.186E+02   -.212E+02 -.144E+02 -.181E+02   0.208E+01 0.205E+00 -.564E+00
   0.193E+02 0.123E+02 0.182E+02   -.214E+02 -.126E+02 -.178E+02   0.203E+01 0.316E+00 -.452E+00
   -.562E+00 0.842E+01 0.193E+02   -.198E+01 -.929E+01 -.184E+02   0.249E+01 0.863E+00 -.895E+00
   0.185E+02 0.116E+02 0.173E+02   -.206E+02 -.120E+02 -.168E+02   0.206E+01 0.306E+00 -.524E+00
   0.187E+02 0.114E+02 0.187E+02   -.209E+02 -.116E+02 -.180E+02   0.207E+01 0.254E+00 -.640E+00
   0.185E+02 0.114E+02 0.174E+02   -.206E+02 -.117E+02 -.168E+02   0.211E+01 0.282E+00 -.594E+00
   -.723E+01 0.517E+01 -.220E+02   0.970E+01 -.533E+01 0.197E+02   -.244E+01 0.155E+00 0.230E+01
   0.563E+01 0.502E+01 -.386E+02   -.266E+01 -.522E+01 0.360E+02   -.293E+01 0.207E+00 0.252E+01
   -.981E+01 0.119E+02 -.227E+02   0.121E+02 -.117E+02 0.202E+02   -.224E+01 -.190E+00 0.252E+01
   -.918E+01 0.892E+01 -.269E+02   0.114E+02 -.884E+01 0.243E+02   -.222E+01 -.742E-01 0.262E+01
   -.841E+01 0.825E+01 -.253E+02   0.107E+02 -.813E+01 0.228E+02   -.220E+01 -.120E+00 0.255E+01
   -.129E+02 0.726E+01 -.292E+02   0.148E+02 -.727E+01 0.263E+02   -.185E+01 -.578E-02 0.289E+01
   -.673E+01 0.103E+02 -.244E+02   0.907E+01 -.101E+02 0.218E+02   -.229E+01 -.190E+00 0.263E+01
   -.749E+01 0.102E+02 -.250E+02   0.979E+01 -.100E+02 0.224E+02   -.227E+01 -.219E+00 0.252E+01
   0.128E+02 -.136E+02 0.268E+02   -.151E+02 0.135E+02 -.242E+02   0.229E+01 0.166E+00 -.257E+01
   0.919E+01 -.913E+01 0.231E+02   -.115E+02 0.902E+01 -.206E+02   0.228E+01 0.111E+00 -.243E+01
   0.910E+01 -.326E+01 0.245E+02   -.115E+02 0.296E+01 -.219E+02   0.237E+01 0.301E+00 -.257E+01
   0.716E+01 -.972E+01 0.275E+02   -.964E+01 0.948E+01 -.250E+02   0.244E+01 0.234E+00 -.248E+01
   0.217E+01 -.166E+02 0.249E+02   -.452E+01 0.163E+02 -.224E+02   0.230E+01 0.276E+00 -.255E+01
   0.725E+01 -.860E+01 0.237E+02   -.956E+01 0.846E+01 -.211E+02   0.228E+01 0.136E+00 -.258E+01
   0.751E+01 -.679E+01 0.258E+02   -.977E+01 0.663E+01 -.231E+02   0.223E+01 0.151E+00 -.262E+01
   0.791E+01 -.976E+01 0.262E+02   -.101E+02 0.959E+01 -.236E+02   0.219E+01 0.172E+00 -.260E+01
   0.272E+01 -.225E+02 0.824E+01   -.596E+01 0.212E+02 -.598E+01   0.319E+01 0.128E+01 -.224E+01
   0.319E+00 -.991E+01 -.154E+02   -.361E+01 0.809E+01 0.176E+02   0.324E+01 0.179E+01 -.225E+01
   0.330E+00 -.141E+02 -.119E+02   -.355E+01 0.122E+02 0.139E+02   0.315E+01 0.185E+01 -.188E+01
   0.167E+01 -.181E+02 -.136E+02   -.487E+01 0.161E+02 0.155E+02   0.316E+01 0.204E+01 -.186E+01
   0.565E+00 -.190E+02 -.114E+02   -.376E+01 0.170E+02 0.133E+02   0.314E+01 0.195E+01 -.190E+01
   0.192E+01 -.156E+02 -.139E+02   -.506E+01 0.137E+02 0.159E+02   0.308E+01 0.189E+01 -.196E+01
   0.138E+01 -.147E+02 -.112E+02   -.468E+01 0.128E+02 0.132E+02   0.325E+01 0.191E+01 -.198E+01
   0.836E+00 -.176E+02 -.124E+02   -.410E+01 0.157E+02 0.144E+02   0.320E+01 0.187E+01 -.194E+01
   0.144E+00 0.151E+02 0.140E+02   0.309E+01 -.132E+02 -.159E+02   -.317E+01 -.189E+01 0.183E+01
   -.558E+00 0.156E+02 0.110E+02   0.374E+01 -.136E+02 -.129E+02   -.312E+01 -.194E+01 0.192E+01
   0.141E+02 0.262E+02 0.222E+02   -.106E+02 -.244E+02 -.242E+02   -.348E+01 -.172E+01 0.191E+01
   -.887E+00 0.166E+02 0.114E+02   0.416E+01 -.149E+02 -.134E+02   -.322E+01 -.171E+01 0.201E+01
   -.173E+01 0.150E+02 0.130E+02   0.503E+01 -.130E+02 -.150E+02   -.324E+01 -.195E+01 0.194E+01
   -.208E+01 0.156E+02 0.816E+01   0.536E+01 -.137E+02 -.102E+02   -.325E+01 -.186E+01 0.201E+01
   -.423E+01 0.215E+02 0.155E+02   0.728E+01 -.194E+02 -.173E+02   -.301E+01 -.214E+01 0.168E+01
   -.807E+00 0.172E+02 0.128E+02   0.402E+01 -.152E+02 -.147E+02   -.316E+01 -.201E+01 0.188E+01
   0.685E+02 0.652E+02 -.186E+02   -.811E+02 -.785E+02 0.252E+02   0.102E+02 0.108E+02 -.534E+01
   0.651E+02 0.651E+02 -.212E+02   -.776E+02 -.780E+02 0.278E+02   0.101E+02 0.105E+02 -.533E+01
   0.652E+02 0.673E+02 -.191E+02   -.779E+02 -.802E+02 0.257E+02   0.103E+02 0.105E+02 -.535E+01
   0.645E+02 0.658E+02 -.194E+02   -.771E+02 -.785E+02 0.260E+02   0.102E+02 0.103E+02 -.535E+01
   -.235E+02 0.928E+02 -.375E+02   0.872E+01 -.107E+03 0.440E+02   0.121E+02 0.118E+02 -.531E+01
   0.623E+02 0.659E+02 -.208E+02   -.749E+02 -.789E+02 0.275E+02   0.101E+02 0.106E+02 -.547E+01
   0.635E+02 0.630E+02 -.208E+02   -.762E+02 -.758E+02 0.275E+02   0.103E+02 0.104E+02 -.547E+01
   0.638E+02 0.644E+02 -.217E+02   -.765E+02 -.773E+02 0.283E+02   0.102E+02 0.105E+02 -.531E+01
   -.653E+02 -.656E+02 0.179E+02   0.781E+02 0.784E+02 -.245E+02   -.104E+02 -.105E+02 0.534E+01
   -.654E+02 -.744E+02 0.148E+02   0.782E+02 0.866E+02 -.214E+02   -.104E+02 -.991E+01 0.535E+01
   -.679E+02 -.642E+02 0.232E+02   0.806E+02 0.768E+02 -.296E+02   -.103E+02 -.102E+02 0.515E+01
   -.686E+02 -.513E+02 0.112E+02   0.814E+02 0.637E+02 -.178E+02   -.103E+02 -.100E+02 0.540E+01
   -.636E+02 -.625E+02 0.209E+02   0.763E+02 0.753E+02 -.274E+02   -.102E+02 -.104E+02 0.531E+01
   -.626E+02 -.690E+02 0.225E+02   0.752E+02 0.823E+02 -.294E+02   -.102E+02 -.108E+02 0.558E+01
   -.606E+02 -.681E+02 0.257E+02   0.731E+02 0.812E+02 -.325E+02   -.102E+02 -.107E+02 0.559E+01
   -.617E+02 -.631E+02 0.192E+02   0.743E+02 0.760E+02 -.257E+02   -.102E+02 -.105E+02 0.529E+01
   -.328E+02 -.550E+02 -.758E+02   0.404E+02 0.627E+02 0.917E+02   -.619E+01 -.626E+01 -.129E+02
   -.161E+02 -.456E+02 -.104E+03   0.212E+02 0.539E+02 0.121E+03   -.418E+01 -.667E+01 -.141E+02
   -.337E+02 -.423E+02 -.840E+02   0.409E+02 0.503E+02 0.100E+03   -.589E+01 -.646E+01 -.130E+02
   -.291E+02 -.503E+02 -.899E+02   0.359E+02 0.586E+02 0.106E+03   -.553E+01 -.671E+01 -.132E+02
   -.304E+02 -.499E+02 -.873E+02   0.376E+02 0.579E+02 0.103E+03   -.580E+01 -.648E+01 -.131E+02
   -.332E+02 -.454E+02 -.909E+02   0.408E+02 0.530E+02 0.107E+03   -.614E+01 -.617E+01 -.131E+02
   -.273E+02 -.444E+02 -.850E+02   0.343E+02 0.524E+02 0.101E+03   -.571E+01 -.645E+01 -.130E+02
   -.311E+02 -.466E+02 -.862E+02   0.385E+02 0.544E+02 0.102E+03   -.604E+01 -.636E+01 -.128E+02
   0.333E+02 0.439E+02 0.909E+02   -.402E+02 -.521E+02 -.107E+03   0.561E+01 0.659E+01 0.131E+02
   0.325E+02 0.463E+02 0.839E+02   -.398E+02 -.542E+02 -.999E+02   0.591E+01 0.641E+01 0.130E+02
   0.445E+02 0.585E+02 0.912E+02   -.532E+02 -.669E+02 -.107E+03   0.698E+01 0.678E+01 0.129E+02
   0.336E+02 0.465E+02 0.870E+02   -.413E+02 -.543E+02 -.103E+03   0.630E+01 0.631E+01 0.128E+02
   0.251E+02 0.398E+02 0.889E+02   -.322E+02 -.478E+02 -.105E+03   0.576E+01 0.644E+01 0.128E+02
   0.297E+02 0.474E+02 0.810E+02   -.372E+02 -.553E+02 -.969E+02   0.602E+01 0.638E+01 0.129E+02
   0.291E+02 0.514E+02 0.890E+02   -.364E+02 -.593E+02 -.105E+03   0.592E+01 0.641E+01 0.129E+02
   0.295E+02 0.466E+02 0.884E+02   -.366E+02 -.546E+02 -.105E+03   0.577E+01 0.648E+01 0.130E+02
   -.104E+03 -.506E+01 0.103E+02   0.121E+03 0.745E+01 -.126E+02   -.142E+02 -.195E+01 0.190E+01
   -.643E+02 -.121E+02 -.768E+02   0.844E+02 0.128E+02 0.737E+02   -.163E+02 -.554E+00 0.266E+01
   -.103E+03 -.107E+01 0.104E+02   0.120E+03 0.288E+01 -.129E+02   -.141E+02 -.148E+01 0.201E+01
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 -----------------------------------------------------------------------------------------------
   0.629E+00 -.190E+01 0.279E+01   0.128E-12 -.142E-13 -.592E-12   -.686E+00 0.156E+01 -.253E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59788      2.65542      4.96922        -0.000684      0.000062     -0.001339
      1.61408     -1.00639     11.87251         0.000095      0.002190      0.000901
      1.80963     10.15964      4.97187         0.000672      0.002043     -0.001589
     -0.17896      6.50736     11.86858        -0.000523      0.000399     -0.000916
     10.93020      2.64477      4.97970        -0.001229     -0.000139     -0.001161
      8.94842     -1.00405     11.85528        -0.001327     -0.000852     -0.000525
      9.13353     10.14788      4.98688        -0.000877     -0.001609     -0.000439
      7.14077      6.51389     11.84245        -0.001262     -0.000028      0.000448
     -0.06185      1.22939      1.89160         0.000488     -0.000109      0.000591
     -2.03891     -2.43988      8.79187         0.002484     -0.000035     -0.000456
     -1.87431      8.72786      1.89149         0.001309      0.000400      0.000394
     -3.84931      5.09178      8.78346         0.000339      0.000633      0.001373
      7.26058      1.22239      1.91179         0.000354     -0.001548      0.000142
      5.29166     -2.42096      8.77996         0.001642     -0.000138      0.000964
      5.46703      8.74001      1.89714         0.001283     -0.000291     -0.000465
      3.46924      5.08480      8.78453         0.000129     -0.000423      0.001445
      1.86456     -5.25128     12.33764        -0.001169     -0.002721      0.001926
      2.03420      5.94560      5.46952        -0.001564     -0.000665      0.000149
      0.05551      2.29486     12.33840         0.002190      0.002364      0.004066
     11.19377     -1.59479      5.45830        -0.004697      0.002016      0.000636
      9.17693     -5.23538     12.33574        -0.004400      0.000894     -0.000077
      9.36198      5.93498      5.46085        -0.001704      0.001813     -0.000045
      7.38126      2.28281     12.34226        -0.000878      0.000408      0.001875
     -0.29917      5.45008      1.42003        -0.002265     -0.002222     -0.001887
     -2.27977      1.81233      8.29632        -0.000736      0.003507      0.002122
     -2.11730     12.96160      1.40480         0.000108     -0.001778      0.005911
     -4.09258      9.29681      8.30133         0.002075     -0.004543      0.001242
      7.02031      5.44484      1.42646        -0.002090      0.001509      0.000823
      5.03902      1.78538      8.30515         0.000283     -0.002303     -0.001966
      5.22830     12.96349      1.41713        -0.001022     -0.001925      0.000577
      3.23115      9.33191      8.28684         0.001208     -0.003216      0.009017
      3.82989      5.40579      1.16528         0.000971      0.000355      0.000192
      1.83691      1.75920      8.06693         0.004946     -0.000096      0.001707
      2.02636     12.90928      1.17637         0.000038     -0.007617      0.008908
      0.03026      9.29053      8.02885         0.002100      0.000465      0.000277
     11.15653      5.39159      1.17471        -0.007734     -0.000113     -0.012811
      9.18540      1.74501      8.06156        -0.015050     -0.001455      0.010648
      9.34902     12.91588      1.16327         0.013566     -0.005027      0.000871
      7.36555      9.24880      8.06378         0.016531     -0.017317      0.003589
     -0.27573     -1.52139      5.71645         0.015652      0.002029     -0.006053
     -2.27868     -5.16750     12.56394        -0.008846      0.005003     -0.005965
     -2.09709      5.98385      5.70735         0.001316      0.008292     -0.004863
     -4.07438      2.34039     12.58273        -0.003746      0.002230      0.015806
      7.11162     -1.53862      5.71618        -0.013623     -0.007630     -0.010486
      5.05089     -5.18490     12.59010         0.011299     -0.014487     -0.008352
      5.22682      5.98766      5.71454        -0.002318      0.005478     -0.006778
      3.24866      2.34339     12.58326         0.004272     -0.006347     -0.005869
      3.77661      2.43341      1.04491        -0.003180     -0.001996      0.000316
      1.75193     -1.21635      8.02813         0.007250      0.005541      0.004842
      1.97513      9.93009      1.07501        -0.000574      0.001687     -0.000287
     -0.02110      6.30227      7.95622        -0.000741      0.002156     -0.001587
     11.10407      2.40643      1.07830         0.014869     -0.001938     -0.005782
      9.17279     -1.23775      7.96900        -0.007651     -0.012963      0.003516
      9.30006      9.92953      1.07448         0.012222     -0.001186      0.002184
      7.31521      6.27015      7.95611        -0.002070      0.004497      0.006528
     -0.23070      1.45984      5.80799         0.010161      0.005211     -0.017825
     -2.22279     -2.18727     12.67657        -0.003782      0.002766      0.011859
     -2.06139      8.96403      5.79540        -0.004713      0.002062      0.000894
     -4.02615      5.31761     12.68461        -0.002100     -0.009146      0.001583
      7.08945      1.44674      5.81675        -0.007040      0.003395      0.002271
      5.10080     -2.20114     12.69081        -0.002025     -0.004757      0.006549
      5.29006      8.97335      5.80495         0.001404     -0.011546     -0.005483
      3.29645      5.32800     12.67401        -0.008556      0.001801      0.009214
      3.62447     -0.17957      2.70036        -0.001110     -0.004614     -0.006368
      1.63225     -3.85003      9.62969        -0.002721      0.004668     -0.001934
      1.83188      7.32076      2.74310        -0.011859     -0.004446      0.003764
     -0.15331      3.69466      9.62221         0.005390      0.011432      0.005400
     10.95752     -0.20401      2.74383        -0.002528     -0.003959     -0.013790
      8.97585     -3.85193      9.62340        -0.009898      0.010699      0.012506
      9.15646      7.31655      2.74289        -0.003833      0.006396     -0.001642
      7.17331      3.65816      9.62488        -0.008527     -0.000139      0.006599
     -0.09229      4.06860      4.13970         0.012518     -0.005063     -0.014540
     -2.07635      0.42439     11.01117         0.013733      0.004070      0.027258
     -1.92558     11.55269      4.11761         0.006306      0.003272     -0.006661
     -3.87975      7.92822     11.01724        -0.006448      0.000228      0.014499
      7.22434      4.06215      4.14687         0.001944     -0.003675     -0.001721
      5.24860      0.41130     11.02480        -0.018579      0.016507      0.008641
      5.48942     11.57439      4.12565        -0.009105      0.010938     -0.027510
      3.44524      7.93797     11.00616        -0.003074     -0.005815      0.004932
     -1.79469     -1.97849      5.84344        -0.001333     -0.002177      0.000331
     -3.80214     -5.61846     12.70512         0.004908      0.001686     -0.002140
     -3.62283      5.53968      5.84262        -0.003596     -0.001499      0.001867
     -5.60057      1.89757     12.72065         0.006777     -0.002326     -0.002191
      5.61171     -2.05392      5.87492         0.003841      0.002677     -0.002314
      3.52870     -5.64119     12.72758        -0.003907     -0.001474     -0.001455
      3.69951      5.54885      5.85558        -0.000580     -0.001215     -0.000551
      1.72239      1.90023     12.71872        -0.004014     -0.000102     -0.000500
      5.35705      5.84692      1.03389         0.000460     -0.001126      0.002961
      3.37071      2.17214      7.93055        -0.005319      0.002426     -0.000607
      3.55528     13.34470      1.04623         0.002758      0.003136      0.000900
      1.56263      9.71533      7.89517        -0.005671     -0.000209      0.001858
     12.68236      5.83760      1.04000         0.003592      0.000840      0.000591
     10.70436      2.20886      7.91205         0.012864      0.002464      0.002826
     10.87249     13.36555      1.01779        -0.008249      0.000447      0.001470
      8.89146      9.69205      7.92807        -0.010197      0.000910      0.000257
      3.90128      1.37438      2.26287        -0.001422      0.004019      0.000867
      1.82717     -2.25891      9.26732         0.000062     -0.003102      0.003310
      2.09810      8.88510      2.31230         0.001535      0.000072      0.000949
      0.09601      5.26741      9.20534        -0.002195     -0.001566      0.003186
     11.22284      1.36345      2.31911        -0.000775      0.000462      0.000598
      9.27944     -2.29014      9.20200         0.001905     -0.001526     -0.004203
      9.41691      8.88307      2.31246         0.000895     -0.001106     -0.001189
      7.44318      5.22047      9.18903         0.000506     -0.005392      0.003360
     -0.34699      2.50109      4.56605        -0.001571     -0.007857      0.011277
     -2.34433     -1.14020     11.44092         0.000379      0.005283     -0.005236
     -2.22530      9.99554      4.54826        -0.002124     -0.006174      0.004445
     -4.16020      6.36848     11.45399        -0.002548      0.000749     -0.001618
      6.96659      2.49596      4.58040         0.002204     -0.004828      0.002860
      4.97604     -1.15187     11.45681        -0.002812     -0.002019     -0.002228
      5.19403     10.01622      4.56165         0.000162     -0.005004      0.002665
      3.17950      6.37009     11.43167        -0.000536      0.006400     -0.004662
      5.03925      2.35738      0.09245         0.002535     -0.002421     -0.000122
      3.05406     -1.31963      7.12768         0.000721     -0.002190     -0.000511
      3.23433      9.85871      0.11194         0.008942     -0.002834     -0.008611
      1.24000      6.21663      6.99660         0.001974      0.000980     -0.000799
     12.36194      2.31982      0.11363        -0.007267      0.002462      0.006806
     10.42325     -1.32868      6.99794         0.007990     -0.003599     -0.008283
     10.55976      9.84367      0.11368        -0.003016     -0.002800      0.004202
      8.57022      6.19907      6.98886         0.006456     -0.006323     -0.002999
     -1.49162      1.54497      6.76665        -0.007923      0.003382      0.003498
     -3.47625     -2.11074     13.64733         0.004105      0.000491     -0.005476
     -3.31171      9.03036      6.76917         0.003504     -0.000945     -0.002844
     -5.28748      5.38003     13.64344        -0.000400      0.001938     -0.005132
      5.82594      1.51814      6.77427         0.006657     -0.002951     -0.006250
      3.84710     -2.12355     13.65962         0.004716     -0.001112     -0.007589
      4.02475      9.06721      6.75792        -0.000296      0.000924     -0.001490
      2.03634      5.41285     13.63517         0.007113     -0.002385     -0.006403
      4.85721     -1.07442      2.12100        -0.000429      0.003242      0.000987
      2.87507     -4.67243      8.96382        -0.000182      0.000316      0.000415
      3.05759      6.45046      2.11344        -0.001414      0.001027     -0.000165
      1.08284      2.84484      8.98486         0.000190      0.003127      0.001242
     12.18230     -1.07467      2.11362        -0.005590      0.004808      0.008088
     10.19500     -4.74364      9.01255         0.001413      0.000194      0.001649
     10.38262      6.44279      2.11707         0.003243     -0.004630      0.000302
      8.40316      2.78048      9.01275         0.009568     -0.011061     -0.008082
     -1.32458      4.93288      4.76460        -0.006892      0.005503      0.001437
     -3.30628      1.29225     11.63562         0.007113     -0.006034     -0.007851
     -3.09602     12.46959      4.77669        -0.005079      0.011526      0.003935
     -5.10226      8.82106     11.62292         0.005777     -0.001205     -0.001501
      5.99554      4.93371      4.77086        -0.005439      0.003661      0.003095
      4.02349      1.29304     11.64159         0.004690     -0.004037     -0.002878
      4.30035     12.48752      4.75215         0.002158     -0.005070     -0.000391
      2.22341      8.80892     11.64065        -0.009585      0.008928      0.009854
      3.69109     -0.16111      4.30135        -0.000428      0.001153      0.005982
      1.74146     -3.92477     11.22133        -0.001159     -0.000033      0.002471
      1.92124      7.27353      4.34119        -0.000388      0.003213     -0.006283
     -0.06354      3.63175     11.21985         0.000396      0.000237      0.000036
     11.04710     -0.25974      4.34127         0.001192     -0.001738      0.013884
      9.04403     -3.89738     11.22271        -0.000672     -0.000503     -0.003069
      9.24578      7.26964      4.34083        -0.000966     -0.003648      0.008430
      7.25326      3.61706     11.22338        -0.002338     -0.001131     -0.004343
     -0.17661      4.11661      2.54088         0.000899      0.000029      0.005458
     -2.15982      0.47619      9.41400         0.001639      0.003619     -0.016181
     -2.02661     11.62393      2.52331         0.002515      0.000753      0.000881
     -3.95936      7.96208      9.41895        -0.002227      0.007656     -0.021313
      7.13299      4.11027      2.54839         0.001232     -0.001026      0.000506
      5.16731      0.45406      9.42659         0.000112     -0.000698     -0.003224
      5.38846     11.62302      2.52739         0.002133     -0.005684      0.017656
      3.35188      7.99718      9.40907         0.001538      0.001617     -0.011914
      3.66925      3.89696      1.74600         0.000857      0.000671     -0.000704
      1.63432      0.26773      8.68531        -0.000351      0.003034     -0.003138
      1.86305     11.40154      1.76212         0.001727      0.009864     -0.003864
     -0.13924      7.78416      8.62044        -0.001367      0.005718     -0.000520
     11.00113      3.88172      1.75813        -0.001082     -0.000152      0.002747
      9.06682      0.23479      8.65280         0.001120      0.002585     -0.001508
      9.19855     11.40684      1.74924         0.000137     -0.001362     -0.002486
      7.20845      7.73910      8.64814         0.001401      0.008950     -0.005876
     -0.12214     -0.01440      5.12737        -0.003263     -0.000975      0.003289
     -2.12466     -3.65633     11.98157         0.002287     -0.009297     -0.000125
     -1.93783      7.49039      5.11755        -0.000684     -0.004017      0.001538
     -3.90946      3.84775     11.99590        -0.002183      0.005260      0.002189
      7.20297     -0.02443      5.13062         0.005432      0.000073     -0.001654
      5.20204     -3.67482     12.00734        -0.001577      0.007695      0.000147
      5.38772      7.49580      5.12839        -0.001981      0.000331      0.004881
      3.40384      3.85197     11.99681         0.000754      0.003329     -0.001287
      1.31239      4.53885      4.73199         0.002400      0.002014      0.005807
     -0.66984      0.88929     11.60397        -0.014125     -0.006145     -0.008704
     -0.48620     11.95595      4.68246         0.000952     -0.002874      0.001664
     -2.46902      8.37733     11.61253         0.002402      0.001036      0.000967
      8.63467      4.52894      4.72806         0.001494     -0.000303      0.001213
      6.65890      0.87229     11.61164         0.002079     -0.000996     -0.000345
      6.90484     12.01883      4.71394         0.003107      0.002158      0.003857
      4.85642      8.39586     11.59287         0.004644      0.002208      0.002406
      2.22013     -0.66428      2.12159        -0.000492     -0.000860     -0.000684
      0.23352     -4.33531      9.03687         0.001822      0.001925      0.000908
      0.42157      6.85662      2.15817         0.008704      0.007223      0.002615
     -1.55712      3.21971      9.03229        -0.004853     -0.001535     -0.003429
      9.54729     -0.66392      2.15522         0.004253     -0.000143      0.003377
      7.56562     -4.29811      9.02166         0.001126     -0.004169     -0.003374
      7.74571      6.85134      2.16097        -0.000327     -0.002361     -0.000137
      5.76618      3.19422      9.03360         0.004305      0.002119     -0.000919
      1.16686      1.76417      6.58189        -0.004185      0.003902     -0.001155
     -0.82053     -1.87847     13.44247        -0.003034      0.001166     -0.002806
     -0.66119      9.30350      6.55170        -0.001372      0.001779     -0.002719
     -2.62787      5.63142     13.45595        -0.007785      0.002909     -0.004250
      8.48759      1.75470      6.58903         0.003609      0.000338     -0.001595
      6.50444     -1.89261     13.45346        -0.003802      0.000340      0.002954
      6.68534      9.27171      6.58435        -0.005169      0.002660     -0.004559
      4.69342      5.63742     13.44464        -0.005999      0.000066     -0.004033
      2.37475      2.12440      0.28311         0.004677      0.000584      0.007611
      0.38905     -1.53141      7.20295        -0.004859     -0.000351     -0.006671
      0.57708      9.61977      0.30453        -0.003080     -0.002379     -0.006517
     -1.41535      5.97161      7.18621         0.004047      0.000510      0.003262
      9.70407      2.09804      0.31076        -0.003675     -0.000392     -0.000694
      7.78066     -1.53762      7.19582         0.014342     -0.001134      0.013436
      7.89985      9.62499      0.30482         0.000725     -0.001489      0.000956
      5.91282      5.96401      7.19193        -0.002387     -0.003475      0.000311
      3.85238     -1.57986      5.47807         0.001110      0.000832      0.000044
 -----------------------------------------------------------------------------------
    total drift:                               -0.019081     -0.084533     -0.083725


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2096.75221969 eV

  energy  without entropy=    -2096.75221969  energy(sigma->0) =    -2096.75221969

 d Force =-0.1981975E-04[-0.203E-03, 0.164E-03]  d Energy =-0.2664512E-04 0.683E-05
 d Force =-0.6041349E-01[-0.610E-01,-0.598E-01]  d Ewald  =-0.6041363E-01 0.141E-06


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


    POTLOK:  cpu time      2.9130: real time      2.9271


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.864E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1400
 eigenvalue spectrum of G is  0.1400  0.1400


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


    WAVPRE:  cpu time      0.0203: real time      0.0402
    FEWALD:  cpu time      0.0132: real time      0.0133
    ORTHCH:  cpu time      0.6862: real time      0.6916
    POTLOK:  cpu time      2.9128: real time      2.9278
    EDDIAG:  cpu time     83.4969: real time     83.9502
    CHARGE:  cpu time      0.2522: real time      0.2534
 writing wavefunctions
     LOOP+:  cpu time   1787.4695: real time   1806.6496


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




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


    POTLOK:  cpu time      0.2236: real time      0.2248
    SETDIJ:  cpu time      2.6856: real time      2.6992
    TRIAL :  cpu time     87.4282: real time     87.9836
    CORREC:  cpu time     86.8728: real time     87.3578
    CHARGE:  cpu time      0.2692: real time      0.2705
    --------------------------------------------
      LOOP:  cpu time    177.4951: real time    178.5519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8230498E-03  (-0.7700019E-03)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0819615 magnetization       3.6256634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27115.16282997
  -exchange      EXHF   =      4805.14144073
  -V(xc)+E(xc)   XCENC  =      1969.56419903
  PAW double counting   =    318973.24941360  -318095.95040248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.12176252
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75139592 eV

  energy without entropy =    -2096.75139592  energy(sigma->0) =    -2096.75139592
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2251: real time      0.2261
    SETDIJ:  cpu time      2.6893: real time      2.6991
    TRIAL :  cpu time     98.8545: real time     99.8788
    CORREC:  cpu time     86.9074: real time     87.3163
    CHARGE:  cpu time      0.2519: real time      0.2530
    --------------------------------------------
      LOOP:  cpu time    188.9296: real time    190.3761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7699888E-03  (-0.1254337E-03)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0820264 magnetization       3.6256435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27115.14921351
  -exchange      EXHF   =      4805.14025148
  -V(xc)+E(xc)   XCENC  =      1969.56368649
  PAW double counting   =    318971.93340493  -318094.63466702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.13417396
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75216591 eV

  energy without entropy =    -2096.75216591  energy(sigma->0) =    -2096.75216591
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2248: real time      0.2259
    SETDIJ:  cpu time      2.6822: real time      2.6928
    TRIAL :  cpu time     87.0655: real time     87.5038
    CORREC:  cpu time     86.8993: real time     87.3456
    CHARGE:  cpu time      0.2677: real time      0.2696
    --------------------------------------------
      LOOP:  cpu time    177.1515: real time    178.0511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1254346E-03  (-0.2437546E-04)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0820451 magnetization       3.6256521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27115.16561079
  -exchange      EXHF   =      4805.14191700
  -V(xc)+E(xc)   XCENC  =      1969.56444312
  PAW double counting   =    318972.96906660  -318095.66994328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.12070967
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75229134 eV

  energy without entropy =    -2096.75229134  energy(sigma->0) =    -2096.75229134
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2229: real time      0.2240
    SETDIJ:  cpu time      2.6883: real time      2.6990
    TRIAL :  cpu time     85.8053: real time     86.2381
    CORREC:  cpu time     86.7815: real time     87.2247
    CHARGE:  cpu time      0.2519: real time      0.2531
    --------------------------------------------
      LOOP:  cpu time    175.7512: real time    176.6435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2436988E-04  (-0.5403547E-05)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0820301 magnetization       3.6256592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27115.16125234
  -exchange      EXHF   =      4805.14169890
  -V(xc)+E(xc)   XCENC  =      1969.56434117
  PAW double counting   =    318973.27769205  -318095.97882531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.12451585
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75231571 eV

  energy without entropy =    -2096.75231571  energy(sigma->0) =    -2096.75231571
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2224: real time      0.2236
    SETDIJ:  cpu time      2.6866: real time      2.6973
    TRIAL :  cpu time     85.8424: real time     86.2956
    CORREC:  cpu time     86.8407: real time     87.3420
    CHARGE:  cpu time      0.2678: real time      0.2691
    --------------------------------------------
      LOOP:  cpu time    175.8612: real time    176.8407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5404518E-05  (-0.1716795E-05)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0820264 magnetization       3.6256598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27115.15984039
  -exchange      EXHF   =      4805.14156493
  -V(xc)+E(xc)   XCENC  =      1969.56427246
  PAW double counting   =    318973.14503518  -318095.84618879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.12571019
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75232111 eV

  energy without entropy =    -2096.75232111  energy(sigma->0) =    -2096.75232111
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2239: real time      0.2249
    SETDIJ:  cpu time      2.6907: real time      2.7013
    TRIAL :  cpu time     85.8052: real time     86.2474
    CORREC:  cpu time     87.1779: real time     87.6638
    CHARGE:  cpu time      0.2526: real time      0.2539
    --------------------------------------------
      LOOP:  cpu time    176.1516: real time    177.1036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1717676E-05  (-0.5999457E-06)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0820309 magnetization       3.6256592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27115.16023759
  -exchange      EXHF   =      4805.14158484
  -V(xc)+E(xc)   XCENC  =      1969.56427711
  PAW double counting   =    318973.03322666  -318095.73434122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.12537831
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75232283 eV

  energy without entropy =    -2096.75232283  energy(sigma->0) =    -2096.75232283
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2240: real time      0.2251
    SETDIJ:  cpu time      2.6841: real time      2.6948
    TRIAL :  cpu time     85.8549: real time     86.2809
    CORREC:  cpu time     86.7065: real time     87.1493
    EDDIAG:  cpu time     83.5681: real time     83.9985
    CHARGE:  cpu time      0.3001: real time      0.3015
    --------------------------------------------
      LOOP:  cpu time    259.3390: real time    260.6529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5998545E-06  (-0.2579319E-06)
 number of electron    1124.9999974 magnetization       4.9999984
 augmentation part      142.0820347 magnetization       3.6256591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42411.24917341
  -Hartree energ DENC   =    -27115.16054308
  -exchange      EXHF   =      4805.14166766
  -V(xc)+E(xc)   XCENC  =      1969.56429136
  PAW double counting   =    318973.04408669  -318095.74521065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10837.12511371
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2096.75232343 eV

  energy without entropy =    -2096.75232343  energy(sigma->0) =    -2096.75232343
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9527


 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  -5.2314       2  -5.1994       3  -5.1642       4  -5.2147       5  -5.2410
       6  -5.2342       7  -5.1950       8  -5.2352       9  -5.2478      10  -5.2248
      11  -5.2327      12  -5.2163      13  -5.2567      14  -5.1703      15  -5.2287
      16  -5.2412      17 -70.7427      18 -70.8089      19 -70.8055      20 -70.7829
      21 -70.8013      22 -70.7965      23 -70.7905      24 -70.8137      25 -70.7965
      26 -70.8039      27 -70.7820      28 -70.8052      29 -70.7905      30 -70.8207
      31 -70.8257      32 -82.0489      33 -82.0519      34 -82.0694      35 -82.0669
      36 -82.0553      37 -82.0509      38 -82.0373      39 -82.0349      40 -82.0424
      41 -82.0513      42 -82.0400      43 -82.0366      44 -81.9663      45 -82.0458
      46 -82.0535      47 -82.0462      48 -81.9957      49 -81.9930      50 -82.0394
      51 -82.0442      52 -82.0472      53 -82.0079      54 -82.0316      55 -82.0336
      56 -82.0348      57 -82.0496      58 -82.0447      59 -82.0362      60 -82.0482
      61 -82.0311      62 -82.0415      63 -82.0389      64 -81.6916      65 -81.6729
      66 -81.7015      67 -81.7041      68 -81.6981      69 -81.7033      70 -81.7028
      71 -81.6943      72 -81.7016      73 -81.6812      74 -81.7038      75 -81.7046
      76 -81.7099      77 -81.6922      78 -81.6888      79 -81.6980      80 -63.4450
      81 -63.4796      82 -63.4709      83 -63.4690      84 -63.4750      85 -63.4821
      86 -63.4800      87 -63.4702      88 -63.4843      89 -63.4686      90 -63.4891
      91 -63.4680      92 -63.4809      93 -63.4712      94 -63.4703      95 -63.4610
      96 -64.2900      97 -64.2917      98 -64.3026      99 -64.3009     100 -64.3035
     101 -64.3033     102 -64.2985     103 -64.3029     104 -64.3020     105 -64.2959
     106 -64.3287     107 -64.3053     108 -64.3074     109 -64.2939     110 -64.3115
     111 -64.3033     112 -63.3716     113 -63.4359     114 -63.3853     115 -63.3855
     116 -63.3939     117 -63.3831     118 -63.3716     119 -63.3834     120 -63.3815
     121 -63.3950     122 -63.3834     123 -63.3789     124 -63.3847     125 -63.3746
     126 -63.3793     127 -63.3872     128 -64.2288     129 -64.1960     130 -64.1985
     131 -64.1984     132 -64.1847     133 -64.1839     134 -64.1968     135 -64.1901
     136 -64.1925     137 -64.1760     138 -64.2276     139 -64.2030     140 -64.1985
     141 -64.1880     142 -64.1737     143 -64.1869     144 -63.2907     145 -63.1278
     146 -63.1630     147 -63.1694     148 -63.1629     149 -63.1541     150 -63.1598
     151 -63.1556     152 -63.1695     153 -63.1458     154 -63.1973     155 -63.1606
     156 -63.1672     157 -63.1473     158 -63.1715     159 -63.1584     160 -64.1907
     161 -64.2101     162 -64.1952     163 -64.1856     164 -64.1975     165 -64.1949
     166 -64.1766     167 -64.1860     168 -64.1920     169 -64.1966     170 -64.1870
     171 -64.1855     172 -64.1924     173 -64.1843     174 -64.1908     175 -64.1904
     176 -63.1552     177 -63.1411     178 -63.2856     179 -63.1635     180 -63.1554
     181 -63.1463     182 -63.1494     183 -63.1499     184 -63.1950     185 -63.1478
     186 -63.1562     187 -63.1542     188 -63.1516     189 -63.1576     190 -63.1508
     191 -63.1476     192 -64.2720     193 -64.2850     194 -64.2682     195 -64.2861
     196 -64.2822     197 -64.2636     198 -64.2676     199 -64.2682     200 -64.2739
     201 -64.2943     202 -64.2699     203 -64.2632     204 -64.2733     205 -64.2462
     206 -64.2641     207 -64.2716     208 -41.9858



 E-fermi :  -1.5696     XC(G=0):  -6.3601     alpha+bet : -9.1582

 Fermi energy:        -1.5696376862

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7368      1.00000
      2     -23.7111      1.00000
      3     -23.7047      1.00000
      4     -23.6990      1.00000
      5     -23.5822      1.00000
      6     -23.5783      1.00000
      7     -23.5653      1.00000
      8     -23.5611      1.00000
      9     -23.3305      1.00000
     10     -23.3035      1.00000
     11     -23.2945      1.00000
     12     -23.2797      1.00000
     13     -23.2759      1.00000
     14     -23.2596      1.00000
     15     -23.2452      1.00000
     16     -23.2280      1.00000
     17     -23.0435      1.00000
     18     -23.0209      1.00000
     19     -23.0076      1.00000
     20     -22.9899      1.00000
     21     -22.9826      1.00000
     22     -22.9790      1.00000
     23     -22.9660      1.00000
     24     -22.9654      1.00000
     25     -22.9598      1.00000
     26     -22.9567      1.00000
     27     -22.9407      1.00000
     28     -22.9356      1.00000
     29     -22.6009      1.00000
     30     -22.5701      1.00000
     31     -22.5551      1.00000
     32     -22.5365      1.00000
     33     -22.4315      1.00000
     34     -22.3675      1.00000
     35     -22.3517      1.00000
     36     -22.3405      1.00000
     37     -22.3394      1.00000
     38     -22.3226      1.00000
     39     -22.3089      1.00000
     40     -22.3014      1.00000
     41     -22.2949      1.00000
     42     -22.2880      1.00000
     43     -22.2762      1.00000
     44     -22.2633      1.00000
     45     -21.8507      1.00000
     46     -21.8460      1.00000
     47     -21.8412      1.00000
     48     -21.8375      1.00000
     49     -21.8341      1.00000
     50     -21.8313      1.00000
     51     -21.8298      1.00000
     52     -21.8291      1.00000
     53     -21.8277      1.00000
     54     -21.8257      1.00000
     55     -21.8251      1.00000
     56     -21.8240      1.00000
     57     -21.8213      1.00000
     58     -21.8183      1.00000
     59     -21.8174      1.00000
     60     -21.8148      1.00000
     61     -21.8131      1.00000
     62     -21.8108      1.00000
     63     -21.8050      1.00000
     64     -21.7993      1.00000
     65     -21.7246      1.00000
     66     -21.5379      1.00000
     67     -21.5091      1.00000
     68     -21.4887      1.00000
     69     -21.4828      1.00000
     70     -21.4705      1.00000
     71     -21.4131      1.00000
     72     -21.4036      1.00000
     73     -21.3954      1.00000
     74     -21.3753      1.00000
     75     -21.3717      1.00000
     76     -21.3607      1.00000
     77     -21.3550      1.00000
     78     -21.3521      1.00000
     79     -21.3446      1.00000
     80     -21.2843      1.00000
     81     -21.2616      1.00000
     82     -21.2078      1.00000
     83     -21.1607      1.00000
     84     -21.1364      1.00000
     85     -21.1230      1.00000
     86     -21.1186      1.00000
     87     -21.1143      1.00000
     88     -21.0875      1.00000
     89     -21.0843      1.00000
     90     -21.0625      1.00000
     91     -21.0532      1.00000
     92     -21.0455      1.00000
     93     -21.0293      1.00000
     94     -21.0131      1.00000
     95     -21.0073      1.00000
     96     -21.0006      1.00000
     97     -20.9891      1.00000
     98     -20.9890      1.00000
     99     -20.9846      1.00000
    100     -20.9745      1.00000
    101     -20.9671      1.00000
    102     -20.9640      1.00000
    103     -20.9578      1.00000
    104     -20.9529      1.00000
    105     -20.9479      1.00000
    106     -20.9460      1.00000
    107     -20.9453      1.00000
    108     -20.9400      1.00000
    109     -20.9218      1.00000
    110     -20.9111      1.00000
    111     -20.9033      1.00000
    112     -20.9012      1.00000
    113     -20.8135      1.00000
    114     -20.7660      1.00000
    115     -20.7608      1.00000
    116     -20.7538      1.00000
    117     -20.7491      1.00000
    118     -20.7443      1.00000
    119     -20.7417      1.00000
    120     -20.7361      1.00000
    121     -20.6901      1.00000
    122     -20.5831      1.00000
    123     -20.5821      1.00000
    124     -20.5811      1.00000
    125     -20.5777      1.00000
    126     -20.5737      1.00000
    127     -20.5728      1.00000
    128     -20.5700      1.00000
    129     -13.5368      1.00000
    130     -13.5271      1.00000
    131     -13.5227      1.00000
    132     -13.5181      1.00000
    133     -13.5159      1.00000
    134     -13.5135      1.00000
    135     -13.5130      1.00000
    136     -13.5089      1.00000
    137     -13.5087      1.00000
    138     -13.5080      1.00000
    139     -13.5049      1.00000
    140     -13.5010      1.00000
    141     -13.4999      1.00000
    142     -13.4951      1.00000
    143     -13.4932      1.00000
    144     -13.4911      1.00000
    145     -13.4902      1.00000
    146     -13.4850      1.00000
    147     -13.4838      1.00000
    148     -13.4816      1.00000
    149     -13.4804      1.00000
    150     -13.4796      1.00000
    151     -13.4791      1.00000
    152     -13.4745      1.00000
    153     -13.4704      1.00000
    154     -13.4682      1.00000
    155     -13.4585      1.00000
    156     -13.4533      1.00000
    157     -13.4526      1.00000
    158     -13.4520      1.00000
    159     -13.4500      1.00000
    160     -13.4467      1.00000
    161     -13.4452      1.00000
    162     -13.4440      1.00000
    163     -13.4417      1.00000
    164     -13.4367      1.00000
    165     -13.4341      1.00000
    166     -13.4328      1.00000
    167     -13.4313      1.00000
    168     -13.4305      1.00000
    169     -13.4283      1.00000
    170     -13.4225      1.00000
    171     -13.4188      1.00000
    172     -13.4182      1.00000
    173     -13.4065      1.00000
    174     -13.3975      1.00000
    175     -13.3807      1.00000
    176     -13.3709      1.00000
    177     -11.5491      1.00000
    178     -11.4398      1.00000
    179     -11.3760      1.00000
    180     -11.3401      1.00000
    181     -10.9493      1.00000
    182     -10.9437      1.00000
    183     -10.8395      1.00000
    184     -10.8177      1.00000
    185     -10.7837      1.00000
    186     -10.7229      1.00000
    187     -10.7190      1.00000
    188     -10.6816      1.00000
    189     -10.6702      1.00000
    190     -10.6048      1.00000
    191     -10.5625      1.00000
    192     -10.5094      1.00000
    193     -10.1752      1.00000
    194     -10.1454      1.00000
    195     -10.0960      1.00000
    196     -10.0778      1.00000
    197     -10.0367      1.00000
    198      -9.9952      1.00000
    199      -9.9454      1.00000
    200      -9.9131      1.00000
    201      -9.8868      1.00000
    202      -9.8241      1.00000
    203      -9.7893      1.00000
    204      -9.7713      1.00000
    205      -9.2406      1.00000
    206      -9.1685      1.00000
    207      -9.1359      1.00000
    208      -9.0511      1.00000
    209      -8.9894      1.00000
    210      -8.9107      1.00000
    211      -8.8915      1.00000
    212      -8.8765      1.00000
    213      -8.8546      1.00000
    214      -8.8370      1.00000
    215      -8.7998      1.00000
    216      -8.7644      1.00000
    217      -8.6767      1.00000
    218      -8.6377      1.00000
    219      -8.5801      1.00000
    220      -8.5441      1.00000
    221      -8.4243      1.00000
    222      -8.4008      1.00000
    223      -8.3668      1.00000
    224      -8.3606      1.00000
    225      -8.3303      1.00000
    226      -8.1710      1.00000
    227      -8.1586      1.00000
    228      -8.0690      1.00000
    229      -8.0072      1.00000
    230      -7.9761      1.00000
    231      -7.9750      1.00000
    232      -7.9641      1.00000
    233      -7.9533      1.00000
    234      -7.9394      1.00000
    235      -7.9275      1.00000
    236      -7.9265      1.00000
    237      -7.8996      1.00000
    238      -7.8593      1.00000
    239      -7.8393      1.00000
    240      -7.8276      1.00000
    241      -7.8070      1.00000
    242      -7.7964      1.00000
    243      -7.7722      1.00000
    244      -7.7384      1.00000
    245      -7.7089      1.00000
    246      -7.6976      1.00000
    247      -7.6830      1.00000
    248      -7.6304      1.00000
    249      -7.5777      1.00000
    250      -7.5511      1.00000
    251      -7.5397      1.00000
    252      -7.5239      1.00000
    253      -7.4906      1.00000
    254      -7.4711      1.00000
    255      -7.4405      1.00000
    256      -7.4036      1.00000
    257      -7.3949      1.00000
    258      -7.3714      1.00000
    259      -7.3553      1.00000
    260      -7.3205      1.00000
    261      -7.0885      1.00000
    262      -6.8255      1.00000
    263      -6.8191      1.00000
    264      -6.8065      1.00000
    265      -6.7940      1.00000
    266      -6.7885      1.00000
    267      -6.7661      1.00000
    268      -6.7609      1.00000
    269      -6.7546      1.00000
    270      -6.7432      1.00000
    271      -6.7374      1.00000
    272      -6.6852      1.00000
    273      -6.6592      1.00000
    274      -6.6281      1.00000
    275      -6.6072      1.00000
    276      -6.5944      1.00000
    277      -6.5904      1.00000
    278      -6.5676      1.00000
    279      -6.5424      1.00000
    280      -6.5035      1.00000
    281      -6.4496      1.00000
    282      -6.4399      1.00000
    283      -6.4286      1.00000
    284      -6.4209      1.00000
    285      -6.4134      1.00000
    286      -6.3866      1.00000
    287      -6.3822      1.00000
    288      -6.3654      1.00000
    289      -6.3124      1.00000
    290      -6.3081      1.00000
    291      -6.2944      1.00000
    292      -6.2655      1.00000
    293      -6.2582      1.00000
    294      -6.2496      1.00000
    295      -6.2298      1.00000
    296      -6.1962      1.00000
    297      -6.1727      1.00000
    298      -6.1675      1.00000
    299      -6.1476      1.00000
    300      -6.1392      1.00000
    301      -6.1172      1.00000
    302      -6.1026      1.00000
    303      -6.0951      1.00000
    304      -6.0643      1.00000
    305      -6.0402      1.00000
    306      -6.0044      1.00000
    307      -5.9345      1.00000
    308      -5.9171      1.00000
    309      -5.8715      1.00000
    310      -5.8311      1.00000
    311      -5.8103      1.00000
    312      -5.7795      1.00000
    313      -5.7706      1.00000
    314      -5.7433      1.00000
    315      -5.7226      1.00000
    316      -5.5969      1.00000
    317      -5.5617      1.00000
    318      -5.5209      1.00000
    319      -5.4809      1.00000
    320      -5.4428      1.00000
    321      -5.4137      1.00000
    322      -5.3887      1.00000
    323      -5.3815      1.00000
    324      -5.3755      1.00000
    325      -5.3511      1.00000
    326      -5.3365      1.00000
    327      -5.3274      1.00000
    328      -5.3128      1.00000
    329      -5.2970      1.00000
    330      -5.2724      1.00000
    331      -5.2184      1.00000
    332      -5.1796      1.00000
    333      -5.1711      1.00000
    334      -5.1430      1.00000
    335      -5.1077      1.00000
    336      -5.0875      1.00000
    337      -5.0590      1.00000
    338      -5.0105      1.00000
    339      -4.9975      1.00000
    340      -4.9822      1.00000
    341      -4.9728      1.00000
    342      -4.9696      1.00000
    343      -4.9531      1.00000
    344      -4.9456      1.00000
    345      -4.9312      1.00000
    346      -4.9257      1.00000
    347      -4.9202      1.00000
    348      -4.9064      1.00000
    349      -4.8545      1.00000
    350      -4.8440      1.00000
    351      -4.8235      1.00000
    352      -4.8025      1.00000
    353      -4.7849      1.00000
    354      -4.7805      1.00000
    355      -4.7680      1.00000
    356      -4.7648      1.00000
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    358      -4.7454      1.00000
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    362      -4.6859      1.00000
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    365      -4.6416      1.00000
    366      -4.6183      1.00000
    367      -4.6092      1.00000
    368      -4.5924      1.00000
    369      -4.5824      1.00000
    370      -4.5766      1.00000
    371      -4.5632      1.00000
    372      -4.5449      1.00000
    373      -4.5176      1.00000
    374      -4.4868      1.00000
    375      -4.4819      1.00000
    376      -4.4724      1.00000
    377      -4.4658      1.00000
    378      -4.4591      1.00000
    379      -4.4501      1.00000
    380      -4.4400      1.00000
    381      -4.4358      1.00000
    382      -4.4261      1.00000
    383      -4.4158      1.00000
    384      -4.4079      1.00000
    385      -4.3927      1.00000
    386      -4.3769      1.00000
    387      -4.3623      1.00000
    388      -4.3548      1.00000
    389      -4.3435      1.00000
    390      -4.3263      1.00000
    391      -4.3111      1.00000
    392      -4.2866      1.00000
    393      -4.2605      1.00000
    394      -4.2399      1.00000
    395      -4.2358      1.00000
    396      -4.2006      1.00000
    397      -4.1660      1.00000
    398      -4.1633      1.00000
    399      -4.1570      1.00000
    400      -4.1489      1.00000
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    404      -4.1164      1.00000
    405      -4.0966      1.00000
    406      -4.0368      1.00000
    407      -4.0309      1.00000
    408      -4.0181      1.00000
    409      -3.9934      1.00000
    410      -3.9773      1.00000
    411      -3.9669      1.00000
    412      -3.9299      1.00000
    413      -3.9194      1.00000
    414      -3.9159      1.00000
    415      -3.9102      1.00000
    416      -3.9008      1.00000
    417      -3.8767      1.00000
    418      -3.8699      1.00000
    419      -3.8466      1.00000
    420      -3.8318      1.00000
    421      -3.7938      1.00000
    422      -3.7798      1.00000
    423      -3.7643      1.00000
    424      -3.7289      1.00000
    425      -3.7188      1.00000
    426      -3.6956      1.00000
    427      -3.6873      1.00000
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    731      11.7981      0.00000
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    733      11.8292      0.00000
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    768      12.3313      0.00000
 Fermi energy:        -1.5696376862

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7342      1.00000
      2     -23.7082      1.00000
      3     -23.7004      1.00000
      4     -23.6981      1.00000
      5     -23.5816      1.00000
      6     -23.5744      1.00000
      7     -23.5621      1.00000
      8     -23.5601      1.00000
      9     -23.3263      1.00000
     10     -23.3005      1.00000
     11     -23.2891      1.00000
     12     -23.2780      1.00000
     13     -23.2717      1.00000
     14     -23.2554      1.00000
     15     -23.2425      1.00000
     16     -23.2255      1.00000
     17     -23.0374      1.00000
     18     -23.0181      1.00000
     19     -23.0007      1.00000
     20     -22.9889      1.00000
     21     -22.9816      1.00000
     22     -22.9764      1.00000
     23     -22.9642      1.00000
     24     -22.9625      1.00000
     25     -22.9583      1.00000
     26     -22.9520      1.00000
     27     -22.9373      1.00000
     28     -22.9334      1.00000
     29     -22.5947      1.00000
     30     -22.5662      1.00000
     31     -22.5473      1.00000
     32     -22.5349      1.00000
     33     -22.4267      1.00000
     34     -22.3641      1.00000
     35     -22.3452      1.00000
     36     -22.3393      1.00000
     37     -22.3345      1.00000
     38     -22.3190      1.00000
     39     -22.3048      1.00000
     40     -22.2976      1.00000
     41     -22.2929      1.00000
     42     -22.2845      1.00000
     43     -22.2726      1.00000
     44     -22.2608      1.00000
     45     -21.8479      1.00000
     46     -21.8444      1.00000
     47     -21.8379      1.00000
     48     -21.8361      1.00000
     49     -21.8335      1.00000
     50     -21.8304      1.00000
     51     -21.8295      1.00000
     52     -21.8289      1.00000
     53     -21.8266      1.00000
     54     -21.8256      1.00000
     55     -21.8248      1.00000
     56     -21.8240      1.00000
     57     -21.8212      1.00000
     58     -21.8178      1.00000
     59     -21.8172      1.00000
     60     -21.8147      1.00000
     61     -21.8125      1.00000
     62     -21.8102      1.00000
     63     -21.8043      1.00000
     64     -21.7992      1.00000
     65     -21.7167      1.00000
     66     -21.5322      1.00000
     67     -21.5060      1.00000
     68     -21.4851      1.00000
     69     -21.4786      1.00000
     70     -21.4626      1.00000
     71     -21.4109      1.00000
     72     -21.4019      1.00000
     73     -21.3923      1.00000
     74     -21.3741      1.00000
     75     -21.3696      1.00000
     76     -21.3599      1.00000
     77     -21.3547      1.00000
     78     -21.3514      1.00000
     79     -21.3442      1.00000
     80     -21.2470      1.00000
     81     -21.2036      1.00000
     82     -21.1410      1.00000
     83     -21.1218      1.00000
     84     -21.1164      1.00000
     85     -21.0931      1.00000
     86     -21.0783      1.00000
     87     -21.0700      1.00000
     88     -21.0639      1.00000
     89     -21.0608      1.00000
     90     -21.0476      1.00000
     91     -21.0179      1.00000
     92     -21.0148      1.00000
     93     -21.0109      1.00000
     94     -20.9964      1.00000
     95     -20.9932      1.00000
     96     -20.9856      1.00000
     97     -20.9815      1.00000
     98     -20.9689      1.00000
     99     -20.9680      1.00000
    100     -20.9593      1.00000
    101     -20.9526      1.00000
    102     -20.9496      1.00000
    103     -20.9461      1.00000
    104     -20.9450      1.00000
    105     -20.9403      1.00000
    106     -20.9364      1.00000
    107     -20.9202      1.00000
    108     -20.9066      1.00000
    109     -20.9019      1.00000
    110     -20.8907      1.00000
    111     -20.8732      1.00000
    112     -20.7664      1.00000
    113     -20.7587      1.00000
    114     -20.7540      1.00000
    115     -20.7493      1.00000
    116     -20.7442      1.00000
    117     -20.7416      1.00000
    118     -20.7364      1.00000
    119     -20.7235      1.00000
    120     -20.5830      1.00000
    121     -20.5821      1.00000
    122     -20.5811      1.00000
    123     -20.5777      1.00000
    124     -20.5737      1.00000
    125     -20.5728      1.00000
    126     -20.5699      1.00000
    127     -20.5552      1.00000
    128     -20.4395      1.00000
    129     -13.5368      1.00000
    130     -13.5270      1.00000
    131     -13.5226      1.00000
    132     -13.5181      1.00000
    133     -13.5159      1.00000
    134     -13.5135      1.00000
    135     -13.5130      1.00000
    136     -13.5089      1.00000
    137     -13.5083      1.00000
    138     -13.5077      1.00000
    139     -13.5049      1.00000
    140     -13.5010      1.00000
    141     -13.4999      1.00000
    142     -13.4951      1.00000
    143     -13.4932      1.00000
    144     -13.4911      1.00000
    145     -13.4902      1.00000
    146     -13.4850      1.00000
    147     -13.4838      1.00000
    148     -13.4814      1.00000
    149     -13.4804      1.00000
    150     -13.4796      1.00000
    151     -13.4790      1.00000
    152     -13.4745      1.00000
    153     -13.4704      1.00000
    154     -13.4682      1.00000
    155     -13.4585      1.00000
    156     -13.4533      1.00000
    157     -13.4526      1.00000
    158     -13.4518      1.00000
    159     -13.4500      1.00000
    160     -13.4466      1.00000
    161     -13.4452      1.00000
    162     -13.4439      1.00000
    163     -13.4417      1.00000
    164     -13.4366      1.00000
    165     -13.4340      1.00000
    166     -13.4328      1.00000
    167     -13.4302      1.00000
    168     -13.4297      1.00000
    169     -13.4282      1.00000
    170     -13.4225      1.00000
    171     -13.4188      1.00000
    172     -13.4181      1.00000
    173     -13.4065      1.00000
    174     -13.3975      1.00000
    175     -13.3801      1.00000
    176     -13.3703      1.00000
    177     -11.5450      1.00000
    178     -11.4328      1.00000
    179     -11.3659      1.00000
    180     -11.3291      1.00000
    181     -10.9466      1.00000
    182     -10.9351      1.00000
    183     -10.8178      1.00000
    184     -10.8159      1.00000
    185     -10.7777      1.00000
    186     -10.7093      1.00000
    187     -10.7043      1.00000
    188     -10.6699      1.00000
    189     -10.6584      1.00000
    190     -10.5923      1.00000
    191     -10.5487      1.00000
    192     -10.4911      1.00000
    193     -10.1497      1.00000
    194     -10.1233      1.00000
    195     -10.0794      1.00000
    196     -10.0560      1.00000
    197     -10.0302      1.00000
    198      -9.9874      1.00000
    199      -9.9378      1.00000
    200      -9.9007      1.00000
    201      -9.8345      1.00000
    202      -9.8122      1.00000
    203      -9.7719      1.00000
    204      -9.7663      1.00000
    205      -9.2191      1.00000
    206      -9.0498      1.00000
    207      -8.9147      1.00000
    208      -8.9070      1.00000
    209      -8.9038      1.00000
    210      -8.8574      1.00000
    211      -8.8507      1.00000
    212      -8.8482      1.00000
    213      -8.8304      1.00000
    214      -8.7831      1.00000
    215      -8.7471      1.00000
    216      -8.6407      1.00000
    217      -8.5990      1.00000
    218      -8.4390      1.00000
    219      -8.4016      1.00000
    220      -8.3697      1.00000
    221      -8.2075      1.00000
    222      -8.1681      1.00000
    223      -8.0664      1.00000
    224      -8.0057      1.00000
    225      -7.9865      1.00000
    226      -7.9810      1.00000
    227      -7.9695      1.00000
    228      -7.9562      1.00000
    229      -7.9481      1.00000
    230      -7.9461      1.00000
    231      -7.9297      1.00000
    232      -7.8993      1.00000
    233      -7.8594      1.00000
    234      -7.8421      1.00000
    235      -7.8350      1.00000
    236      -7.8175      1.00000
    237      -7.7973      1.00000
    238      -7.7755      1.00000
    239      -7.7414      1.00000
    240      -7.7079      1.00000
    241      -7.7046      1.00000
    242      -7.6999      1.00000
    243      -7.6282      1.00000
    244      -7.5743      1.00000
    245      -7.5553      1.00000
    246      -7.5406      1.00000
    247      -7.5244      1.00000
    248      -7.4914      1.00000
    249      -7.4834      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
-14.260  -0.001  -0.014 -13.293  -0.000  -0.013   0.001  -0.002
 -0.001 -14.285  -0.004  -0.000 -13.315  -0.003  -0.001   0.002
 -0.014  -0.004 -14.292  -0.013  -0.003 -13.322   0.001  -0.001
-13.293  -0.000  -0.013 -12.390  -0.000  -0.012   0.001  -0.002
 -0.000 -13.315  -0.003  -0.000 -12.410  -0.003  -0.001   0.002
 -0.013  -0.003 -13.322  -0.012  -0.003 -12.416   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.702
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.003   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.005   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 pseudopotential strength for first ion, spin component:           2
-14.260  -0.000  -0.014 -13.293  -0.000  -0.013   0.001  -0.002
 -0.000 -14.284  -0.004  -0.000 -13.315  -0.003  -0.001   0.002
 -0.014  -0.004 -14.292  -0.013  -0.003 -13.321   0.001  -0.001
-13.293  -0.000  -0.013 -12.390  -0.000  -0.012   0.001  -0.002
 -0.000 -13.315  -0.003  -0.000 -12.410  -0.003  -0.001   0.002
 -0.013  -0.003 -13.321  -0.012  -0.003 -12.416   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.002   0.002  -0.001  -0.002   0.002  -0.001  -3.606  13.702
 -0.003   0.000  -0.002  -0.002   0.000  -0.002   0.003  -0.007
  0.003  -0.004   0.000   0.003  -0.004   0.000   0.000  -0.001
  0.001   0.004   0.002   0.001   0.004   0.002   0.001  -0.003
  0.000  -0.002   0.005   0.000  -0.002   0.005   0.001  -0.002
  0.004   0.001  -0.003   0.004   0.001  -0.003   0.003  -0.008
 total augmentation occupancy for first ion, spin component:           1
  2.832   0.079  -0.145  -0.838  -0.082   0.132   0.042  -0.001   0.011   0.004   0.011  -0.004  -0.019
  0.079   2.593  -0.018  -0.082  -0.619   0.014  -0.057   0.001  -0.005   0.030  -0.016  -0.001  -0.012
 -0.145  -0.018   2.484   0.132   0.014  -0.516   0.034  -0.001  -0.011  -0.004  -0.011  -0.025   0.008
 -0.838  -0.082   0.132   0.851   0.085  -0.118  -0.047  -0.002  -0.008  -0.005  -0.011   0.004   0.015
 -0.082  -0.619   0.014   0.085   0.656  -0.009   0.062   0.003   0.004  -0.026   0.013   0.001   0.011
  0.132   0.014  -0.516  -0.118  -0.009   0.559  -0.038  -0.002   0.011   0.004   0.009   0.021  -0.006
  0.042  -0.057   0.034  -0.047   0.062  -0.038   0.237   0.013  -0.010   0.007  -0.002  -0.001  -0.012
 -0.001   0.001  -0.001  -0.002   0.003  -0.002   0.013   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.011  -0.005  -0.011  -0.008   0.004   0.011  -0.010  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.004   0.030  -0.004  -0.005  -0.026   0.004   0.007   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.011  -0.016  -0.011  -0.011   0.013   0.009  -0.002  -0.000   0.001  -0.001   0.011  -0.001   0.002
 -0.004  -0.001  -0.025   0.004   0.001   0.021  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.019  -0.012   0.008   0.015   0.011  -0.006  -0.012  -0.001  -0.001  -0.004   0.002  -0.000   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.007   0.003   0.000  -0.007  -0.003  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.003   0.001   0.000  -0.003  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.007  -0.003  -0.000   0.006   0.003   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.003  -0.001  -0.000   0.003   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.001   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.033   0.031   6.098
    2        0.034   6.036   0.032   6.102
    3        0.035   6.038   0.033   6.105
    4        0.034   6.036   0.032   6.103
    5        0.033   6.033   0.031   6.098
    6        0.033   6.034   0.031   6.098
    7        0.034   6.036   0.032   6.103
    8        0.033   6.033   0.031   6.098
    9        0.033   6.033   0.031   6.097
   10        0.033   6.034   0.031   6.098
   11        0.034   6.035   0.032   6.100
   12        0.034   6.035   0.032   6.100
   13        0.033   6.032   0.031   6.096
   14        0.034   6.036   0.033   6.103
   15        0.033   6.035   0.032   6.100
   16        0.033   6.033   0.031   6.097
   17        0.426   0.473   0.000   0.899
   18        0.423   0.468   0.000   0.891
   19        0.423   0.468   0.000   0.891
   20        0.424   0.469   0.000   0.894
   21        0.424   0.468   0.000   0.892
   22        0.424   0.469   0.000   0.892
   23        0.424   0.469   0.000   0.893
   24        0.423   0.468   0.000   0.891
   25        0.424   0.468   0.000   0.892
   26        0.424   0.469   0.000   0.893
   27        0.424   0.470   0.000   0.894
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.466   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.664   1.026   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.664   1.025   0.000   1.689
   37        0.664   1.026   0.000   1.690
   38        0.664   1.027   0.000   1.691
   39        0.664   1.027   0.000   1.691
   40        0.665   1.029   0.000   1.693
   41        0.664   1.026   0.000   1.690
   42        0.664   1.027   0.000   1.691
   43        0.664   1.027   0.000   1.691
   44        0.668   1.033   0.000   1.701
   45        0.664   1.026   0.000   1.690
   46        0.664   1.025   0.000   1.689
   47        0.664   1.025   0.000   1.689
   48        0.668   1.034   0.000   1.702
   49        0.670   1.033   0.000   1.702
   50        0.666   1.027   0.000   1.693
   51        0.665   1.025   0.000   1.690
   52        0.665   1.026   0.000   1.692
   53        0.667   1.032   0.000   1.699
   54        0.665   1.027   0.000   1.692
   55        0.666   1.028   0.000   1.694
   56        0.666   1.027   0.000   1.693
   57        0.665   1.026   0.000   1.691
   58        0.666   1.027   0.000   1.692
   59        0.666   1.028   0.000   1.694
   60        0.665   1.026   0.000   1.691
   61        0.666   1.027   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.027   0.000   1.693
   64        0.669   1.031   0.000   1.700
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.694
   67        0.667   1.026   0.000   1.693
   68        0.667   1.026   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.693
   71        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.694
   73        0.667   1.027   0.000   1.695
   74        0.669   1.030   0.000   1.699
   75        0.667   1.027   0.000   1.694
   76        0.667   1.025   0.000   1.692
   77        0.667   1.026   0.000   1.693
   78        0.668   1.028   0.000   1.696
   79        0.667   1.026   0.000   1.693
   80        1.558   3.702   0.000   5.259
   81        1.557   3.698   0.000   5.254
   82        1.557   3.698   0.000   5.255
   83        1.557   3.698   0.000   5.255
   84        1.561   3.652   0.000   5.213
   85        1.557   3.698   0.000   5.255
   86        1.557   3.697   0.000   5.254
   87        1.557   3.698   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.255
   90        1.556   3.697   0.000   5.254
   91        1.556   3.697   0.000   5.253
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.698   0.000   5.255
   95        1.557   3.698   0.000   5.255
   96        1.559   3.737   0.000   5.295
   97        1.558   3.732   0.000   5.291
   98        1.557   3.731   0.000   5.288
   99        1.557   3.728   0.000   5.286
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.729   0.000   5.286
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.731   0.000   5.288
  106        1.558   3.729   0.000   5.286
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.557   3.729   0.000   5.286
  112        1.558   3.706   0.000   5.265
  113        1.561   3.653   0.000   5.215
  114        1.557   3.702   0.000   5.259
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.703   0.000   5.260
  118        1.557   3.703   0.000   5.261
  119        1.557   3.703   0.000   5.260
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.558   3.704   0.000   5.261
  123        1.558   3.704   0.000   5.262
  124        1.557   3.702   0.000   5.259
  125        1.557   3.703   0.000   5.261
  126        1.557   3.702   0.000   5.259
  127        1.557   3.702   0.000   5.260
  128        1.556   3.746   0.000   5.301
  129        1.555   3.744   0.000   5.299
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.748   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.747   0.000   5.302
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.555   3.750   0.000   5.306
  139        1.556   3.747   0.000   5.303
  140        1.556   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.303
  142        1.556   3.753   0.000   5.309
  143        1.556   3.748   0.000   5.304
  144        1.564   3.637   0.000   5.201
  145        1.560   3.692   0.000   5.253
  146        1.559   3.687   0.000   5.246
  147        1.559   3.687   0.000   5.246
  148        1.559   3.687   0.000   5.246
  149        1.559   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.687   0.000   5.246
  153        1.559   3.687   0.000   5.246
  154        1.559   3.688   0.000   5.247
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.246
  157        1.559   3.688   0.000   5.247
  158        1.559   3.686   0.000   5.245
  159        1.559   3.686   0.000   5.245
  160        1.562   3.725   0.000   5.287
  161        1.561   3.722   0.000   5.284
  162        1.561   3.724   0.000   5.286
  163        1.561   3.723   0.000   5.284
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.725   0.000   5.286
  167        1.561   3.724   0.000   5.286
  168        1.561   3.725   0.000   5.286
  169        1.561   3.724   0.000   5.285
  170        1.561   3.725   0.000   5.286
  171        1.561   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.286
  173        1.561   3.725   0.000   5.286
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.559   3.694   0.000   5.254
  177        1.559   3.695   0.000   5.254
  178        1.564   3.641   0.000   5.205
  179        1.559   3.694   0.000   5.253
  180        1.560   3.694   0.000   5.254
  181        1.560   3.694   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.560   3.694   0.000   5.254
  184        1.559   3.694   0.000   5.254
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.254
  187        1.559   3.694   0.000   5.254
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.694   0.000   5.254
  191        1.559   3.694   0.000   5.254
  192        1.559   3.733   0.000   5.293
  193        1.559   3.733   0.000   5.292
  194        1.559   3.731   0.000   5.291
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.293
  198        1.559   3.734   0.000   5.294
  199        1.560   3.734   0.000   5.294
  200        1.560   3.735   0.000   5.295
  201        1.559   3.736   0.000   5.295
  202        1.559   3.733   0.000   5.293
  203        1.560   3.734   0.000   5.293
  204        1.559   3.733   0.000   5.293
  205        1.561   3.739   0.000   5.300
  206        1.559   3.733   0.000   5.293
  207        1.559   3.734   0.000   5.293
  208        0.442   0.677   5.760   6.879
--------------------------------------------------
tot        238.785 628.849   6.268 873.902



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21        0.000   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        0.003   0.005   0.000   0.008
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.006
   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        0.002   0.005   0.000   0.007
   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        0.009   0.102   0.000   0.111
   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   0.002   0.000   0.003
   97        0.000   0.002   0.000   0.002
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000   0.000   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   0.003   0.000   0.003
  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        0.009   0.105   0.000   0.114
  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   0.002   0.000   0.002
  143       -0.000  -0.000   0.000  -0.000
  144        0.008   0.119   0.000   0.127
  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   0.002   0.000   0.003
  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   0.002   0.000   0.003
  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        0.009   0.122   0.000   0.132
  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   0.001   0.000   0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   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   0.001   0.000   0.001
  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   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.008   0.068   4.205   4.281
--------------------------------------------------
tot          0.056   0.555   4.205   4.815

    FORLOC:  cpu time      0.0166: real time      0.0166
    FORHF :  cpu time    154.4670: real time    155.2869
    FORNL :  cpu time      0.6618: real time      0.6648
    STRESS:  cpu time      2.1193: real time      2.1297
    FORCOR:  cpu time      0.2033: real time      0.2041
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14539.57517-13326.16838-14546.16632   334.63977  -207.23257   905.07307
  Hartree  8687.76917  9767.87249  8659.51918   206.42794  -165.45477   715.27912
  E(xc)   -3263.49481 -3259.43899 -3262.43753    -1.09267    -0.06924     0.20914
  Local   -9989.25149-12265.66401 -9932.67542  -538.89313   379.21594 -1617.58188
  n-local  -528.18694  -580.91641  -546.93425    14.66515     0.31260    -1.72688
  augment   651.40331   658.89923   653.81391    -3.44811    -0.11670    -0.64071
  Kinetic 19626.21636 19644.19326 19630.08961    -8.55887     4.76039    -1.38199
  Fock    -3086.77824 -3084.13626 -3087.29263    -0.65209    -0.88275     0.42820
  -------------------------------------------------------------------------------------
  Total     -44.67743   -48.13868   -34.86308     3.08799    10.53291    -0.34191
  in kB     -23.61831   -25.44807   -18.43005     1.63244     5.56812    -0.18075
  external pressure =      -22.50 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
 -----------------------------------------------------------------------------------------------
   0.374E+01 -.246E+02 0.290E+02   -.406E+01 0.242E+02 -.285E+02   0.236E+00 0.289E+00 -.353E+00
   0.181E+01 -.721E+01 0.183E+02   -.215E+01 0.690E+01 -.179E+02   0.246E+00 0.231E+00 -.303E+00
   -.102E+02 0.188E+02 0.336E+02   0.986E+01 -.189E+02 -.331E+02   0.271E+00 0.132E+00 -.434E+00
   0.376E+01 -.789E+01 0.284E+02   -.403E+01 0.757E+01 -.279E+02   0.199E+00 0.239E+00 -.373E+00
   0.555E+01 -.658E+01 0.299E+02   -.581E+01 0.633E+01 -.293E+02   0.192E+00 0.185E+00 -.404E+00
   0.597E+01 -.460E+01 0.236E+02   -.625E+01 0.432E+01 -.231E+02   0.212E+00 0.206E+00 -.365E+00
   0.798E+01 -.286E+01 0.272E+02   -.834E+01 0.259E+01 -.267E+02   0.264E+00 0.198E+00 -.363E+00
   0.548E+01 -.579E+01 0.271E+02   -.580E+01 0.551E+01 -.266E+02   0.231E+00 0.210E+00 -.373E+00
   -.198E+00 0.251E+01 -.240E+02   0.460E+00 -.221E+01 0.235E+02   -.193E+00 -.217E+00 0.394E+00
   -.521E+00 0.734E+01 -.283E+02   0.789E+00 -.708E+01 0.278E+02   -.195E+00 -.194E+00 0.383E+00
   -.523E+01 0.110E+02 -.230E+02   0.547E+01 -.107E+02 0.225E+02   -.180E+00 -.190E+00 0.398E+00
   -.267E+01 0.638E+01 -.273E+02   0.299E+01 -.608E+01 0.267E+02   -.236E+00 -.218E+00 0.394E+00
   -.867E+01 0.148E+01 -.227E+02   0.899E+01 -.118E+01 0.222E+02   -.240E+00 -.219E+00 0.361E+00
   -.157E+02 0.119E+02 -.546E+02   0.159E+02 -.116E+02 0.540E+02   -.153E+00 -.234E+00 0.497E+00
   -.332E+01 0.851E+01 -.268E+02   0.366E+01 -.821E+01 0.263E+02   -.246E+00 -.228E+00 0.384E+00
   -.625E+01 0.221E+01 -.274E+02   0.652E+01 -.195E+01 0.269E+02   -.196E+00 -.195E+00 0.373E+00
   -.144E+02 -.360E+01 -.564E+01   0.134E+02 0.337E+01 0.488E+01   0.968E+00 0.257E+00 0.786E+00
   -.123E+02 -.701E+01 -.604E+01   0.116E+02 0.632E+01 0.520E+01   0.770E+00 0.744E+00 0.880E+00
   -.121E+02 -.752E+01 -.627E+01   0.114E+02 0.680E+01 0.549E+01   0.785E+00 0.784E+00 0.808E+00
   -.106E+02 -.819E+01 -.479E+01   0.101E+02 0.748E+01 0.411E+01   0.438E+00 0.774E+00 0.711E+00
   -.115E+02 -.683E+01 -.731E+01   0.108E+02 0.621E+01 0.643E+01   0.765E+00 0.674E+00 0.907E+00
   -.116E+02 -.602E+01 -.512E+01   0.108E+02 0.536E+01 0.436E+01   0.792E+00 0.722E+00 0.788E+00
   -.121E+02 -.681E+01 -.538E+01   0.113E+02 0.616E+01 0.464E+01   0.820E+00 0.698E+00 0.770E+00
   0.126E+02 0.773E+01 0.637E+01   -.119E+02 -.706E+01 -.554E+01   -.789E+00 -.733E+00 -.869E+00
   0.130E+02 0.532E+01 0.559E+01   -.122E+02 -.471E+01 -.483E+01   -.788E+00 -.660E+00 -.791E+00
   0.142E+02 0.631E+01 0.908E+01   -.136E+02 -.569E+01 -.852E+01   -.706E+00 -.677E+00 -.573E+00
   0.131E+02 0.862E+01 0.496E+01   -.124E+02 -.796E+01 -.418E+01   -.806E+00 -.718E+00 -.810E+00
   0.119E+02 0.730E+01 0.474E+01   -.111E+02 -.660E+01 -.403E+01   -.866E+00 -.762E+00 -.734E+00
   0.101E+02 0.162E+01 0.261E+01   -.931E+01 -.100E+01 -.180E+01   -.796E+00 -.677E+00 -.841E+00
   0.124E+02 0.698E+01 0.710E+01   -.116E+02 -.629E+01 -.636E+01   -.921E+00 -.750E+00 -.764E+00
   0.113E+02 0.912E+01 0.300E+01   -.105E+02 -.856E+01 -.228E+01   -.848E+00 -.604E+00 -.739E+00
   -.191E+02 -.136E+02 -.184E+02   0.212E+02 0.137E+02 0.180E+02   -.208E+01 -.126E+00 0.416E+00
   -.170E+02 -.181E+02 -.213E+02   0.192E+02 0.185E+02 0.207E+02   -.210E+01 -.319E+00 0.537E+00
   -.224E+02 -.118E+02 -.118E+02   0.246E+02 0.120E+02 0.113E+02   -.211E+01 -.137E+00 0.537E+00
   -.190E+02 -.588E+01 -.227E+02   0.212E+02 0.603E+01 0.222E+02   -.219E+01 -.140E+00 0.523E+00
   -.189E+02 -.108E+02 -.183E+02   0.210E+02 0.111E+02 0.177E+02   -.207E+01 -.263E+00 0.635E+00
   -.186E+02 -.140E+02 -.176E+02   0.208E+02 0.143E+02 0.171E+02   -.215E+01 -.319E+00 0.493E+00
   -.177E+02 -.123E+02 -.160E+02   0.198E+02 0.126E+02 0.154E+02   -.211E+01 -.327E+00 0.581E+00
   -.179E+02 -.104E+02 -.183E+02   0.201E+02 0.107E+02 0.178E+02   -.212E+01 -.293E+00 0.536E+00
   0.264E+02 0.108E+02 0.190E+02   -.289E+02 -.111E+02 -.184E+02   0.249E+01 0.293E+00 -.542E+00
   0.206E+02 0.122E+02 0.189E+02   -.227E+02 -.124E+02 -.181E+02   0.203E+01 0.266E+00 -.738E+00
   0.191E+02 0.143E+02 0.186E+02   -.212E+02 -.144E+02 -.180E+02   0.208E+01 0.193E+00 -.557E+00
   0.193E+02 0.123E+02 0.183E+02   -.214E+02 -.127E+02 -.178E+02   0.203E+01 0.314E+00 -.476E+00
   -.602E+00 0.841E+01 0.193E+02   -.194E+01 -.928E+01 -.184E+02   0.250E+01 0.868E+00 -.879E+00
   0.185E+02 0.116E+02 0.173E+02   -.206E+02 -.119E+02 -.167E+02   0.204E+01 0.331E+00 -.514E+00
   0.187E+02 0.114E+02 0.187E+02   -.209E+02 -.117E+02 -.180E+02   0.207E+01 0.252E+00 -.635E+00
   0.185E+02 0.114E+02 0.174E+02   -.206E+02 -.117E+02 -.168E+02   0.210E+01 0.282E+00 -.593E+00
   -.725E+01 0.516E+01 -.220E+02   0.972E+01 -.532E+01 0.197E+02   -.244E+01 0.159E+00 0.230E+01
   0.563E+01 0.503E+01 -.386E+02   -.266E+01 -.524E+01 0.361E+02   -.294E+01 0.197E+00 0.252E+01
   -.982E+01 0.119E+02 -.227E+02   0.121E+02 -.117E+02 0.202E+02   -.224E+01 -.186E+00 0.252E+01
   -.920E+01 0.891E+01 -.269E+02   0.115E+02 -.884E+01 0.243E+02   -.222E+01 -.729E-01 0.263E+01
   -.838E+01 0.825E+01 -.254E+02   0.106E+02 -.813E+01 0.228E+02   -.222E+01 -.118E+00 0.256E+01
   -.130E+02 0.723E+01 -.292E+02   0.149E+02 -.724E+01 0.263E+02   -.183E+01 0.606E-02 0.289E+01
   -.671E+01 0.103E+02 -.244E+02   0.905E+01 -.101E+02 0.218E+02   -.230E+01 -.190E+00 0.263E+01
   -.750E+01 0.102E+02 -.250E+02   0.980E+01 -.100E+02 0.224E+02   -.226E+01 -.222E+00 0.252E+01
   0.128E+02 -.136E+02 0.267E+02   -.151E+02 0.134E+02 -.242E+02   0.228E+01 0.160E+00 -.255E+01
   0.918E+01 -.910E+01 0.231E+02   -.115E+02 0.900E+01 -.207E+02   0.228E+01 0.101E+00 -.245E+01
   0.908E+01 -.325E+01 0.245E+02   -.115E+02 0.295E+01 -.219E+02   0.238E+01 0.295E+00 -.257E+01
   0.717E+01 -.974E+01 0.275E+02   -.965E+01 0.949E+01 -.250E+02   0.244E+01 0.252E+00 -.248E+01
   0.215E+01 -.166E+02 0.249E+02   -.449E+01 0.163E+02 -.224E+02   0.231E+01 0.271E+00 -.255E+01
   0.723E+01 -.863E+01 0.237E+02   -.955E+01 0.848E+01 -.211E+02   0.228E+01 0.146E+00 -.259E+01
   0.752E+01 -.679E+01 0.258E+02   -.978E+01 0.664E+01 -.231E+02   0.222E+01 0.156E+00 -.261E+01
   0.789E+01 -.977E+01 0.263E+02   -.101E+02 0.960E+01 -.236E+02   0.220E+01 0.174E+00 -.262E+01
   0.272E+01 -.225E+02 0.822E+01   -.596E+01 0.212E+02 -.596E+01   0.318E+01 0.129E+01 -.223E+01
   0.314E+00 -.990E+01 -.154E+02   -.361E+01 0.808E+01 0.177E+02   0.324E+01 0.179E+01 -.224E+01
   0.301E+00 -.141E+02 -.119E+02   -.352E+01 0.122E+02 0.139E+02   0.317E+01 0.186E+01 -.189E+01
   0.168E+01 -.181E+02 -.136E+02   -.488E+01 0.160E+02 0.155E+02   0.315E+01 0.203E+01 -.186E+01
   0.571E+00 -.190E+02 -.114E+02   -.376E+01 0.170E+02 0.134E+02   0.314E+01 0.196E+01 -.188E+01
   0.192E+01 -.156E+02 -.139E+02   -.506E+01 0.137E+02 0.159E+02   0.308E+01 0.188E+01 -.197E+01
   0.137E+01 -.147E+02 -.112E+02   -.468E+01 0.128E+02 0.132E+02   0.325E+01 0.191E+01 -.197E+01
   0.797E+00 -.176E+02 -.124E+02   -.406E+01 0.157E+02 0.144E+02   0.321E+01 0.186E+01 -.195E+01
   0.160E+00 0.151E+02 0.140E+02   0.307E+01 -.132E+02 -.159E+02   -.318E+01 -.189E+01 0.184E+01
   -.515E+00 0.156E+02 0.111E+02   0.370E+01 -.137E+02 -.130E+02   -.314E+01 -.195E+01 0.187E+01
   0.142E+02 0.262E+02 0.222E+02   -.106E+02 -.244E+02 -.242E+02   -.349E+01 -.173E+01 0.191E+01
   -.902E+00 0.166E+02 0.115E+02   0.417E+01 -.149E+02 -.135E+02   -.322E+01 -.171E+01 0.198E+01
   -.172E+01 0.150E+02 0.130E+02   0.501E+01 -.130E+02 -.150E+02   -.324E+01 -.195E+01 0.195E+01
   -.211E+01 0.157E+02 0.818E+01   0.539E+01 -.138E+02 -.102E+02   -.322E+01 -.188E+01 0.200E+01
   -.426E+01 0.216E+02 0.155E+02   0.731E+01 -.194E+02 -.172E+02   -.299E+01 -.215E+01 0.171E+01
   -.801E+00 0.172E+02 0.128E+02   0.401E+01 -.152E+02 -.147E+02   -.316E+01 -.199E+01 0.187E+01
   0.684E+02 0.652E+02 -.186E+02   -.811E+02 -.785E+02 0.252E+02   0.102E+02 0.108E+02 -.534E+01
   0.651E+02 0.651E+02 -.212E+02   -.777E+02 -.781E+02 0.278E+02   0.102E+02 0.105E+02 -.533E+01
   0.652E+02 0.673E+02 -.191E+02   -.778E+02 -.802E+02 0.257E+02   0.102E+02 0.105E+02 -.535E+01
   0.646E+02 0.658E+02 -.194E+02   -.772E+02 -.786E+02 0.260E+02   0.102E+02 0.103E+02 -.534E+01
   -.235E+02 0.928E+02 -.375E+02   0.870E+01 -.107E+03 0.440E+02   0.121E+02 0.118E+02 -.531E+01
   0.623E+02 0.658E+02 -.208E+02   -.748E+02 -.789E+02 0.275E+02   0.101E+02 0.106E+02 -.547E+01
   0.635E+02 0.630E+02 -.208E+02   -.762E+02 -.758E+02 0.275E+02   0.103E+02 0.104E+02 -.547E+01
   0.638E+02 0.644E+02 -.217E+02   -.765E+02 -.773E+02 0.283E+02   0.102E+02 0.105E+02 -.532E+01
   -.653E+02 -.656E+02 0.179E+02   0.781E+02 0.784E+02 -.245E+02   -.104E+02 -.105E+02 0.534E+01
   -.654E+02 -.744E+02 0.148E+02   0.782E+02 0.866E+02 -.214E+02   -.104E+02 -.991E+01 0.536E+01
   -.678E+02 -.642E+02 0.233E+02   0.806E+02 0.768E+02 -.296E+02   -.103E+02 -.102E+02 0.515E+01
   -.687E+02 -.513E+02 0.112E+02   0.815E+02 0.637E+02 -.178E+02   -.104E+02 -.100E+02 0.540E+01
   -.636E+02 -.625E+02 0.209E+02   0.762E+02 0.753E+02 -.274E+02   -.102E+02 -.104E+02 0.530E+01
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 -----------------------------------------------------------------------------------------------
   0.554E+00 -.195E+01 0.289E+01   0.746E-13 0.639E-13 0.815E-12   -.623E+00 0.160E+01 -.262E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59787      2.65542      4.96921        -0.000533      0.000322     -0.001260
      1.61408     -1.00636     11.87252         0.000072      0.001466      0.000632
      1.80964     10.15966      4.97185         0.001152      0.001507     -0.000793
     -0.17896      6.50736     11.86857        -0.001157      0.000819     -0.001284
     10.93019      2.64476      4.97968        -0.001114     -0.000467      0.000092
      8.94840     -1.00406     11.85527        -0.001120     -0.000307     -0.001311
      9.13351     10.14786      4.98688        -0.001612     -0.000731      0.000468
      7.14075      6.51389     11.84245        -0.001048      0.000103      0.000205
     -0.06185      1.22939      1.89160         0.000537     -0.000264      0.000824
     -2.03888     -2.43988      8.79187         0.002165      0.000778     -0.001233
     -1.87429      8.72787      1.89150         0.001218     -0.000198      0.000897
     -3.84931      5.09179      8.78348         0.000677      0.000037      0.000727
      7.26058      1.22237      1.91179         0.000580     -0.001081      0.000034
      5.29168     -2.42097      8.77997         0.001772     -0.000228      0.001464
      5.46704      8.74001      1.89713         0.001336     -0.000471      0.000075
      3.46924      5.08479      8.78455         0.000065     -0.000299      0.000918
      1.86454     -5.25132     12.33766        -0.000364     -0.000941      0.000422
      2.03418      5.94559      5.46953        -0.000478      0.002118     -0.000401
      0.05554      2.29489     12.33845         0.000653      0.000044     -0.001678
     11.19371     -1.59476      5.45831        -0.001535      0.000282      0.001530
      9.17687     -5.23537     12.33574        -0.002208      0.001572      0.000250
      9.36196      5.93500      5.46086         0.000015     -0.000685      0.000313
      7.38125      2.28281     12.34228         0.000639     -0.000410     -0.000323
     -0.29920      5.45005      1.42000        -0.000648      0.000933     -0.000599
     -2.27978      1.81236      8.29635        -0.000325      0.002025      0.000630
     -2.11730     12.96158      1.40487        -0.001186      0.000492      0.001139
     -4.09255      9.29675      8.30134         0.000811      0.000150     -0.001523
      7.02029      5.44486      1.42647        -0.000484     -0.000451     -0.000521
      5.03903      1.78535      8.30513         0.000734     -0.001432     -0.003196
      5.22829     12.96347      1.41714         0.000551     -0.002326      0.001186
      3.23117      9.33187      8.28695         0.000672     -0.000946      0.002276
      3.82991      5.40579      1.16527        -0.001070      0.001261      0.001188
      1.83696      1.75920      8.06695        -0.001681      0.002716     -0.000148
      2.02633     12.90918      1.17648        -0.002222      0.002173     -0.002625
      0.03029      9.29052      8.02885        -0.002275      0.003071      0.000284
     11.15641      5.39157      1.17455         0.000136      0.001201      0.001094
      9.18523      1.74497      8.06168         0.002954     -0.001812     -0.000764
      9.34917     12.91583      1.16329         0.001416     -0.002030      0.001727
      7.36573      9.24858      8.06384        -0.000906     -0.001028     -0.001835
     -0.27556     -1.52135      5.71638         0.001220      0.001923     -0.000677
     -2.27879     -5.16743     12.56386         0.003576      0.001200      0.000824
     -2.09708      5.98397      5.70730        -0.000747     -0.004472     -0.003659
     -4.07442      2.34040     12.58291         0.000030     -0.001378     -0.005048
      7.11147     -1.53871      5.71606        -0.001623     -0.001934     -0.000551
      5.05103     -5.18506     12.59001        -0.005502      0.004136      0.002298
      5.22679      5.98775      5.71447        -0.001817      0.002152     -0.003445
      3.24871      2.34331     12.58317         0.001203     -0.002288     -0.001173
      3.77657      2.43338      1.04491         0.000908      0.000064     -0.000907
      1.75198     -1.21628      8.02818         0.001205     -0.003045     -0.000085
      1.97512      9.93012      1.07500         0.003243     -0.001098     -0.001619
     -0.02111      6.30228      7.95619        -0.000101      0.003296      0.000132
     11.10424      2.40641      1.07826         0.000713      0.000836     -0.001264
      9.17271     -1.23792      7.96903         0.005133     -0.004370     -0.000789
      9.30021      9.92951      1.07451         0.002882     -0.001546      0.004453
      7.31517      6.27022      7.95619         0.004476     -0.001396      0.000281
     -0.23060      1.45990      5.80779        -0.001082      0.002487      0.001239
     -2.22284     -2.18722     12.67671         0.000409     -0.001743     -0.003541
     -2.06145      8.96405      5.79540        -0.001328     -0.000204      0.002547
     -4.02616      5.31750     12.68462        -0.003899      0.004754      0.002047
      7.08937      1.44678      5.81679         0.003218      0.000494      0.000130
      5.10079     -2.20121     12.69089        -0.002194      0.000265     -0.000124
      5.29008      8.97320      5.80489        -0.001799     -0.000715      0.002200
      3.29635      5.32801     12.67412         0.000374      0.000820      0.000490
      3.62448     -0.17962      2.70028        -0.001280     -0.000291     -0.000876
      1.63222     -3.84997      9.62967        -0.001100      0.000373      0.000412
      1.83174      7.32070      2.74316         0.000190      0.001368      0.000519
     -0.15325      3.69480      9.62227        -0.001988      0.004173     -0.000209
     10.95751     -0.20405      2.74369        -0.000973     -0.000808      0.002005
      8.97573     -3.85179      9.62355        -0.003195      0.003192      0.001238
      9.15642      7.31662      2.74287        -0.001296      0.001447      0.003497
      7.17321      3.65817      9.62495         0.000459     -0.003916      0.000679
     -0.09214      4.06853      4.13953         0.000133     -0.001282     -0.002567
     -2.07618      0.42443     11.01149        -0.001279     -0.002458     -0.008654
     -1.92551     11.55273      4.11754         0.001661      0.001215      0.001201
     -3.87983      7.92822     11.01745        -0.002272      0.000225     -0.003337
      7.22436      4.06209      4.14685         0.001372     -0.001639      0.001688
      5.24836      0.41150     11.02491         0.006100     -0.004905     -0.005158
      5.48933     11.57454      4.12533         0.005856     -0.002668      0.002160
      3.44519      7.93789     11.00622        -0.001212      0.000951     -0.000982
     -1.79470     -1.97852      5.84345         0.005089     -0.000584     -0.001025
     -3.80207     -5.61844     12.70510        -0.001540      0.000855     -0.001786
     -3.62288      5.53966      5.84264         0.000307      0.000228      0.001543
     -5.60048      1.89754     12.72062         0.001311     -0.002527     -0.001184
      5.61174     -2.05389      5.87489        -0.001281      0.000619     -0.001935
      3.52865     -5.64121     12.72756         0.001444     -0.001135     -0.001794
      3.69951      5.54884      5.85558        -0.001448     -0.000740     -0.000892
      1.72233      1.90022     12.71871         0.001217     -0.000066     -0.001018
      5.35705      5.84691      1.03393        -0.000152      0.001162      0.001848
      3.37065      2.17217      7.93054        -0.000058      0.002754     -0.000414
      3.55534     13.34474      1.04624        -0.001247      0.001375      0.001425
      1.56255      9.71533      7.89519        -0.000279      0.000379      0.002115
     12.68243      5.83762      1.04001        -0.001580     -0.000286     -0.000199
     10.70452      2.20889      7.91209        -0.000611      0.001558      0.001747
     10.87240     13.36556      1.01781        -0.000318      0.001462      0.001515
      8.89136      9.69206      7.92807        -0.001194      0.000891      0.000122
      3.90126      1.37442      2.26288        -0.001796      0.000776      0.002700
      1.82717     -2.25897      9.26737         0.000603      0.002840      0.000634
      2.09812      8.88510      2.31232         0.000695      0.001858     -0.001037
      0.09598      5.26739      9.20538        -0.000988      0.003811      0.001614
     11.22283      1.36346      2.31911        -0.000371      0.000200     -0.000689
      9.27946     -2.29017      9.20195         0.001579     -0.002669     -0.000161
      9.41692      8.88306      2.31244         0.001547     -0.000275     -0.000784
      7.44318      5.22037      9.18909         0.000232     -0.000774      0.001437
     -0.34701      2.50101      4.56618        -0.000218      0.001099      0.001615
     -2.34433     -1.14015     11.44087         0.000655      0.000007      0.000322
     -2.22533      9.99546      4.54831        -0.001773      0.000528     -0.000027
     -4.16023      6.36849     11.45396        -0.002940     -0.002087      0.000805
      6.96662      2.49591      4.58043         0.001467     -0.002506      0.000813
      4.97601     -1.15189     11.45678        -0.002503      0.000675     -0.000512
      5.19403     10.01615      4.56168         0.000422      0.000260     -0.001206
      3.17950      6.37019     11.43160        -0.002481     -0.001507      0.001819
      5.03928      2.35735      0.09244         0.000397     -0.002265      0.002196
      3.05409     -1.31966      7.12766         0.000470     -0.001785      0.000430
      3.23444      9.85867      0.11183         0.002506     -0.001431     -0.001900
      1.24003      6.21665      6.99659         0.001549      0.001177      0.000306
     12.36188      2.31985      0.11369         0.000414      0.001822      0.000377
     10.42334     -1.32873      6.99784         0.000595     -0.003236     -0.000663
     10.55972      9.84364      0.11374         0.002306     -0.002945      0.000473
      8.57032      6.19899      6.98881        -0.000656     -0.004871      0.004285
     -1.49170      1.54501      6.76668         0.001007      0.003103     -0.004446
     -3.47620     -2.11073     13.64726        -0.001680      0.000912      0.000247
     -3.31167      9.03035      6.76914         0.000026      0.000520      0.000535
     -5.28749      5.38005     13.64338        -0.003468      0.001935     -0.001540
      5.82602      1.51811      6.77419        -0.000436     -0.002087     -0.000320
      3.84715     -2.12356     13.65953        -0.000482      0.000055     -0.001514
      4.02475      9.06722      6.75790        -0.001210      0.000128     -0.000405
      2.03642      5.41282     13.63509        -0.002358     -0.001485     -0.000109
      4.85720     -1.07438      2.12102         0.001282      0.001182      0.000065
      2.87506     -4.67242      8.96383        -0.000221      0.000566      0.000130
      3.05756      6.45048      2.11345        -0.001566      0.000159     -0.001028
      1.08285      2.84487      8.98487         0.001491      0.003080      0.001576
     12.18225     -1.07462      2.11371         0.000945     -0.001684      0.001757
     10.19503     -4.74364      9.01256        -0.000689      0.000076      0.002525
     10.38265      6.44274      2.11708         0.001096     -0.002608      0.000548
      8.40325      2.78037      9.01267        -0.001404     -0.001359      0.000973
     -1.32466      4.93294      4.76461         0.001091     -0.001190     -0.002840
     -3.30621      1.29219     11.63554         0.000743      0.001622      0.000345
     -3.09607     12.46971      4.77672         0.003552      0.004174     -0.003757
     -5.10218      8.82104     11.62290        -0.001246      0.002706      0.002605
      5.99548      4.93375      4.77089        -0.000554      0.000571      0.000555
      4.02356      1.29298     11.64155        -0.003057      0.001967      0.000640
      4.30039     12.48745      4.75214        -0.001790     -0.002565     -0.000244
      2.22330      8.80902     11.64076         0.002131     -0.003050     -0.001627
      3.69108     -0.16110      4.30143        -0.000805      0.001166      0.001004
      1.74144     -3.92477     11.22135        -0.001422     -0.000089      0.001836
      1.92123      7.27358      4.34110        -0.000605      0.001481     -0.000876
     -0.06354      3.63175     11.21986         0.001145      0.000300      0.002954
     11.04712     -0.25976      4.34143         0.001305      0.001281     -0.000402
      9.04402     -3.89739     11.22268        -0.001325     -0.000165      0.003555
      9.24577      7.26959      4.34094        -0.001657     -0.000880      0.001489
      7.25323      3.61704     11.22332        -0.002372     -0.002092      0.000669
     -0.17660      4.11661      2.54094         0.001537      0.000295     -0.001726
     -2.15980      0.47624      9.41381         0.003508      0.000796      0.002012
     -2.02657     11.62395      2.52331         0.002513      0.000273     -0.001184
     -3.95939      7.96217      9.41867        -0.001592      0.001138      0.002344
      7.13300      4.11025      2.54839         0.000928     -0.000641     -0.000746
      5.16731      0.45405      9.42655        -0.000684      0.000433      0.000563
      5.38849     11.62295      2.52760         0.000117     -0.001885     -0.002287
      3.35190      7.99720      9.40893        -0.001204     -0.001175      0.002164
      3.66926      3.89698      1.74600         0.000845      0.000337     -0.000959
      1.63431      0.26777      8.68527         0.000485      0.002679     -0.001532
      1.86307     11.40167      1.76207         0.001169      0.001495     -0.002387
     -0.13926      7.78425      8.62043        -0.000956      0.001277     -0.000341
     11.00112      3.88172      1.75816        -0.000260     -0.000423      0.000633
      9.06684      0.23484      8.65278         0.000174     -0.004958     -0.000935
      9.19855     11.40682      1.74921         0.001089     -0.000944     -0.002193
      7.20847      7.73922      8.64806         0.000398     -0.004197     -0.003048
     -0.12217     -0.01442      5.12741        -0.001142      0.001536      0.000202
     -2.12464     -3.65646     11.98156         0.000947      0.002277      0.001746
     -1.93784      7.49034      5.11757        -0.000199      0.002427      0.000134
     -3.90948      3.84782     11.99593        -0.002416     -0.000998      0.002542
      7.20303     -0.02443      5.13060         0.004244     -0.001457     -0.000692
      5.20202     -3.67472     12.00734        -0.000771      0.000003      0.000706
      5.38769      7.49580      5.12845        -0.000667      0.000058      0.000380
      3.40385      3.85202     11.99680         0.000495      0.001064     -0.000909
      1.31241      4.53887      4.73206         0.002123      0.000542      0.004091
     -0.67000      0.88922     11.60387         0.001888      0.001783      0.000546
     -0.48619     11.95592      4.68249         0.001401     -0.002568      0.001056
     -2.46899      8.37735     11.61254         0.000884     -0.000445      0.000748
      8.63468      4.52894      4.72808        -0.000136     -0.000997      0.000146
      6.65894      0.87228     11.61163        -0.001794     -0.000373     -0.000681
      6.90486     12.01884      4.71397        -0.002976      0.000291     -0.000611
      4.85648      8.39589     11.59290        -0.000156      0.000328      0.001040
      2.22011     -0.66430      2.12157        -0.000637     -0.000959     -0.000549
      0.23354     -4.33529      9.03688         0.000200      0.001209     -0.000196
      0.42169      6.85672      2.15821        -0.001257      0.000493     -0.000975
     -1.55717      3.21970      9.03225         0.002306      0.003636      0.000766
      9.54732     -0.66394      2.15525         0.000703     -0.002675      0.000729
      7.56563     -4.29816      9.02162         0.001098     -0.002149     -0.001188
      7.74571      6.85130      2.16096        -0.000110     -0.001109     -0.000229
      5.76624      3.19425      9.03359         0.000029     -0.000309     -0.002609
      1.16683      1.76422      6.58189        -0.001556      0.004038     -0.000269
     -0.82057     -1.87845     13.44244        -0.000927      0.001752     -0.000346
     -0.66120      9.30352      6.55168        -0.001500      0.000632     -0.000934
     -2.62797      5.63146     13.45589        -0.003658      0.002748      0.001867
      8.48763      1.75470      6.58901         0.000587     -0.001325     -0.001788
      6.50438     -1.89261     13.45349        -0.003705      0.000780      0.000040
      6.68527      9.27174      6.58428        -0.001145      0.000828      0.000764
      4.69335      5.63743     13.44460        -0.002631     -0.001008      0.000622
      2.37480      2.12441      0.28320        -0.001124     -0.000246      0.001091
      0.38901     -1.53141      7.20288         0.001619      0.000673     -0.001897
      0.57704      9.61974      0.30445         0.001265     -0.001299      0.000359
     -1.41530      5.97162      7.18626         0.002011      0.000885      0.000349
      9.70402      2.09803      0.31074         0.001244     -0.000097      0.001253
      7.78084     -1.53763      7.19598         0.001568     -0.003707     -0.000143
      7.89987      9.62497      0.30485         0.002115     -0.001570     -0.001178
      5.91279      5.96397      7.19193        -0.001287     -0.002336      0.000967
      3.85239     -1.57985      5.47807         0.000294      0.000587      0.000602
 -----------------------------------------------------------------------------------
    total drift:                               -0.027403     -0.095636     -0.085410


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2096.75232343 eV

  energy  without entropy=    -2096.75232343  energy(sigma->0) =    -2096.75232343

 d Force = 0.1039113E-03[-0.609E-05, 0.214E-03]  d Energy = 0.1037446E-03 0.167E-06
 d Force = 0.1738432E-01[ 0.169E-01, 0.178E-01]  d Ewald  = 0.1738389E-01 0.432E-06


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


    POTLOK:  cpu time      2.9122: real time      2.9241


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.951E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2145
 eigenvalue spectrum of G is  0.2145


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   1512.8106: real time   1530.3785
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.033   0.031   6.098
    2        0.034   6.036   0.032   6.102
    3        0.035   6.038   0.033   6.105
    4        0.034   6.036   0.032   6.103
    5        0.033   6.033   0.031   6.098
    6        0.033   6.034   0.031   6.098
    7        0.034   6.036   0.032   6.103
    8        0.033   6.033   0.031   6.098
    9        0.033   6.033   0.031   6.097
   10        0.033   6.034   0.031   6.098
   11        0.034   6.035   0.032   6.100
   12        0.034   6.035   0.032   6.100
   13        0.033   6.032   0.031   6.096
   14        0.034   6.036   0.033   6.103
   15        0.033   6.035   0.032   6.100
   16        0.033   6.033   0.031   6.097
   17        0.426   0.473   0.000   0.899
   18        0.423   0.468   0.000   0.891
   19        0.423   0.468   0.000   0.891
   20        0.424   0.469   0.000   0.894
   21        0.424   0.468   0.000   0.892
   22        0.424   0.469   0.000   0.892
   23        0.424   0.469   0.000   0.893
   24        0.423   0.468   0.000   0.891
   25        0.424   0.468   0.000   0.892
   26        0.424   0.469   0.000   0.893
   27        0.424   0.470   0.000   0.894
   28        0.423   0.468   0.000   0.891
   29        0.424   0.468   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.466   0.000   0.888
   32        0.665   1.027   0.000   1.692
   33        0.664   1.026   0.000   1.690
   34        0.664   1.025   0.000   1.689
   35        0.663   1.022   0.000   1.685
   36        0.664   1.025   0.000   1.689
   37        0.664   1.026   0.000   1.690
   38        0.664   1.027   0.000   1.691
   39        0.664   1.027   0.000   1.691
   40        0.665   1.029   0.000   1.693
   41        0.664   1.026   0.000   1.690
   42        0.664   1.027   0.000   1.691
   43        0.664   1.027   0.000   1.691
   44        0.668   1.033   0.000   1.701
   45        0.664   1.026   0.000   1.690
   46        0.664   1.025   0.000   1.689
   47        0.664   1.025   0.000   1.689
   48        0.668   1.034   0.000   1.702
   49        0.670   1.033   0.000   1.702
   50        0.666   1.027   0.000   1.693
   51        0.665   1.025   0.000   1.690
   52        0.665   1.026   0.000   1.692
   53        0.667   1.032   0.000   1.699
   54        0.665   1.027   0.000   1.692
   55        0.666   1.028   0.000   1.694
   56        0.666   1.027   0.000   1.693
   57        0.665   1.026   0.000   1.691
   58        0.666   1.027   0.000   1.692
   59        0.666   1.028   0.000   1.694
   60        0.665   1.026   0.000   1.691
   61        0.666   1.027   0.000   1.692
   62        0.665   1.026   0.000   1.692
   63        0.666   1.027   0.000   1.693
   64        0.669   1.031   0.000   1.700
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.694
   67        0.667   1.026   0.000   1.693
   68        0.667   1.026   0.000   1.693
   69        0.667   1.025   0.000   1.692
   70        0.667   1.026   0.000   1.693
   71        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.694
   73        0.667   1.027   0.000   1.695
   74        0.669   1.030   0.000   1.699
   75        0.667   1.027   0.000   1.694
   76        0.667   1.025   0.000   1.692
   77        0.667   1.026   0.000   1.693
   78        0.668   1.028   0.000   1.696
   79        0.667   1.026   0.000   1.693
   80        1.558   3.702   0.000   5.259
   81        1.557   3.698   0.000   5.254
   82        1.557   3.698   0.000   5.255
   83        1.557   3.698   0.000   5.255
   84        1.561   3.652   0.000   5.213
   85        1.557   3.698   0.000   5.255
   86        1.557   3.697   0.000   5.254
   87        1.557   3.698   0.000   5.254
   88        1.557   3.698   0.000   5.254
   89        1.557   3.698   0.000   5.255
   90        1.556   3.697   0.000   5.254
   91        1.556   3.697   0.000   5.253
   92        1.557   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.698   0.000   5.255
   95        1.557   3.698   0.000   5.255
   96        1.559   3.737   0.000   5.295
   97        1.558   3.732   0.000   5.291
   98        1.557   3.731   0.000   5.288
   99        1.557   3.728   0.000   5.286
  100        1.557   3.729   0.000   5.286
  101        1.557   3.730   0.000   5.287
  102        1.557   3.729   0.000   5.286
  103        1.557   3.731   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.731   0.000   5.288
  106        1.558   3.729   0.000   5.286
  107        1.557   3.731   0.000   5.288
  108        1.557   3.729   0.000   5.286
  109        1.557   3.730   0.000   5.287
  110        1.557   3.729   0.000   5.286
  111        1.557   3.729   0.000   5.286
  112        1.558   3.706   0.000   5.265
  113        1.561   3.653   0.000   5.215
  114        1.557   3.702   0.000   5.259
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.703   0.000   5.260
  118        1.557   3.703   0.000   5.261
  119        1.557   3.703   0.000   5.260
  120        1.557   3.703   0.000   5.260
  121        1.557   3.702   0.000   5.259
  122        1.558   3.704   0.000   5.261
  123        1.558   3.704   0.000   5.262
  124        1.557   3.702   0.000   5.259
  125        1.557   3.703   0.000   5.261
  126        1.557   3.702   0.000   5.259
  127        1.557   3.702   0.000   5.260
  128        1.556   3.746   0.000   5.301
  129        1.555   3.744   0.000   5.299
  130        1.556   3.748   0.000   5.304
  131        1.556   3.747   0.000   5.303
  132        1.556   3.748   0.000   5.304
  133        1.556   3.748   0.000   5.304
  134        1.555   3.747   0.000   5.302
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.555   3.750   0.000   5.306
  139        1.556   3.747   0.000   5.303
  140        1.556   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.303
  142        1.556   3.753   0.000   5.309
  143        1.556   3.748   0.000   5.304
  144        1.564   3.637   0.000   5.201
  145        1.560   3.692   0.000   5.253
  146        1.559   3.687   0.000   5.246
  147        1.559   3.687   0.000   5.246
  148        1.559   3.687   0.000   5.246
  149        1.559   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.246
  151        1.559   3.687   0.000   5.246
  152        1.559   3.687   0.000   5.246
  153        1.559   3.687   0.000   5.246
  154        1.559   3.688   0.000   5.247
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.246
  157        1.559   3.688   0.000   5.247
  158        1.559   3.686   0.000   5.245
  159        1.559   3.686   0.000   5.245
  160        1.562   3.725   0.000   5.287
  161        1.561   3.722   0.000   5.284
  162        1.561   3.724   0.000   5.286
  163        1.561   3.723   0.000   5.284
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.725   0.000   5.286
  167        1.561   3.724   0.000   5.286
  168        1.561   3.725   0.000   5.286
  169        1.561   3.724   0.000   5.285
  170        1.561   3.725   0.000   5.286
  171        1.561   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.286
  173        1.561   3.725   0.000   5.286
  174        1.561   3.724   0.000   5.285
  175        1.561   3.725   0.000   5.286
  176        1.559   3.694   0.000   5.254
  177        1.559   3.695   0.000   5.254
  178        1.564   3.641   0.000   5.205
  179        1.559   3.694   0.000   5.253
  180        1.560   3.694   0.000   5.254
  181        1.560   3.694   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.560   3.694   0.000   5.254
  184        1.559   3.694   0.000   5.254
  185        1.560   3.696   0.000   5.255
  186        1.559   3.694   0.000   5.254
  187        1.559   3.694   0.000   5.254
  188        1.560   3.694   0.000   5.253
  189        1.559   3.692   0.000   5.251
  190        1.559   3.694   0.000   5.254
  191        1.559   3.694   0.000   5.254
  192        1.559   3.733   0.000   5.293
  193        1.559   3.733   0.000   5.292
  194        1.559   3.731   0.000   5.291
  195        1.559   3.733   0.000   5.292
  196        1.559   3.733   0.000   5.292
  197        1.559   3.733   0.000   5.293
  198        1.559   3.734   0.000   5.294
  199        1.560   3.734   0.000   5.294
  200        1.560   3.735   0.000   5.295
  201        1.559   3.736   0.000   5.295
  202        1.559   3.733   0.000   5.293
  203        1.560   3.734   0.000   5.293
  204        1.559   3.733   0.000   5.293
  205        1.561   3.739   0.000   5.300
  206        1.559   3.733   0.000   5.293
  207        1.559   3.734   0.000   5.293
  208        0.442   0.677   5.760   6.879
--------------------------------------------------
tot        238.785 628.849   6.268 873.902



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.001
    2        0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000   0.000   0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19       -0.000   0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21        0.000   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        0.003   0.005   0.000   0.008
   45       -0.000  -0.000   0.000  -0.000
   46        0.000  -0.000   0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.003   0.005   0.000   0.008
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000   0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.006
   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        0.002   0.005   0.000   0.007
   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        0.009   0.102   0.000   0.111
   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   0.002   0.000   0.003
   97        0.000   0.002   0.000   0.002
   98        0.000   0.000   0.000   0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000   0.000   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   0.003   0.000   0.003
  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        0.009   0.105   0.000   0.114
  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   0.002   0.000   0.002
  143       -0.000  -0.000   0.000  -0.000
  144        0.008   0.119   0.000   0.127
  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   0.002   0.000   0.003
  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   0.002   0.000   0.003
  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        0.009   0.122   0.000   0.132
  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   0.001   0.000   0.001
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   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   0.001   0.000   0.001
  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   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.008   0.068   4.205   4.281
--------------------------------------------------
tot          0.056   0.555   4.205   4.815


 total amount of memory used by VASP MPI-rank0  1129254. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:     350460. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   wavefun   :      64143. kBytes
   fock_wrk  :     611451. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     8965.669
                            User time (sec):     8547.131
                          System time (sec):      418.537
                         Elapsed time (sec):     9081.760
  
                   Maximum memory used (kb):     1769796.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     16750773
                          Major page faults:          336
                 Voluntary context switches:       117860
