 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.09.19  17:56:10
 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 = 2
   EDIFFG = -0.01
   NSW = 150
   ISYM = 0
   ISMEAR = -2
   SIGMA = 0
   ISPIN = 2
   LWAVE = .True
   LCHARG = .True
   LMAXMIX = 4
   LORBIT = 11
   LHFCALC = .TRUE
   PRECFOCK = Fast
   AEXX = 0.385
   HFSCREEN = 0.2
   TIME = 0.4
   FERWE = 559*1 1 1 1 1 1 1 203*0
   FERDO = 559*1 0 1 207*0
   MAGMOM = 86*0 1 120*0.0 4
   NUPDOWN = 3
   LDIAG = .False

 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:  K Al Si  O Fe
  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  0.431  0.352  0.363- 144 2.96  89 2.99 176 3.00  96 3.02 192 3.04  86 3.04 124 3.06 140 3.35
                           108 3.39 160 3.51  33 3.65  64 3.66  18 3.69  29 3.71  60 3.77  46 3.80
   2  0.431  0.356  0.866-  87 2.83  88 2.94  97 2.97 177 2.99 193 3.00 145 3.07 125 3.08 109 3.44
                           141 3.45 161 3.51  32 3.59  19 3.68  65 3.69  28 3.69  61 3.80  47 3.81
   3  0.432  0.852  0.365-  91 2.95 146 2.97 126 3.02 194 3.02  98 3.04  84 3.07 178 3.08 110 3.39
                           142 3.42 162 3.52  35 3.61  66 3.65  31 3.67 208 3.71  62 3.74  44 3.86
   4  0.430  0.850  0.864- 147 2.94  90 2.95 179 2.98 195 3.00  99 3.02 127 3.04  85 3.04 143 3.38
                           111 3.40 163 3.53  34 3.60  67 3.63  17 3.66  30 3.69  63 3.75  45 3.82
   5  0.929  0.351  0.363-  93 2.95 148 2.97 180 2.99 100 3.01 196 3.03 120 3.06  82 3.07 136 3.39
                           104 3.41 164 3.50  37 3.62  68 3.63  25 3.69  22 3.69  56 3.78  42 3.84
   6  0.930  0.350  0.864- 181 2.94  92 2.95 149 2.95 101 3.00 197 3.02  83 3.05 121 3.06 137 3.36
                           105 3.38 165 3.50  36 3.61  69 3.62  23 3.68  24 3.69  57 3.76  43 3.82
   7  0.929  0.850  0.365-  95 2.95 150 2.95 182 2.96 102 3.02 198 3.02 122 3.05  80 3.08 138 3.36
                           106 3.38 166 3.52  39 3.61  70 3.63  20 3.69  27 3.69  58 3.76  40 3.84
   8  0.929  0.850  0.862-  94 2.94 151 2.97 183 2.98 103 3.00 199 3.04  81 3.05 123 3.08 139 3.39
                           107 3.39 167 3.48  71 3.62  38 3.62  21 3.68  26 3.69  59 3.78  41 3.82
   9  0.071  0.150  0.135- 152 2.95  81 2.96 184 3.00 200 3.01 104 3.02 116 3.03  94 3.06 132 3.41
                           100 3.41 168 3.53  41 3.61  72 3.63  21 3.68  26 3.70  52 3.76  38 3.84
  10  0.070  0.148  0.636-  80 2.94 185 2.97 153 2.98 105 3.01 117 3.02 201 3.04  95 3.06 101 3.37
                           133 3.37 169 3.48  73 3.62  40 3.62  27 3.68  20 3.69  53 3.72  39 3.82
  11  0.070  0.648  0.136-  83 2.95 154 2.96 186 2.98 202 2.99 118 3.01 106 3.02  92 3.05 102 3.37
                           134 3.38 170 3.51  43 3.61  74 3.62  24 3.68  23 3.68  54 3.71  36 3.82
  12  0.070  0.650  0.635- 155 2.93  82 2.95 187 3.00 107 3.01 203 3.01  93 3.03 119 3.05 135 3.39
                           103 3.41 171 3.52  42 3.61  75 3.61  22 3.68  25 3.68  55 3.77  37 3.81
  13  0.571  0.150  0.137-  85 2.95 156 2.97 188 2.99 108 3.01 204 3.02 112 3.06  90 3.09 128 3.37
                            96 3.43 172 3.49  45 3.61  76 3.62  17 3.68  30 3.70  48 3.79  34 3.84
  14  0.571  0.150  0.634-  84 2.85 113 2.88 157 2.92 189 2.99 109 3.04 205 3.04  91 3.05 129 3.41
                           173 3.56  97 3.57  44 3.60  77 3.61 208 3.64  31 3.67  49 3.78  35 3.83
  15  0.570  0.647  0.131-  87 2.77 158 2.97 190 2.99 206 3.02  88 3.05 110 3.09 114 3.11 130 3.41
                            98 3.45  47 3.59 174 3.59  28 3.66  78 3.67  19 3.71  50 3.81  32 3.83
  16  0.570  0.650  0.636-  86 2.95 159 2.97 191 3.01 207 3.01 111 3.01 115 3.07  89 3.09 131 3.37
                            99 3.40 175 3.52  46 3.61  79 3.63  18 3.69  29 3.71  51 3.78  33 3.84
  17  0.391  0.085  0.898- 145 1.73 112 1.73 179 1.74  85 1.75  65 3.05  75 3.12  45 3.20  48 3.23
                             4 3.66  13 3.68   2 4.34
  18  0.391  0.588  0.396- 115 1.74 176 1.74 146 1.74  86 1.75  66 3.06  72 3.12  46 3.20  51 3.24
                             1 3.69  16 3.69   3 4.23
  19  0.383  0.587  0.894- 177 1.72 114 1.72 147 1.73  87 1.95  67 3.04  73 3.09  50 3.22   2 3.68
                            15 3.71   4 4.20
  20  0.892  0.087  0.397- 117 1.74 182 1.74  80 1.74 148 1.74  68 3.06  78 3.11  40 3.18  53 3.23
                             7 3.69  10 3.69   5 4.24
  21  0.891  0.087  0.896- 183 1.74 116 1.74 149 1.74  81 1.75  69 3.05  79 3.12  41 3.20  52 3.24
                             8 3.68   9 3.68   6 4.23
  22  0.891  0.588  0.397- 180 1.74 119 1.74 150 1.74  82 1.75  70 3.05  76 3.12  42 3.20  55 3.24
                            12 3.68   5 3.69   7 4.21
  23  0.892  0.586  0.896- 118 1.74 181 1.74  83 1.74 151 1.74  71 3.05  77 3.10  43 3.18  54 3.23
                             6 3.68  11 3.68   8 4.25
  24  0.109  0.413  0.104- 121 1.74 186 1.74 152 1.74  92 1.75  72 3.06  66 3.12  36 3.20  57 3.24
                            11 3.68   6 3.69   9 4.21
  25  0.108  0.413  0.603- 120 1.74 187 1.74 153 1.74  93 1.75  73 3.05  67 3.13  37 3.18  56 3.24
                            12 3.68   5 3.69  10 4.26
  26  0.107  0.912  0.102- 123 1.73 184 1.74 154 1.74  94 1.75  74 3.04  64 3.12  38 3.18  59 3.24
                             8 3.69   9 3.70  11 4.24
  27  0.108  0.912  0.604- 185 1.73 122 1.74 155 1.74  95 1.75  75 3.05  65 3.12  39 3.20  58 3.24
                            10 3.68   7 3.69  12 4.20
  28  0.609  0.414  0.104- 125 1.74 190 1.74 156 1.75  88 1.75  76 3.06  70 3.12  32 3.21  61 3.24
                            15 3.66   2 3.69  13 4.24
  29  0.609  0.412  0.603- 124 1.74 191 1.74 157 1.74  89 1.75  77 3.05  71 3.12  33 3.21  60 3.23
                            16 3.71   1 3.71  14 4.19
  30  0.609  0.913  0.104- 127 1.74 188 1.74 158 1.74  90 1.75  78 3.06  68 3.12  34 3.21  63 3.24
                             4 3.69  13 3.70  15 4.21
  31  0.608  0.914  0.604- 126 1.74 189 1.74 159 1.75  91 1.75  79 3.06  69 3.13  35 3.21  62 3.24
                             3 3.67  14 3.67  16 4.24
  32  0.382  0.400  0.084-  88 1.59 130 1.60 160 1.62 193 1.63  48 2.99  57 3.07  28 3.21   2 3.59
                            15 3.83
  33  0.383  0.399  0.585-  89 1.59 131 1.60 161 1.62 192 1.62  49 3.01  56 3.06  29 3.21   1 3.65
                            16 3.84
  34  0.382  0.898  0.083-  90 1.59 128 1.60 162 1.62 195 1.62  50 2.97  59 3.06  30 3.21   4 3.60
                            13 3.84
  35  0.382  0.902  0.585-  91 1.59 129 1.60 163 1.62 194 1.63  51 2.99  58 3.06  31 3.21   3 3.61
                            14 3.83
  36  0.883  0.399  0.085-  92 1.59 134 1.60 164 1.62 197 1.62  52 2.99  61 3.07  24 3.20   6 3.61
                            11 3.82
  37  0.884  0.401  0.586-  93 1.59 135 1.60 165 1.62 196 1.62  53 2.99  60 3.08  25 3.18   5 3.62
                            12 3.81
  38  0.883  0.900  0.085-  94 1.59 132 1.60 166 1.62 199 1.62  54 2.98  63 3.07  26 3.18   8 3.62
                             9 3.84
  39  0.882  0.899  0.586-  95 1.59 133 1.60 167 1.62 198 1.62  55 2.98  62 3.07  27 3.20   7 3.61
                            10 3.82
  40  0.117  0.101  0.415-  80 1.58 138 1.60 168 1.62 201 1.62  56 2.99  49 3.10  20 3.18  10 3.62
                             7 3.84
  41  0.117  0.100  0.913-  81 1.59 139 1.60 169 1.62 200 1.62  57 2.99  48 3.07  21 3.20   9 3.61
                             8 3.82
  42  0.117  0.601  0.415-  82 1.59 136 1.60 170 1.62 203 1.62  58 2.99  51 3.06  22 3.20  12 3.61
                             5 3.84
  43  0.116  0.600  0.915-  83 1.58 137 1.60 171 1.62 202 1.62  59 2.98  50 3.06  23 3.18  11 3.61
                             6 3.82
  44  0.623  0.102  0.416-  84 1.58 142 1.60 205 1.62 172 1.62  60 2.98  53 3.06  14 3.60   3 3.86

  45  0.617  0.100  0.916-  85 1.59 143 1.60 173 1.62 204 1.62  61 2.99  52 3.07  17 3.20  13 3.61
                             4 3.82
  46  0.617  0.601  0.415-  86 1.59 140 1.60 174 1.62 207 1.62  62 2.99  55 3.07  18 3.20  16 3.61
                             1 3.80
  47  0.624  0.600  0.915- 141 1.59 206 1.61 175 1.61  87 1.73  63 2.99  54 3.05  15 3.59   2 3.81

  48  0.326  0.197  0.076- 112 1.58  96 1.62 160 1.62 200 1.62  32 2.99  41 3.07  64 3.09  17 3.23
                            13 3.79   1 3.95   9 4.06
  49  0.327  0.198  0.582- 113 1.58  97 1.61 201 1.62 161 1.62  33 3.01  65 3.07  40 3.10  14 3.78
                             2 3.92  10 4.03
  50  0.325  0.698  0.078- 114 1.58  98 1.62 202 1.62 162 1.62  34 2.97  43 3.06  66 3.10  19 3.22
                            15 3.81   3 3.96  11 4.05
  51  0.328  0.699  0.577- 115 1.58 203 1.62 163 1.62  99 1.62  35 2.99  42 3.06  67 3.10  18 3.24
                            16 3.78   4 3.96  12 4.08
  52  0.828  0.197  0.078- 116 1.58 100 1.62 204 1.62 164 1.62  36 2.99  45 3.07  68 3.10  21 3.24
                             9 3.76   5 3.94  13 4.08
  53  0.832  0.199  0.579- 117 1.58 205 1.61 165 1.62 101 1.62  37 2.99  44 3.06  69 3.10  20 3.23
                            10 3.72   6 3.93  14 4.10
  54  0.832  0.698  0.079- 118 1.58 206 1.62 102 1.62 166 1.62  38 2.98  47 3.05  70 3.10  23 3.23
                            11 3.71   7 3.95  15 4.10
  55  0.827  0.697  0.578- 119 1.58 103 1.62 167 1.62 207 1.62  39 2.98  46 3.07  71 3.10  22 3.24
                            12 3.77   8 3.93  16 4.07
  56  0.173  0.303  0.423- 120 1.58 104 1.62 168 1.62 192 1.62  40 2.99  33 3.06  72 3.10  25 3.24
                             5 3.78   9 3.97   1 4.10
  57  0.172  0.302  0.922- 121 1.58 169 1.62 105 1.62 193 1.62  41 2.99  32 3.07  73 3.10  24 3.24
                             6 3.76  10 3.94   2 4.08
  58  0.172  0.803  0.423- 122 1.58 170 1.62 194 1.62 106 1.62  42 2.99  35 3.06  74 3.10  27 3.24
                             7 3.76  11 3.96   3 4.10
  59  0.172  0.801  0.922- 123 1.58 107 1.62 171 1.62 195 1.62  43 2.98  34 3.06  75 3.09  26 3.24
                             8 3.78  12 3.95   4 4.08
  60  0.674  0.303  0.423- 124 1.58 172 1.62 196 1.62 108 1.62  44 2.98  37 3.08  76 3.10  29 3.23
                             1 3.77  13 3.94   5 4.07
  61  0.673  0.303  0.923- 125 1.58 173 1.62 109 1.62 197 1.62  45 2.99  36 3.07  77 3.10  28 3.24
                             2 3.80  14 3.99   6 4.08
  62  0.672  0.803  0.423- 126 1.58 110 1.62 174 1.62 198 1.62  46 2.99  39 3.07  78 3.10  31 3.24
                             3 3.74  15 4.03   7 4.07
  63  0.672  0.803  0.923- 127 1.58 199 1.62 111 1.62 175 1.62  47 2.99  38 3.07  79 3.10  30 3.24
                             4 3.75  16 3.96   8 4.09
  64  0.321  0.081  0.195- 184 1.59 144 1.60 128 1.62  96 1.63  48 3.09  26 3.12 208 3.13   1 3.66
                            13 4.00   9 4.05
  65  0.320  0.083  0.701- 185 1.59 145 1.59 129 1.63  97 1.64  17 3.05  49 3.07  27 3.12   2 3.69
                            10 4.02  14 4.10
  66  0.322  0.583  0.198- 186 1.59 146 1.59 130 1.62  98 1.64  18 3.06  50 3.10  24 3.12   3 3.65
                            15 4.05  11 4.05
  67  0.323  0.583  0.697- 187 1.59 147 1.60 131 1.62  99 1.64  19 3.04  51 3.10  25 3.13   4 3.63
                            16 4.00  12 4.06
  68  0.822  0.082  0.199- 188 1.59 148 1.59 132 1.62 100 1.64  20 3.06  52 3.10  30 3.12   5 3.63
                             9 4.03  13 4.06
  69  0.823  0.083  0.699- 189 1.59 149 1.60 133 1.62 101 1.64  21 3.05  53 3.10  31 3.13   6 3.62
                            10 4.00  14 4.06
  70  0.823  0.583  0.199- 190 1.59 150 1.60 134 1.62 102 1.64  22 3.05  54 3.10  28 3.12   7 3.63
                            11 4.00  15 4.06
  71  0.822  0.582  0.699- 191 1.59 151 1.60 135 1.62 103 1.64  23 3.05  55 3.10  29 3.12   8 3.62
                            12 4.03  16 4.06
  72  0.178  0.418  0.302- 176 1.59 152 1.60 136 1.62 104 1.64  24 3.06  56 3.10  18 3.12   9 3.63
                             5 4.02   1 4.06
  73  0.174  0.416  0.800- 177 1.59 153 1.59 137 1.62 105 1.64  25 3.05  19 3.09  57 3.10  10 3.62
                             6 3.98   2 4.07
  74  0.172  0.916  0.299- 178 1.59 154 1.59 138 1.62 106 1.64  26 3.04  58 3.10  11 3.62   7 3.97
                             3 4.14
  75  0.177  0.916  0.801- 179 1.59 155 1.60 139 1.62 107 1.64  27 3.05  59 3.09  17 3.12  12 3.61
                             8 4.01   4 4.06
  76  0.678  0.418  0.302- 180 1.59 156 1.59 140 1.62 108 1.64  28 3.06  60 3.10  22 3.12  13 3.62
                             1 3.99   5 4.05
  77  0.681  0.416  0.801- 181 1.59 157 1.59 141 1.62 109 1.64  29 3.05  23 3.10  61 3.10  14 3.61
                             6 4.01   2 4.06
  78  0.680  0.917  0.302- 182 1.59 158 1.60 142 1.62 110 1.64  30 3.06  62 3.10  20 3.11  15 3.67
                             7 4.02   3 4.02
  79  0.677  0.918  0.801- 183 1.59 159 1.60 143 1.62 111 1.64  31 3.06  63 3.10  21 3.12  16 3.63
                             4 4.01   8 4.05
  80  0.011  0.077  0.426-  40 1.58  20 1.74  10 2.94   7 3.08
  81  0.009  0.075  0.923-  41 1.59  21 1.75   9 2.96   8 3.05
  82  0.010  0.577  0.424-  42 1.59  22 1.75  12 2.95   5 3.07
  83  0.009  0.575  0.925-  43 1.58  23 1.74  11 2.95   6 3.05
  84  0.518  0.078  0.430-  44 1.58 208 1.85  14 2.85   3 3.07
  85  0.510  0.075  0.926-  45 1.59  17 1.75  13 2.95   4 3.04
  86  0.510  0.576  0.425-  46 1.59  18 1.75  16 2.95   1 3.04
  87  0.510  0.567  0.931-  47 1.73  19 1.95  15 2.77   2 2.83
  88  0.490  0.424  0.076-  32 1.59  28 1.75   2 2.94  15 3.05
  89  0.490  0.422  0.576-  33 1.59  29 1.75   1 2.99  16 3.09
  90  0.490  0.923  0.075-  34 1.59  30 1.75   4 2.95  13 3.09
  91  0.490  0.926  0.576-  35 1.59  31 1.75   3 2.95  14 3.05
  92  0.990  0.424  0.076-  36 1.59  24 1.75   6 2.95  11 3.05
  93  0.991  0.426  0.575-  37 1.59  25 1.75   5 2.95  12 3.03
  94  0.989  0.925  0.073-  38 1.59  26 1.75   8 2.94   9 3.06
  95  0.989  0.923  0.576-  39 1.59  27 1.75   7 2.95  10 3.06
  96  0.351  0.171  0.165-  48 1.62  64 1.63   1 3.02  13 3.43
  97  0.348  0.175  0.674-  49 1.61  65 1.64   2 2.97  14 3.57
  98  0.352  0.671  0.166-  50 1.62  66 1.64   3 3.04  15 3.45
  99  0.353  0.671  0.665-  51 1.62  67 1.64   4 3.02  16 3.40
 100  0.853  0.170  0.167-  52 1.62  68 1.64   5 3.01   9 3.41
 101  0.856  0.171  0.668-  53 1.62  69 1.64   6 3.00  10 3.37
 102  0.856  0.671  0.167-  54 1.62  70 1.64   7 3.02  11 3.37
 103  0.853  0.670  0.667-  55 1.62  71 1.64   8 3.00  12 3.41
 104  0.147  0.330  0.334-  56 1.62  72 1.64   9 3.02   5 3.41
 105  0.144  0.329  0.833-  57 1.62  73 1.64  10 3.01   6 3.38
 106  0.144  0.829  0.333-  58 1.62  74 1.64  11 3.02   7 3.38
 107  0.145  0.829  0.833-  59 1.62  75 1.64  12 3.01   8 3.39
 108  0.648  0.330  0.334-  60 1.62  76 1.64  13 3.01   1 3.39
 109  0.648  0.330  0.834-  61 1.62  77 1.64  14 3.04   2 3.44
 110  0.648  0.830  0.334-  62 1.62  78 1.64  15 3.09   3 3.39
 111  0.647  0.829  0.833-  63 1.62  79 1.64  16 3.01   4 3.40
 112  0.384  0.157  0.007-  48 1.58  17 1.73  13 3.06
 113  0.390  0.157  0.521-  49 1.58 208 1.83  14 2.88
 114  0.380  0.660  0.005-  50 1.58  19 1.72  15 3.11
 115  0.384  0.660  0.507-  51 1.58  18 1.74  16 3.07
 116  0.884  0.157  0.007-  52 1.58  21 1.74   9 3.03
 117  0.889  0.159  0.509-  53 1.58  20 1.74  10 3.02
 118  0.887  0.658  0.008-  54 1.58  23 1.74  11 3.01
 119  0.884  0.658  0.507-  55 1.58  22 1.74  12 3.05
 120  0.116  0.343  0.493-  56 1.58  25 1.74   5 3.06
 121  0.116  0.342  0.993-  57 1.58  24 1.74   6 3.06
 122  0.116  0.842  0.493-  58 1.58  27 1.74   7 3.05
 123  0.116  0.841  0.993-  59 1.58  26 1.73   8 3.08
 124  0.616  0.342  0.492-  60 1.58  29 1.74   1 3.06
 125  0.616  0.343  0.993-  61 1.58  28 1.74   2 3.08
 126  0.615  0.843  0.493-  62 1.58  31 1.74   3 3.02
 127  0.615  0.843  0.993-  63 1.58  30 1.74   4 3.04
 128  0.371  0.001  0.149-  34 1.60  64 1.62  13 3.37
 129  0.371  0.004  0.653-  35 1.60  65 1.63  14 3.41
 130  0.372  0.502  0.152-  32 1.60  66 1.62  15 3.41
 131  0.374  0.502  0.653-  33 1.60  67 1.62  16 3.37
 132  0.873  0.001  0.153-  38 1.60  68 1.62   9 3.41
 133  0.874  0.002  0.655-  39 1.60  69 1.62  10 3.37
 134  0.873  0.501  0.154-  36 1.60  70 1.62  11 3.38
 135  0.874  0.502  0.655-  37 1.60  71 1.62  12 3.39
 136  0.127  0.499  0.346-  42 1.60  72 1.62   5 3.39
 137  0.125  0.497  0.846-  43 1.60  73 1.62   6 3.36
 138  0.122  0.997  0.344-  40 1.60  74 1.62   7 3.36
 139  0.127  0.998  0.845-  41 1.60  75 1.62   8 3.39
 140  0.627  0.499  0.347-  46 1.60  76 1.62   1 3.35
 141  0.633  0.500  0.845-  47 1.59  77 1.62   2 3.45
 142  0.631  1.000  0.347-  44 1.60  78 1.62   3 3.42
 143  0.627  0.998  0.847-  45 1.60  79 1.62   4 3.38
 144  0.376  0.136  0.310-  64 1.60 208 1.81   1 2.96
 145  0.372  0.133  0.816-  65 1.59  17 1.73   2 3.07
 146  0.373  0.635  0.314-  66 1.59  18 1.74   3 2.97
 147  0.373  0.636  0.813-  67 1.60  19 1.73   4 2.94
 148  0.873  0.135  0.314-  68 1.59  20 1.74   5 2.97
 149  0.872  0.135  0.815-  69 1.60  21 1.74   6 2.95
 150  0.873  0.636  0.315-  70 1.60  22 1.74   7 2.95
 151  0.872  0.635  0.815-  71 1.60  23 1.74   8 2.97
 152  0.128  0.365  0.186-  72 1.60  24 1.74   9 2.95
 153  0.124  0.364  0.684-  73 1.59  25 1.74  10 2.98
 154  0.122  0.863  0.184-  74 1.59  26 1.74  11 2.96
 155  0.127  0.863  0.686-  75 1.60  27 1.74  12 2.93
 156  0.627  0.366  0.186-  76 1.59  28 1.75  13 2.97
 157  0.630  0.363  0.685-  77 1.59  29 1.74  14 2.92
 158  0.629  0.865  0.186-  78 1.60  30 1.74  15 2.97
 159  0.627  0.866  0.686-  79 1.60  31 1.75  16 2.97
 160  0.362  0.319  0.124-  48 1.62  32 1.62   1 3.51
 161  0.362  0.319  0.626-  33 1.62  49 1.62   2 3.51
 162  0.362  0.820  0.126-  50 1.62  34 1.62   3 3.52
 163  0.363  0.820  0.625-  51 1.62  35 1.62   4 3.53
 164  0.864  0.318  0.126-  36 1.62  52 1.62   5 3.50
 165  0.868  0.320  0.627-  37 1.62  53 1.62   6 3.50
 166  0.868  0.820  0.127-  54 1.62  38 1.62   7 3.52
 167  0.863  0.818  0.627-  39 1.62  55 1.62   8 3.48
 168  0.137  0.182  0.375-  40 1.62  56 1.62   9 3.53
 169  0.135  0.181  0.873-  41 1.62  57 1.62  10 3.48
 170  0.137  0.682  0.374-  42 1.62  58 1.62  11 3.51
 171  0.135  0.680  0.873-  43 1.62  59 1.62  12 3.52
 172  0.639  0.182  0.374-  60 1.62  44 1.62  13 3.49
 173  0.636  0.181  0.875-  45 1.62  61 1.62  14 3.56
 174  0.636  0.682  0.375-  46 1.62  62 1.62  15 3.59
 175  0.635  0.681  0.874-  47 1.61  63 1.62  16 3.52
 176  0.298  0.469  0.344-  72 1.59  18 1.74   1 3.00
 177  0.293  0.468  0.841-  73 1.59  19 1.72   2 2.99
 178  0.292  0.969  0.341-  74 1.59 208 1.81   3 3.08
 179  0.297  0.967  0.844-  75 1.59  17 1.74   4 2.98
 180  0.798  0.469  0.344-  76 1.59  22 1.74   5 2.99
 181  0.801  0.466  0.843-  77 1.59  23 1.74   6 2.94
 182  0.800  0.968  0.344-  78 1.59  20 1.74   7 2.96
 183  0.797  0.968  0.843-  79 1.59  21 1.74   8 2.98
 184  0.201  0.030  0.156-  64 1.59  26 1.74   9 3.00
 185  0.201  0.031  0.659-  65 1.59  27 1.73  10 2.97
 186  0.202  0.532  0.156-  66 1.59  24 1.74  11 2.98
 187  0.203  0.531  0.656-  67 1.59  25 1.74  12 3.00
 188  0.702  0.031  0.157-  68 1.59  30 1.74  13 2.99
 189  0.703  0.032  0.656-  69 1.59  31 1.74  14 2.99
 190  0.703  0.532  0.156-  70 1.59  28 1.74  15 2.99
 191  0.702  0.531  0.656-  71 1.59  29 1.74  16 3.01
 192  0.295  0.350  0.478-  56 1.62  33 1.62   1 3.04
 193  0.294  0.350  0.977-  57 1.62  32 1.63   2 3.00
 194  0.294  0.851  0.478-  58 1.62  35 1.63   3 3.02
 195  0.294  0.847  0.976-  59 1.62  34 1.62   4 3.00
 196  0.795  0.351  0.480-  60 1.62  37 1.62   5 3.03
 197  0.794  0.349  0.979-  61 1.62  36 1.62   6 3.02
 198  0.794  0.850  0.480-  62 1.62  39 1.62   7 3.02
 199  0.794  0.849  0.978-  63 1.62  38 1.62   8 3.04
 200  0.205  0.150  0.020-  48 1.62  41 1.62   9 3.01
 201  0.206  0.149  0.521-  49 1.62  40 1.62  10 3.04
 202  0.203  0.650  0.022-  50 1.62  43 1.62  11 2.99
 203  0.206  0.651  0.521-  51 1.62  42 1.62  12 3.01
 204  0.706  0.150  0.022-  52 1.62  45 1.62  13 3.02
 205  0.711  0.152  0.523-  53 1.61  44 1.62  14 3.04
 206  0.711  0.652  0.022-  47 1.61  54 1.62  15 3.02
 207  0.705  0.650  0.522-  55 1.62  46 1.62  16 3.01
 208  0.393  0.090  0.399- 178 1.81 144 1.81 113 1.83  84 1.85  64 3.13  14 3.64   3 3.71   1 4.23



IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     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)
     0.430888988  0.351596422  0.362640402
     0.430514250  0.356419483  0.865969817
     0.431639393  0.851991448  0.365188006
     0.430033416  0.850497636  0.864087426
     0.929317793  0.350695971  0.363409351
     0.929606123  0.350427077  0.864185215
     0.929206434  0.850478244  0.364839339
     0.928857942  0.850344669  0.862435258
     0.070539303  0.150191499  0.135076463
     0.070360863  0.148146181  0.636484117
     0.069546762  0.648388049  0.135646347
     0.070410867  0.649584872  0.635492295
     0.570823891  0.150112442  0.137277468
     0.571386531  0.149744782  0.633993929
     0.569849926  0.647207379  0.130958540
     0.570178908  0.649532502  0.635861429
     0.391240406  0.085355244  0.897564022
     0.391429785  0.587927244  0.396285207
     0.383006442  0.587361061  0.894244433
     0.892281638  0.087341813  0.396882088
     0.890894818  0.086777046  0.896247816
     0.891490520  0.587738125  0.396711982
     0.891562708  0.586282950  0.896149104
     0.108755945  0.412863569  0.103566101
     0.108379984  0.413209897  0.602880963
     0.107126939  0.911922883  0.102229185
     0.107840572  0.911629166  0.604018041
     0.608860778  0.413686501  0.103747640
     0.609108415  0.411777500  0.603449163
     0.608884721  0.912649612  0.103926025
     0.608364390  0.914116225  0.603849031
     0.382016826  0.399692374  0.083966388
     0.382571876  0.399143192  0.585132279
     0.381731797  0.898359010  0.083424988
     0.381875474  0.901526598  0.584883903
     0.882782637  0.399184046  0.085325605
     0.884216884  0.400849012  0.585883886
     0.883022332  0.899719058  0.084700468
     0.882284685  0.899290458  0.585938057
     0.117097286  0.101000579  0.415092726
     0.116522935  0.099815537  0.913376479
     0.117425181  0.601053996  0.414743573
     0.116112571  0.599977288  0.914870001
     0.622934471  0.102202612  0.416329617
     0.617306361  0.100310599  0.915771986
     0.617274014  0.600738033  0.415399928
     0.623910772  0.600483548  0.915206191
     0.326327836  0.197329628  0.076035079
     0.326919826  0.197798428  0.582401341
     0.325173903  0.698158003  0.077615247
     0.327548642  0.698637317  0.576792869
     0.827809791  0.196904464  0.077587850
     0.832453911  0.199031970  0.579124448
     0.832028151  0.698486415  0.078768912
     0.827254113  0.696965618  0.577632304
     0.172959755  0.303248536  0.422707467
     0.171714912  0.302435991  0.921997589
     0.171911769  0.803461787  0.422606478
     0.171887566  0.801477635  0.921931443
     0.673540365  0.303457554  0.423085752
     0.672500307  0.302729943  0.923128715
     0.672062866  0.803322627  0.423302737
     0.671904006  0.802828028  0.922758870
     0.320933675  0.081167765  0.194899906
     0.320454015  0.082986603  0.701149592
     0.321995845  0.582642069  0.198028451
     0.322528256  0.582790777  0.697017480
     0.822231400  0.082211758  0.198613049
     0.823141495  0.083039699  0.698975230
     0.823116342  0.582707005  0.198803013
     0.822210741  0.582274360  0.698829652
     0.177884063  0.418087684  0.301608104
     0.173622488  0.415923580  0.799715085
     0.172006077  0.916465554  0.299385949
     0.177259344  0.916421037  0.801353235
     0.677965727  0.418163158  0.301723211
     0.680541031  0.415911211  0.800556938
     0.679764291  0.917368990  0.301636807
     0.677358265  0.917504920  0.801473420
     0.010794455  0.077344427  0.426075224
     0.009196095  0.074850820  0.922924123
     0.010110584  0.576535854  0.424400007
     0.009318237  0.575047665  0.924520883
     0.518128927  0.078203638  0.430144568
     0.510122095  0.074675864  0.925660723
     0.509722989  0.575923734  0.424655799
     0.510291049  0.566514080  0.930702412
     0.489934532  0.424275249  0.075752196
     0.490214266  0.422400882  0.576165920
     0.489727511  0.922529478  0.075403890
     0.489860074  0.926031709  0.576398590
     0.990110043  0.423942316  0.075704326
     0.990867672  0.426457290  0.574999157
     0.989472107  0.924866126  0.073395602
     0.989332501  0.922823996  0.575783630
     0.350727928  0.170589324  0.164905394
     0.347832413  0.174840233  0.673702089
     0.352259643  0.670697530  0.165859537
     0.353379521  0.671146614  0.665473759
     0.853389696  0.170253903  0.166702890
     0.856357519  0.171311359  0.667666272
     0.855900133  0.670886735  0.167233604
     0.852979067  0.670142775  0.666623857
     0.147317496  0.330156436  0.333812299
     0.144416457  0.328528593  0.832557963
     0.144085894  0.829497145  0.333124089
     0.145308856  0.828593995  0.833332364
     0.647759497  0.330310613  0.334086332
     0.647924894  0.329546653  0.833972670
     0.647617548  0.830191082  0.334305310
     0.646635877  0.829203890  0.833397222
     0.384003395  0.157158911  0.007496210
     0.390469043  0.156869276  0.520527343
     0.379738443  0.659620825  0.005211783
     0.384272143  0.659553934  0.506653052
     0.884298526  0.157146525  0.007354601
     0.888534481  0.159052023  0.508769595
     0.887443337  0.657840020  0.007973581
     0.883902502  0.658022876  0.507334889
     0.116335946  0.342623567  0.492787948
     0.115895665  0.341956361  0.992949773
     0.115733525  0.842304851  0.493362719
     0.116225760  0.841203646  0.992866315
     0.615768217  0.341745313  0.492383422
     0.616367324  0.342950185  0.993391608
     0.614713415  0.842812466  0.492785953
     0.615486536  0.842654876  0.992778171
     0.371386517  0.001107729  0.148943870
     0.371312129  0.003562777  0.652534585
     0.372149935  0.501740452  0.152248146
     0.373649656  0.502332981  0.652549314
     0.872603217  0.001277668  0.153094541
     0.873802034  0.001887227  0.654811844
     0.873265852  0.501331124  0.153919741
     0.874007753  0.502344187  0.654759830
     0.126998210  0.498799583  0.346397918
     0.124525759  0.497364972  0.846242479
     0.122128130  0.997340268  0.344335370
     0.126785453  0.997804134  0.845487318
     0.626990293  0.498633773  0.346966801
     0.633410028  0.500107961  0.845015344
     0.631105725  0.999888907  0.346630639
     0.627088351  0.998326627  0.847183060
     0.375950274  0.135763051  0.310460431
     0.372169448  0.133289534  0.816192474
     0.373108844  0.635354939  0.313667820
     0.372557063  0.635765815  0.812993265
     0.872802834  0.134718236  0.314280562
     0.872281557  0.135440286  0.814722581
     0.873116122  0.635651591  0.314540307
     0.871787537  0.634888730  0.814596397
     0.127502710  0.365072472  0.185893645
     0.123572526  0.363959540  0.684208550
     0.122071694  0.862936734  0.183784391
     0.126960940  0.862994833  0.685607805
     0.627363193  0.365708511  0.186083388
     0.629602533  0.363164765  0.684991082
     0.628947599  0.864565139  0.185909828
     0.626731631  0.865690032  0.685834281
     0.362310777  0.318674071  0.124318363
     0.361856972  0.318911768  0.626192261
     0.361630620  0.819625760  0.126355430
     0.362698659  0.820083249  0.625043532
     0.864307880  0.318415058  0.126120397
     0.868366521  0.320458563  0.627308085
     0.867683765  0.819776772  0.126721570
     0.863214975  0.818462427  0.626591457
     0.136816256  0.181782327  0.374528097
     0.135405922  0.180894651  0.873041015
     0.136562383  0.681990784  0.374221707
     0.135234787  0.679979268  0.873389261
     0.639216924  0.182205926  0.374477078
     0.635617501  0.181210674  0.875195297
     0.636168611  0.681903943  0.375280676
     0.634801656  0.681043811  0.874310825
     0.297834417  0.469335830  0.343808902
     0.293218241  0.468041181  0.841124180
     0.291886252  0.968915509  0.341300267
     0.297368553  0.966631869  0.844358076
     0.797911525  0.469122198  0.343648817
     0.800538003  0.466111382  0.842872768
     0.799866693  0.967859402  0.343901357
     0.797348321  0.968081082  0.843392296
     0.201316976  0.030347729  0.155754701
     0.200621223  0.030637905  0.658746690
     0.202034337  0.531712984  0.156476615
     0.202757711  0.531451035  0.655857852
     0.702221651  0.031470840  0.156665545
     0.703083040  0.032149663  0.655972510
     0.703078894  0.532215431  0.156418671
     0.702271897  0.530716406  0.656215720
     0.294927507  0.349640687  0.478075011
     0.293801001  0.349888057  0.976992683
     0.294013913  0.851285159  0.477585797
     0.293998590  0.847056724  0.976161125
     0.795312207  0.351082811  0.479614100
     0.794463870  0.349153079  0.978660700
     0.793837033  0.850133201  0.479548711
     0.793667305  0.848508612  0.978356644
     0.204540458  0.150109188  0.020205528
     0.206155970  0.148836003  0.520801814
     0.203379161  0.650495765  0.022251761
     0.205616230  0.650851241  0.521492505
     0.705896415  0.150203417  0.022325926
     0.711395657  0.152395726  0.522549200
     0.710693125  0.651866194  0.021941806
     0.705303935  0.650031692  0.522216173
     0.392842830  0.090427472  0.399494341

  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 =   K Al Si  O Fe                          

 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     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =    150    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    150    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    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   =      0    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=       3.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -2;   SIGMA  =   0.00  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      F    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


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


 conjugate gradient relaxation of ions
   using selective dynamics as specified on POSCAR
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Kresse, et al. variant)
 preconditioned conjugated gradient                                        
 perform Loewdin sub-space diagonalisation
    ordering is kept fixed
    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
 WARNING: no broadening specified (might cause bad convergence)
 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)
 partial occupancies read from INCAR or WAVECAR (fixed during run)


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


  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) 
   0.43088899  0.35159642  0.36264040
   0.43051425  0.35641948  0.86596982
   0.43163939  0.85199145  0.36518801
   0.43003342  0.85049764  0.86408743
   0.92931779  0.35069597  0.36340935
   0.92960612  0.35042708  0.86418521
   0.92920643  0.85047824  0.36483934
   0.92885794  0.85034467  0.86243526
   0.07053930  0.15019150  0.13507646
   0.07036086  0.14814618  0.63648412
   0.06954676  0.64838805  0.13564635
   0.07041087  0.64958487  0.63549229
   0.57082389  0.15011244  0.13727747
   0.57138653  0.14974478  0.63399393
   0.56984993  0.64720738  0.13095854
   0.57017891  0.64953250  0.63586143
   0.39124041  0.08535524  0.89756402
   0.39142979  0.58792724  0.39628521
   0.38300644  0.58736106  0.89424443
   0.89228164  0.08734181  0.39688209
   0.89089482  0.08677705  0.89624782
   0.89149052  0.58773813  0.39671198
   0.89156271  0.58628295  0.89614910
   0.10875594  0.41286357  0.10356610
   0.10837998  0.41320990  0.60288096
   0.10712694  0.91192288  0.10222918
   0.10784057  0.91162917  0.60401804
   0.60886078  0.41368650  0.10374764
   0.60910842  0.41177750  0.60344916
   0.60888472  0.91264961  0.10392603
   0.60836439  0.91411623  0.60384903
   0.38201683  0.39969237  0.08396639
   0.38257188  0.39914319  0.58513228
   0.38173180  0.89835901  0.08342499
   0.38187547  0.90152660  0.58488390
   0.88278264  0.39918405  0.08532561
   0.88421688  0.40084901  0.58588389
   0.88302233  0.89971906  0.08470047
   0.88228468  0.89929046  0.58593806
   0.11709729  0.10100058  0.41509273
   0.11652294  0.09981554  0.91337648
   0.11742518  0.60105400  0.41474357
   0.11611257  0.59997729  0.91487000
   0.62293447  0.10220261  0.41632962
   0.61730636  0.10031060  0.91577199
   0.61727401  0.60073803  0.41539993
   0.62391077  0.60048355  0.91520619
   0.32632784  0.19732963  0.07603508
   0.32691983  0.19779843  0.58240134
   0.32517390  0.69815800  0.07761525
   0.32754864  0.69863732  0.57679287
   0.82780979  0.19690446  0.07758785
   0.83245391  0.19903197  0.57912445
   0.83202815  0.69848642  0.07876891
   0.82725411  0.69696562  0.57763230
   0.17295975  0.30324854  0.42270747
   0.17171491  0.30243599  0.92199759
   0.17191177  0.80346179  0.42260648
   0.17188757  0.80147764  0.92193144
   0.67354036  0.30345755  0.42308575
   0.67250031  0.30272994  0.92312872
   0.67206287  0.80332263  0.42330274
   0.67190401  0.80282803  0.92275887
   0.32093368  0.08116776  0.19489991
   0.32045402  0.08298660  0.70114959
   0.32199584  0.58264207  0.19802845
   0.32252826  0.58279078  0.69701748
   0.82223140  0.08221176  0.19861305
   0.82314150  0.08303970  0.69897523
   0.82311634  0.58270700  0.19880301
   0.82221074  0.58227436  0.69882965
   0.17788406  0.41808768  0.30160810
   0.17362249  0.41592358  0.79971508
   0.17200608  0.91646555  0.29938595
   0.17725934  0.91642104  0.80135324
   0.67796573  0.41816316  0.30172321
   0.68054103  0.41591121  0.80055694
   0.67976429  0.91736899  0.30163681
   0.67735826  0.91750492  0.80147342
   0.01079445  0.07734443  0.42607522
   0.00919609  0.07485082  0.92292412
   0.01011058  0.57653585  0.42440001
   0.00931824  0.57504767  0.92452088
   0.51812893  0.07820364  0.43014457
   0.51012210  0.07467586  0.92566072
   0.50972299  0.57592373  0.42465580
   0.51029105  0.56651408  0.93070241
   0.48993453  0.42427525  0.07575220
   0.49021427  0.42240088  0.57616592
   0.48972751  0.92252948  0.07540389
   0.48986007  0.92603171  0.57639859
   0.99011004  0.42394232  0.07570433
   0.99086767  0.42645729  0.57499916
   0.98947211  0.92486613  0.07339560
   0.98933250  0.92282400  0.57578363
   0.35072793  0.17058932  0.16490539
   0.34783241  0.17484023  0.67370209
   0.35225964  0.67069753  0.16585954
   0.35337952  0.67114661  0.66547376
   0.85338970  0.17025390  0.16670289
   0.85635752  0.17131136  0.66766627
   0.85590013  0.67088674  0.16723360
   0.85297907  0.67014278  0.66662386
   0.14731750  0.33015644  0.33381230
   0.14441646  0.32852859  0.83255796
   0.14408589  0.82949715  0.33312409
   0.14530886  0.82859399  0.83333236
   0.64775950  0.33031061  0.33408633
   0.64792489  0.32954665  0.83397267
   0.64761755  0.83019108  0.33430531
   0.64663588  0.82920389  0.83339722
   0.38400340  0.15715891  0.00749621
   0.39046904  0.15686928  0.52052734
   0.37973844  0.65962083  0.00521178
   0.38427214  0.65955393  0.50665305
   0.88429853  0.15714653  0.00735460
   0.88853448  0.15905202  0.50876959
   0.88744334  0.65784002  0.00797358
   0.88390250  0.65802288  0.50733489
   0.11633595  0.34262357  0.49278795
   0.11589567  0.34195636  0.99294977
   0.11573353  0.84230485  0.49336272
   0.11622576  0.84120365  0.99286632
   0.61576822  0.34174531  0.49238342
   0.61636732  0.34295019  0.99339161
   0.61471341  0.84281247  0.49278595
   0.61548654  0.84265488  0.99277817
   0.37138652  0.00110773  0.14894387
   0.37131213  0.00356278  0.65253459
   0.37214994  0.50174045  0.15224815
   0.37364966  0.50233298  0.65254931
   0.87260322  0.00127767  0.15309454
   0.87380203  0.00188723  0.65481184
   0.87326585  0.50133112  0.15391974
   0.87400775  0.50234419  0.65475983
   0.12699821  0.49879958  0.34639792
   0.12452576  0.49736497  0.84624248
   0.12212813  0.99734027  0.34433537
   0.12678545  0.99780413  0.84548732
   0.62699029  0.49863377  0.34696680
   0.63341003  0.50010796  0.84501534
   0.63110573  0.99988891  0.34663064
   0.62708835  0.99832663  0.84718306
   0.37595027  0.13576305  0.31046043
   0.37216945  0.13328953  0.81619247
   0.37310884  0.63535494  0.31366782
   0.37255706  0.63576581  0.81299326
   0.87280283  0.13471824  0.31428056
   0.87228156  0.13544029  0.81472258
   0.87311612  0.63565159  0.31454031
   0.87178754  0.63488873  0.81459640
   0.12750271  0.36507247  0.18589365
   0.12357253  0.36395954  0.68420855
   0.12207169  0.86293673  0.18378439
   0.12696094  0.86299483  0.68560780
   0.62736319  0.36570851  0.18608339
   0.62960253  0.36316476  0.68499108
   0.62894760  0.86456514  0.18590983
   0.62673163  0.86569003  0.68583428
   0.36231078  0.31867407  0.12431836
   0.36185697  0.31891177  0.62619226
   0.36163062  0.81962576  0.12635543
   0.36269866  0.82008325  0.62504353
   0.86430788  0.31841506  0.12612040
   0.86836652  0.32045856  0.62730808
   0.86768376  0.81977677  0.12672157
   0.86321498  0.81846243  0.62659146
   0.13681626  0.18178233  0.37452810
   0.13540592  0.18089465  0.87304102
   0.13656238  0.68199078  0.37422171
   0.13523479  0.67997927  0.87338926
   0.63921692  0.18220593  0.37447708
   0.63561750  0.18121067  0.87519530
   0.63616861  0.68190394  0.37528068
   0.63480166  0.68104381  0.87431083
   0.29783442  0.46933583  0.34380890
   0.29321824  0.46804118  0.84112418
   0.29188625  0.96891551  0.34130027
   0.29736855  0.96663187  0.84435808
   0.79791153  0.46912220  0.34364882
   0.80053800  0.46611138  0.84287277
   0.79986669  0.96785940  0.34390136
   0.79734832  0.96808108  0.84339230
   0.20131698  0.03034773  0.15575470
   0.20062122  0.03063790  0.65874669
   0.20203434  0.53171298  0.15647662
   0.20275771  0.53145104  0.65585785
   0.70222165  0.03147084  0.15666554
   0.70308304  0.03214966  0.65597251
   0.70307889  0.53221543  0.15641867
   0.70227190  0.53071641  0.65621572
   0.29492751  0.34964069  0.47807501
   0.29380100  0.34988806  0.97699268
   0.29401391  0.85128516  0.47758580
   0.29399859  0.84705672  0.97616113
   0.79531221  0.35108281  0.47961410
   0.79446387  0.34915308  0.97866070
   0.79383703  0.85013320  0.47954871
   0.79366730  0.84850861  0.97835664
   0.20454046  0.15010919  0.02020553
   0.20615597  0.14883600  0.52080181
   0.20337916  0.65049576  0.02225176
   0.20561623  0.65085124  0.52149250
   0.70589642  0.15020342  0.02232593
   0.71139566  0.15239573  0.52254920
   0.71069313  0.65186619  0.02194181
   0.70530394  0.65003169  0.52221617
   0.39284283  0.09042747  0.39949434

 position of ions in cartesian coordinates  (Angst):
   3.60717934  2.63878436  4.98910737
   1.58671168 -0.96402594 11.91377568
   1.80577737 10.14440023  5.02415660
  -0.19239534  6.47895392 11.88787825
  10.90964287  2.61962978  4.99968637
   8.92736386 -1.04109985 11.88922360
   9.10225809 10.12419283  5.01935975
   7.12278240  6.48871802 11.86514817
  -0.04359596  1.27202911  1.85834500
  -2.02882267 -2.42002519  8.75657424
  -1.85476567  8.75902885  1.86618530
  -3.83019772  5.12712884  8.74292902
   7.27741391  1.25476853  1.88862582
   5.31562032 -2.37780428  8.72231491
   5.49782427  8.77550620  1.80169175
   3.49041863  5.12364595  8.74800746
   1.86223508 -5.27060115 12.34844010
   2.04435158  5.94671057  5.45198339
  -0.05330914  2.30207795 12.30277010
  11.18272464 -1.58472948  5.46019511
   9.18256587 -5.23961116 12.33033210
   9.36951982  5.94075055  5.45785485
   7.39366003  2.27195888 12.32897404
  -0.30471446  5.45180277  1.42483407
  -2.29314318  1.81099226  8.29427124
  -2.12074850 12.96569905  1.40644114
  -4.10072752  9.29719926  8.30991485
   7.01842801  5.46285122  1.42733163
   5.04572387  1.78530491  8.30208838
   5.22094322 12.96423616  1.42978581
   3.22395085  9.33583019  8.30758966
   3.82394258  5.39687127  1.15518658
   1.84503276  1.72907907  8.05008971
   2.02585568 12.89905413  1.14773814
   0.02636926  9.28500969  8.04667262
  11.15688965  5.37930271  1.17388631
   9.18529729  1.74924047  8.06043011
   9.36009320 12.91019096  1.16528585
   7.36152575  9.24368838  8.06117537
  -0.29564659 -1.51232351  5.71073209
  -2.27737402 -5.16863136 12.56598355
  -2.09051161  6.00930797  5.70592854
  -4.09075833  2.34117381 12.58653101
   7.10592428 -1.50328090  5.72774890
   5.04810436 -5.17867941 12.59894028
   5.23109785  5.99976424  5.71495849
   3.34562324  2.34633135 12.59115622
   3.76839895  2.41194696  1.04606980
   1.76572468 -1.27851163  8.01251821
   1.94137606  9.93114316  1.06780932
  -0.00668761  6.29333442  7.93535839
  11.11077023  2.39421556  1.06743240
   9.18065572 -1.23603539  7.96743561
   9.36132435  9.92765723  1.08368113
   7.31697790  6.26206824  7.94690710
  -0.23589157  1.47318637  5.81549361
  -2.23277780 -2.18486895 12.68459042
  -2.05247462  8.99540910  5.81410422
  -4.02739624  5.31948242 12.68368040
   7.09565161  1.47356703  5.82069795
   5.09847184 -2.18870846 12.70015215
   5.27276802  8.98823250  5.82368317
   3.28998806  5.33374576 12.69506392
   3.63600544 -0.20268354  2.68137955
   1.61323106 -3.87199094  9.64622413
   1.83297810  7.31491890  2.72442121
  -0.14013751  3.67351611  9.58937567
  10.96181209 -0.21409900  2.73246395
   8.98633362 -3.85531527  9.61630985
   9.17137716  7.31023942  2.73507743
   7.17516964  3.65251841  9.61430703
  -0.09674922  4.08424445  4.14944172
  -2.12826875  0.41450568 11.00226120
  -1.96906561 11.59435821  4.11886993
  -3.88414204  7.92830262 11.02479843
   7.22900959  4.08453881  4.15102533
   5.29508641  0.40817244 11.01384319
   5.45770071 11.59150693  4.14983662
   3.43821743  7.94372290 11.02645189
  -1.81142919 -1.94822526  5.86182629
  -3.79775123 -5.61373205 12.69733742
  -3.61274965  5.57012784  5.83877911
  -5.60387014  1.89584696 12.71930520
   5.60207117 -1.96502021  5.91781121
   3.53087545 -5.63634557 12.73498682
   3.70805243  5.55905586  5.84229823
   1.74187566  1.72239343 12.80434899
   5.34905942  5.82649346  1.04217797
   3.37387420  2.14426740  7.92673300
   3.55283439 13.32106515  1.03738608
   1.55382224  9.71544231  7.92993401
  12.67831094  5.82183684  1.04151939
  10.69875861  2.21378155  7.91068099
  10.87393815 13.37086490  1.00975660
   8.88537799  9.67169982  7.92147355
   3.86947854  1.36093007  2.26872326
   1.79244231 -2.29040573  9.26860890
   2.08688036  8.87386867  2.28185010
   0.11880836  5.23241731  9.15540579
  11.22784028  1.34276109  2.29345272
   9.27929603 -2.29939406  9.18556978
   9.45937189  8.86668016  2.30075414
   7.43728360  5.20892496  9.17122853
  -0.35567463  2.52690481  4.59249823
  -2.37172776 -1.13943415 11.45410453
  -2.19877572 10.04029543  4.58303001
  -4.16282477  6.37417331 11.46475852
   6.97444912  2.52722209  4.59626830
   4.99568249 -1.13445627 11.47356769
   5.17106875 10.04210451  4.59928093
   3.17945383  6.38287044 11.46565082
   5.03007935  2.30839136  0.10313080
   3.08973782 -1.44213863  7.16127268
   3.16693241  9.88036980  0.07170228
   1.24348212  6.21781877  6.97039399
  12.36030089  2.30923916  0.10118258
  10.42548875 -1.32346206  6.99951280
  10.60055763  9.83342585  0.10969834
   8.56616611  6.18981814  6.97977452
  -1.48541570  1.55352067  6.77964168
  -3.47449768 -2.10871448 13.66073115
  -3.29623691  9.06281001  6.78754923
  -5.26748149  5.39885546 13.65958295
   5.83632652  1.54326862  6.77407632
   3.85237042 -2.09699707 13.66680979
   4.01456971  9.07465437  6.77961424
   2.04210241  5.42132058 13.65837029
   4.84591274 -1.07093796  2.04912899
   2.83733728 -4.71126304  8.97739218
   3.04084222  6.43272680  2.09458832
   1.07509215  2.78841625  8.97759482
  12.17194399 -1.09869104  2.10623278
  10.19610382 -4.75308620  9.00872209
  10.37732221  6.41436586  2.11758565
   8.39681612  2.77244347  9.00800649
  -1.31071975  4.97081646  4.76564773
  -3.32555107  1.29935888 11.64237235
  -3.16948957 12.48221294  4.73727176
  -5.09189210  8.82975531 11.63198305
   6.01279476  4.96416924  4.77347426
   4.12489045  1.34956457 11.62548977
   4.26903956 12.50377555  4.76884944
   2.22922469  8.82522942 11.65531262
   3.78675859 -0.22558618  4.27122961
   1.73313451 -3.95565599 11.22895261
   1.93300828  7.26313547  4.31535600
  -0.05827079  3.62321826 11.18493877
  11.05453969 -0.26919136  4.32378593
   9.05815531 -3.91258286 11.20873023
   9.25387479  7.26122515  4.32735943
   7.25254279  3.59832378 11.20699422
  -0.18467339  4.13203001  2.55747388
  -2.21594908  0.47657898  9.41315392
  -2.04903960 11.63359648  2.52845534
  -3.96924776  7.97013443  9.43240448
   7.13552979  4.14020834  2.56008431
   5.19744196  0.45891421  9.42391978
   5.36268700 11.64256204  2.55769652
   3.34207760  8.00900720  9.43552028
   3.66689478  3.88398309  1.71033800
   1.66756060  0.22285294  8.61498170
   1.84455550 11.40169720  1.73836342
  -0.12063068  7.76713479  8.59917780
  11.01522557  3.86692989  1.73512989
   9.07822075  0.23796363  8.63033289
   9.25653163 11.40129434  1.74340066
   7.21191909  7.73146021  8.62047373
  -0.13671351 -0.00143948  5.15265502
  -2.13266911 -3.65494934 12.01105928
  -1.94082988  7.52221101  5.14843980
  -3.93412368  3.84702229 12.01585035
   7.22242553  0.00530252  5.15195313
   5.18603359 -3.66592811 12.04069730
   5.37480214  7.51317259  5.16300880
   3.37733008  3.85630005 12.02852898
   1.30852570  4.54668814  4.73002875
  -0.72817838  0.89580403 11.57195620
  -0.56801044 12.07696486  4.69551563
  -2.47599475  8.36927753 11.61644725
   8.63635123  4.54464481  4.72782635
   6.70436231  0.85401824 11.59601279
   6.86767936 12.04209139  4.73130072
   4.84761321  8.39812087 11.60316032
   2.22194983 -0.68100200  2.14283054
   0.21444448 -4.34950739  9.06285663
   0.42381501  6.85253403  2.15276243
  -1.54658040  3.20209246  9.02311278
   9.55283483 -0.67076529  2.15536167
   7.58136778 -4.30651856  9.02469022
   7.76282972  6.86051223  2.15196526
   5.77281883  3.18843299  9.02803623
   1.16417338  1.76646848  6.57722512
  -0.83331848 -1.87292973 13.44119787
  -0.65405483  9.31304668  6.57049465
  -2.61778791  5.60884758 13.42975752
   8.48379807  1.77691457  6.59839948
   6.49771119 -1.89616120 13.46414599
   6.66500349  9.28139192  6.59749988
   4.68870678  5.61464722 13.45996287
   2.37579346  2.10958383  0.27798212
   0.41728833 -1.56493561  7.16504879
   0.54840420  9.61873367  0.30613364
  -1.40148090  5.97860192  7.17455111
   9.71219530  2.09551747  0.30715397
   7.79958771 -1.52416912  7.18908884
   7.97714334  9.64160352  0.30186936
   5.91931457  5.96099448  7.18450715
   3.84417419 -1.55740659  5.49613378



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


 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         1768
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   227161. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      59818. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   wavefun   :      64143. kBytes

     INWAV:  cpu time      8.1916: real time     16.5102
 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         4703
 Maximum index for augmentation-charges          795 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0142: real time      0.0143


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




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


    POTLOK:  cpu time      0.2311: real time      0.2322
    SETDIJ:  cpu time      2.7023: real time      2.7127
    TRIAL :  cpu time     88.0430: real time     88.6215
    CORREC:  cpu time     89.1478: real time     89.6689
    CHARGE:  cpu time      0.2387: real time      0.2398
    --------------------------------------------
      LOOP:  cpu time    180.3801: real time    181.4926

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1870750E+04  (-0.1632826E+03)
 number of electron    1124.9999997 magnetization       5.0000001
 augmentation part      140.9347540 magnetization       2.9888458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27137.43707182
  -exchange      EXHF   =      4796.76739176
  -V(xc)+E(xc)   XCENC  =      1965.11359845
  PAW double counting   =    322243.85357996  -321368.01106008
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10903.66756480
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -1870.74972897 eV

  energy without entropy =    -1870.74972897  energy(sigma->0) =    -1870.74972897
  exchange ACFDT corr.  =        -0.00334298  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2236: real time      0.2246
    SETDIJ:  cpu time      2.7012: real time      2.7103
    TRIAL :  cpu time     87.2680: real time     87.6940
    CORREC:  cpu time     89.4037: real time     89.8454
    CHARGE:  cpu time      0.2376: real time      0.2386
    --------------------------------------------
      LOOP:  cpu time    179.8461: real time    180.7277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1566774E+03  (-0.3125940E+02)
 number of electron    1124.9999994 magnetization       5.0000002
 augmentation part      141.8952079 magnetization       3.1883930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27294.96615397
  -exchange      EXHF   =      4794.19103584
  -V(xc)+E(xc)   XCENC  =      1965.96473735
  PAW double counting   =    322178.31667502  -321293.38135883
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10910.18348825
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2027.42715528 eV

  energy without entropy =    -2027.42715528  energy(sigma->0) =    -2027.42715528
  exchange ACFDT corr.  =        -0.57445228  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2256: real time      0.2266
    SETDIJ:  cpu time      2.7052: real time      2.7137
    TRIAL :  cpu time     96.5075: real time    101.7100
    CORREC:  cpu time     89.3603: real time     89.8110
    CHARGE:  cpu time      0.2392: real time      0.2402
    --------------------------------------------
      LOOP:  cpu time    189.0389: real time    194.7147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1371017E+02  (-0.3527925E+02)
 number of electron    1124.9999997 magnetization       5.0000001
 augmentation part      141.9701918 magnetization       3.0443729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27410.56290926
  -exchange      EXHF   =      4799.83050081
  -V(xc)+E(xc)   XCENC  =      1969.53925531
  PAW double counting   =    324387.94587589  -323513.63373440
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10806.88771323
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2041.13732732 eV

  energy without entropy =    -2041.13732732  energy(sigma->0) =    -2041.13732732
  exchange ACFDT corr.  =        -0.01642747  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2272: real time      0.2282
    SETDIJ:  cpu time      2.7019: real time      2.7110
    TRIAL :  cpu time     87.2487: real time     87.6772
    CORREC:  cpu time     89.3974: real time     89.8213
    CHARGE:  cpu time      0.2386: real time      0.2396
    --------------------------------------------
      LOOP:  cpu time    179.8150: real time    180.6857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3400873E+02  (-0.9873073E+01)
 number of electron    1124.9999995 magnetization       5.0000001
 augmentation part      142.6022210 magnetization       3.1661207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27384.28792316
  -exchange      EXHF   =      4804.27831961
  -V(xc)+E(xc)   XCENC  =      1969.83404273
  PAW double counting   =    324759.75887997  -323879.78223103
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10877.57854172
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2075.14605604 eV

  energy without entropy =    -2075.14605604  energy(sigma->0) =    -2075.14605604
  exchange ACFDT corr.  =        -0.00783537  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2277: real time      0.2287
    SETDIJ:  cpu time      2.6965: real time      2.7048
    TRIAL :  cpu time     87.3051: real time     87.7204
    CORREC:  cpu time     92.4444: real time     92.9685
    CHARGE:  cpu time      0.2366: real time      0.2376
    --------------------------------------------
      LOOP:  cpu time    182.9114: real time    183.8727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8859078E+01  (-0.4512808E+01)
 number of electron    1124.9999997 magnetization       5.0000001
 augmentation part      142.2608885 magnetization       3.0360388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27452.81208500
  -exchange      EXHF   =      4809.60452686
  -V(xc)+E(xc)   XCENC  =      1971.95977633
  PAW double counting   =    325090.62430758  -324218.24233857
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10817.77071923
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2084.00513447 eV

  energy without entropy =    -2084.00513447  energy(sigma->0) =    -2084.00513447
  exchange ACFDT corr.  =        -0.01670758  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2244: real time      0.2253
    SETDIJ:  cpu time      2.6958: real time      2.7036
    TRIAL :  cpu time     87.3494: real time     87.7421
    CORREC:  cpu time     89.5163: real time     89.9089
    CHARGE:  cpu time      0.2376: real time      0.2385
    --------------------------------------------
      LOOP:  cpu time    180.0246: real time    180.8313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4482806E+01  (-0.1820911E+01)
 number of electron    1124.9999996 magnetization       5.0000001
 augmentation part      142.4741281 magnetization       3.1401205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27430.26887418
  -exchange      EXHF   =      4808.70156159
  -V(xc)+E(xc)   XCENC  =      1971.17352583
  PAW double counting   =    324913.08358993  -324034.51392033
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10849.29522079
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2088.48794040 eV

  energy without entropy =    -2088.48794040  energy(sigma->0) =    -2088.48794040
  exchange ACFDT corr.  =        -0.01124752  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2270: real time      0.2281
    SETDIJ:  cpu time      2.7010: real time      2.7102
    TRIAL :  cpu time     92.6041: real time     93.0813
    CORREC:  cpu time     89.4093: real time     89.9078
    CHARGE:  cpu time      0.2419: real time      0.2431
    --------------------------------------------
      LOOP:  cpu time    185.1845: real time    186.1840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1804270E+01  (-0.4841638E+00)
 number of electron    1124.9999996 magnetization       5.0000001
 augmentation part      142.4546015 magnetization       3.1146590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27446.82855952
  -exchange      EXHF   =      4809.59542214
  -V(xc)+E(xc)   XCENC  =      1971.50508874
  PAW double counting   =    325167.28157679  -324292.81388447
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.66325168
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.29221044 eV

  energy without entropy =    -2090.29221044  energy(sigma->0) =    -2090.29221044
  exchange ACFDT corr.  =        -0.01797848  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2249: real time      0.2259
    SETDIJ:  cpu time      2.6962: real time      2.7047
    TRIAL :  cpu time     87.2861: real time     87.7144
    CORREC:  cpu time     89.9765: real time     90.4806
    CHARGE:  cpu time      3.3437: real time      3.5031
    --------------------------------------------
      LOOP:  cpu time    183.5285: real time    184.6414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4735736E+00  (-0.1187057E+00)
 number of electron    1124.9999996 magnetization       5.0000001
 augmentation part      142.4288819 magnetization       3.0915926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27447.26259354
  -exchange      EXHF   =      4810.16814923
  -V(xc)+E(xc)   XCENC  =      1971.64398847
  PAW double counting   =    325380.46268990  -324504.89371459
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10833.51570103
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.76578401 eV

  energy without entropy =    -2090.76578401  energy(sigma->0) =    -2090.76578401
  exchange ACFDT corr.  =        -0.01483234  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3306: real time      0.3319
    SETDIJ:  cpu time      2.6860: real time      2.6948
    TRIAL :  cpu time     87.4576: real time     87.9173
    CORREC:  cpu time     90.5562: real time     91.0308
    CHARGE:  cpu time      0.2326: real time      0.2336
    --------------------------------------------
      LOOP:  cpu time    181.3294: real time    182.2773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1309925E+00  (-0.6653067E-01)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4373904 magnetization       3.0872361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.15080079
  -exchange      EXHF   =      4810.17592049
  -V(xc)+E(xc)   XCENC  =      1971.57802791
  PAW double counting   =    325458.32899555  -324582.15991940
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.30039784
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.89677652 eV

  energy without entropy =    -2090.89677652  energy(sigma->0) =    -2090.89677652
  exchange ACFDT corr.  =        -0.01494923  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2266: real time      0.2276
    SETDIJ:  cpu time      2.6971: real time      2.7056
    TRIAL :  cpu time     87.3352: real time     87.8015
    CORREC:  cpu time     89.4133: real time     89.8872
    CHARGE:  cpu time      0.2345: real time      0.2355
    --------------------------------------------
      LOOP:  cpu time    179.9076: real time    180.8703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6929979E-01  (-0.3907584E-01)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4511817 magnetization       3.0896708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27443.48458953
  -exchange      EXHF   =      4810.18928033
  -V(xc)+E(xc)   XCENC  =      1971.54232298
  PAW double counting   =    325515.98179737  -324639.99972926
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.82655574
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.96607631 eV

  energy without entropy =    -2090.96607631  energy(sigma->0) =    -2090.96607631
  exchange ACFDT corr.  =        -0.01549842  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2251: real time      0.2262
    SETDIJ:  cpu time      2.6978: real time      2.7071
    TRIAL :  cpu time     87.3513: real time     87.7930
    CORREC:  cpu time     89.4619: real time     89.8894
    CHARGE:  cpu time      0.2477: real time      0.2489
    --------------------------------------------
      LOOP:  cpu time    179.9956: real time    180.8780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3814002E-01  (-0.2897175E-01)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4541944 magnetization       3.0893517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.16632607
  -exchange      EXHF   =      4810.23503502
  -V(xc)+E(xc)   XCENC  =      1971.54027776
  PAW double counting   =    325571.34226126  -324695.66382935
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10836.92303251
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.00421633 eV

  energy without entropy =    -2091.00421633  energy(sigma->0) =    -2091.00421633
  exchange ACFDT corr.  =        -0.01555773  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2277: real time      0.2287
    SETDIJ:  cpu time      2.6929: real time      2.7013
    TRIAL :  cpu time     87.2466: real time     87.6702
    CORREC:  cpu time     89.3886: real time     89.8259
    CHARGE:  cpu time      0.2477: real time      0.2492
    --------------------------------------------
      LOOP:  cpu time    179.8047: real time    180.6889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2654662E-01  (-0.1963605E-01)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4479545 magnetization       3.0857255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.78450007
  -exchange      EXHF   =      4810.29429142
  -V(xc)+E(xc)   XCENC  =      1971.54847446
  PAW double counting   =    325627.49459995  -324751.88492229
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10836.33010398
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.03076295 eV

  energy without entropy =    -2091.03076295  energy(sigma->0) =    -2091.03076295
  exchange ACFDT corr.  =        -0.01536979  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2278: real time      0.2289
    SETDIJ:  cpu time      2.6897: real time      2.6989
    TRIAL :  cpu time     87.3742: real time     87.8344
    CORREC:  cpu time     89.2764: real time     89.7239
    CHARGE:  cpu time      0.2416: real time      0.2426
    --------------------------------------------
      LOOP:  cpu time    179.8208: real time    180.7423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1633153E-01  (-0.1386457E-01)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4413369 magnetization       3.0826131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.95549650
  -exchange      EXHF   =      4810.34491931
  -V(xc)+E(xc)   XCENC  =      1971.55653449
  PAW double counting   =    325676.59995585  -324800.85334119
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10836.37106399
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.04709448 eV

  energy without entropy =    -2091.04709448  energy(sigma->0) =    -2091.04709448
  exchange ACFDT corr.  =        -0.01521690  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2272: real time      0.2280
    SETDIJ:  cpu time      2.6948: real time      2.7035
    TRIAL :  cpu time     87.3129: real time     87.7355
    CORREC:  cpu time     89.3600: real time     89.7985
    CHARGE:  cpu time      0.2472: real time      0.2488
    --------------------------------------------
      LOOP:  cpu time    179.8431: real time    180.7174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1030561E-01  (-0.1040658E-01)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4386216 magnetization       3.0818180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.93484142
  -exchange      EXHF   =      4810.38434312
  -V(xc)+E(xc)   XCENC  =      1971.56374808
  PAW double counting   =    325719.72140501  -324843.83119205
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10836.59226038
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.05740009 eV

  energy without entropy =    -2091.05740009  energy(sigma->0) =    -2091.05740009
  exchange ACFDT corr.  =        -0.01519344  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2275: real time      0.2285
    SETDIJ:  cpu time      2.6891: real time      2.6989
    TRIAL :  cpu time     87.5031: real time     87.9637
    CORREC:  cpu time     89.4389: real time     89.8668
    CHARGE:  cpu time      0.2320: real time      0.2329
    --------------------------------------------
      LOOP:  cpu time    180.0916: real time    181.0031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7104514E-02  (-0.2558320E-01)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4528249 magnetization       3.0884962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.84973572
  -exchange      EXHF   =      4810.40590873
  -V(xc)+E(xc)   XCENC  =      1971.56691838
  PAW double counting   =    325757.14856541  -324881.20820330
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10836.75935566
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.06450460 eV

  energy without entropy =    -2091.06450460  energy(sigma->0) =    -2091.06450460
  exchange ACFDT corr.  =        -0.01524713  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2258: real time      0.2267
    SETDIJ:  cpu time      2.6867: real time      2.6961
    TRIAL :  cpu time     87.2718: real time     87.7185
    CORREC:  cpu time     92.7806: real time     93.2653
    CHARGE:  cpu time      0.2322: real time      0.2339
    --------------------------------------------
      LOOP:  cpu time    183.2090: real time    184.1544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2593443E-01  (-0.7269079E-02)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4416180 magnetization       3.0825076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27445.08582726
  -exchange      EXHF   =      4810.39793011
  -V(xc)+E(xc)   XCENC  =      1971.56870334
  PAW double counting   =    325768.95080915  -324893.32166602
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10836.23178591
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.09043903 eV

  energy without entropy =    -2091.09043903  energy(sigma->0) =    -2091.09043903
  exchange ACFDT corr.  =        -0.01549939  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2220: real time      0.2231
    SETDIJ:  cpu time      2.6896: real time      2.6990
    TRIAL :  cpu time     87.2355: real time     87.6783
    CORREC:  cpu time     89.2392: real time     89.6778
    CHARGE:  cpu time      0.2474: real time      0.2485
    --------------------------------------------
      LOOP:  cpu time    179.6454: real time    180.5763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7257053E-02  (-0.3710707E-02)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4417692 magnetization       3.0827814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.60821304
  -exchange      EXHF   =      4810.40762954
  -V(xc)+E(xc)   XCENC  =      1971.56704767
  PAW double counting   =    325774.68599741  -324898.80916759
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10836.97238763
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.09769609 eV

  energy without entropy =    -2091.09769609  energy(sigma->0) =    -2091.09769609
  exchange ACFDT corr.  =        -0.01515269  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2235: real time      0.2245
    SETDIJ:  cpu time      2.6977: real time      2.7070
    TRIAL :  cpu time     88.3741: real time     88.8095
    CORREC:  cpu time     89.3954: real time     89.8490
    CHARGE:  cpu time      0.2326: real time      0.2336
    --------------------------------------------
      LOOP:  cpu time    180.9246: real time    181.8370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3616213E-02  (-0.1970978E-02)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4451822 magnetization       3.0846005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.78178472
  -exchange      EXHF   =      4810.42701416
  -V(xc)+E(xc)   XCENC  =      1971.57363935
  PAW double counting   =    325790.73239667  -324914.85976855
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10836.82420677
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.10131230 eV

  energy without entropy =    -2091.10131230  energy(sigma->0) =    -2091.10131230
  exchange ACFDT corr.  =        -0.01531650  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2284: real time      0.2295
    SETDIJ:  cpu time      2.6933: real time      2.7019
    TRIAL :  cpu time     87.0344: real time     87.4614
    CORREC:  cpu time     89.0625: real time     89.6011
    CHARGE:  cpu time      0.2327: real time      0.2348
    --------------------------------------------
      LOOP:  cpu time    179.2524: real time    180.2363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1949422E-02  (-0.1775929E-02)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4437717 magnetization       3.0837736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.86838595
  -exchange      EXHF   =      4810.42914475
  -V(xc)+E(xc)   XCENC  =      1971.57227785
  PAW double counting   =    325809.20585969  -324933.42184717
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10836.65170845
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.10326172 eV

  energy without entropy =    -2091.10326172  energy(sigma->0) =    -2091.10326172
  exchange ACFDT corr.  =        -0.01538732  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2260: real time      0.2269
    SETDIJ:  cpu time      2.6928: real time      2.7012
    TRIAL :  cpu time     87.2430: real time     87.6880
    CORREC:  cpu time     88.3851: real time     88.8231
    CHARGE:  cpu time      0.2331: real time      0.2340
    --------------------------------------------
      LOOP:  cpu time    178.7918: real time    179.6872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1768436E-02  (-0.1667462E-02)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4401970 magnetization       3.0815085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.65044811
  -exchange      EXHF   =      4810.43246541
  -V(xc)+E(xc)   XCENC  =      1971.56660458
  PAW double counting   =    325829.52572972  -324953.72633716
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10836.88444216
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.10503016 eV

  energy without entropy =    -2091.10503016  energy(sigma->0) =    -2091.10503016
  exchange ACFDT corr.  =        -0.01527617  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2253: real time      0.2264
    SETDIJ:  cpu time      2.6962: real time      2.7063
    TRIAL :  cpu time     87.2375: real time     87.6697
    CORREC:  cpu time     89.2810: real time     89.7344
    CHARGE:  cpu time      0.2341: real time      0.2351
    --------------------------------------------
      LOOP:  cpu time    179.6750: real time    180.5858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1655576E-02  (-0.1768304E-02)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4411946 magnetization       3.0814648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.45862929
  -exchange      EXHF   =      4810.45324556
  -V(xc)+E(xc)   XCENC  =      1971.56656169
  PAW double counting   =    325849.41740013  -324973.54122866
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.17543272
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.10668573 eV

  energy without entropy =    -2091.10668573  energy(sigma->0) =    -2091.10668573
  exchange ACFDT corr.  =        -0.01541515  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2262: real time      0.2272
    SETDIJ:  cpu time      2.6971: real time      2.7058
    TRIAL :  cpu time     87.1404: real time     87.5814
    CORREC:  cpu time     96.8150: real time     97.3084
    CHARGE:  cpu time      1.0680: real time      1.0721
    --------------------------------------------
      LOOP:  cpu time    187.9478: real time    188.9178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1737687E-02  (-0.1365878E-02)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4440917 magnetization       3.0826670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.62499908
  -exchange      EXHF   =      4810.49126087
  -V(xc)+E(xc)   XCENC  =      1971.57528435
  PAW double counting   =    325871.34686658  -324995.48155029
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.04668342
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.10842342 eV

  energy without entropy =    -2091.10842342  energy(sigma->0) =    -2091.10842342
  exchange ACFDT corr.  =        -0.01565700  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2256: real time      0.2266
    SETDIJ:  cpu time      2.6968: real time      2.7061
    TRIAL :  cpu time     87.1960: real time     87.6666
    CORREC:  cpu time     89.2286: real time     89.6710
    CHARGE:  cpu time      0.2476: real time      0.2490
    --------------------------------------------
      LOOP:  cpu time    179.5958: real time    180.5285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1366439E-02  (-0.1155331E-02)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4440793 magnetization       3.0826448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.84223761
  -exchange      EXHF   =      4810.51811789
  -V(xc)+E(xc)   XCENC  =      1971.58116627
  PAW double counting   =    325887.35039482  -325011.54546436
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10836.80316444
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.10978986 eV

  energy without entropy =    -2091.10978986  energy(sigma->0) =    -2091.10978986
  exchange ACFDT corr.  =        -0.01596467  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2250: real time      0.2260
    SETDIJ:  cpu time      2.6918: real time      2.7002
    TRIAL :  cpu time     87.3155: real time     87.7475
    CORREC:  cpu time     89.4237: real time     89.8470
    CHARGE:  cpu time      0.2336: real time      0.2345
    --------------------------------------------
      LOOP:  cpu time    179.8909: real time    180.7590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1157472E-02  (-0.8041907E-03)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4416614 magnetization       3.0813854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.80195634
  -exchange      EXHF   =      4810.52819096
  -V(xc)+E(xc)   XCENC  =      1971.57909567
  PAW double counting   =    325896.66732577  -325020.87236814
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10836.84263280
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11094733 eV

  energy without entropy =    -2091.11094733  energy(sigma->0) =    -2091.11094733
  exchange ACFDT corr.  =        -0.01605759  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2251: real time      0.2261
    SETDIJ:  cpu time      2.6986: real time      2.7067
    TRIAL :  cpu time     87.4196: real time     87.8243
    CORREC:  cpu time     89.2609: real time     89.7305
    CHARGE:  cpu time      0.2327: real time      0.2336
    --------------------------------------------
      LOOP:  cpu time    179.8382: real time    180.7408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8050186E-03  (-0.6195920E-03)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4405109 magnetization       3.0808283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.60035487
  -exchange      EXHF   =      4810.52883953
  -V(xc)+E(xc)   XCENC  =      1971.57392524
  PAW double counting   =    325898.96660624  -325023.13051300
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.08165305
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11175235 eV

  energy without entropy =    -2091.11175235  energy(sigma->0) =    -2091.11175235
  exchange ACFDT corr.  =        -0.01618638  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2328: real time      0.2337
    SETDIJ:  cpu time      3.2715: real time      3.2841
    TRIAL :  cpu time     92.5430: real time     94.5641
    CORREC:  cpu time     89.4871: real time     89.9047
    CHARGE:  cpu time      0.2352: real time      0.2361
    --------------------------------------------
      LOOP:  cpu time    185.7815: real time    188.2375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6216518E-03  (-0.4228549E-03)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4413938 magnetization       3.0813928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.49638988
  -exchange      EXHF   =      4810.53130513
  -V(xc)+E(xc)   XCENC  =      1971.57194467
  PAW double counting   =    325897.22361259  -325021.36771957
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.20652449
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11237400 eV

  energy without entropy =    -2091.11237400  energy(sigma->0) =    -2091.11237400
  exchange ACFDT corr.  =        -0.01634015  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2260: real time      0.2269
    SETDIJ:  cpu time      2.6954: real time      2.7042
    TRIAL :  cpu time     87.3190: real time     87.7079
    CORREC:  cpu time     89.3065: real time     89.7603
    CHARGE:  cpu time      0.2355: real time      0.2364
    --------------------------------------------
      LOOP:  cpu time    179.7935: real time    180.6491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4260157E-03  (-0.2973255E-03)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4424212 magnetization       3.0821250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.54909371
  -exchange      EXHF   =      4810.53610375
  -V(xc)+E(xc)   XCENC  =      1971.57358463
  PAW double counting   =    325893.21915365  -325017.38175151
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.14219439
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11280002 eV

  energy without entropy =    -2091.11280002  energy(sigma->0) =    -2091.11280002
  exchange ACFDT corr.  =        -0.01646219  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2269: real time      0.2289
    SETDIJ:  cpu time      2.6952: real time      2.7044
    TRIAL :  cpu time     87.1867: real time     87.6011
    CORREC:  cpu time     89.1806: real time     89.6442
    CHARGE:  cpu time      0.2342: real time      0.2352
    --------------------------------------------
      LOOP:  cpu time    179.5333: real time    180.4259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2976062E-03  (-0.2443019E-03)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4423795 magnetization       3.0823750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.63257325
  -exchange      EXHF   =      4810.54002229
  -V(xc)+E(xc)   XCENC  =      1971.57573893
  PAW double counting   =    325887.61690025  -325011.79996143
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.04462198
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11309763 eV

  energy without entropy =    -2091.11309763  energy(sigma->0) =    -2091.11309763
  exchange ACFDT corr.  =        -0.01650367  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2254: real time      0.2264
    SETDIJ:  cpu time      2.6892: real time      2.6984
    TRIAL :  cpu time     87.0946: real time     87.5539
    CORREC:  cpu time     89.9300: real time     90.3553
    CHARGE:  cpu time      0.2349: real time      0.2358
    --------------------------------------------
      LOOP:  cpu time    180.1860: real time    181.0939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2439310E-03  (-0.2001542E-03)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4415544 magnetization       3.0821724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.64185162
  -exchange      EXHF   =      4810.53958551
  -V(xc)+E(xc)   XCENC  =      1971.57582573
  PAW double counting   =    325880.41232138  -325004.59496753
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.03565258
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11334156 eV

  energy without entropy =    -2091.11334156  energy(sigma->0) =    -2091.11334156
  exchange ACFDT corr.  =        -0.01649058  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2288: real time      0.2298
    SETDIJ:  cpu time      2.6961: real time      2.7061
    TRIAL :  cpu time     87.1819: real time     87.6322
    CORREC:  cpu time     88.3575: real time     88.7828
    CHARGE:  cpu time      0.2328: real time      0.2351
    --------------------------------------------
      LOOP:  cpu time    178.7084: real time    179.5993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1999210E-03  (-0.1848550E-03)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4410812 magnetization       3.0820841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.58277887
  -exchange      EXHF   =      4810.53510241
  -V(xc)+E(xc)   XCENC  =      1971.57406024
  PAW double counting   =    325872.50264196  -324996.66958911
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.10437566
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11354148 eV

  energy without entropy =    -2091.11354148  energy(sigma->0) =    -2091.11354148
  exchange ACFDT corr.  =        -0.01646525  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2257: real time      0.2267
    SETDIJ:  cpu time      2.6923: real time      2.7002
    TRIAL :  cpu time     87.1827: real time     87.5806
    CORREC:  cpu time     89.2813: real time     89.7102
    CHARGE:  cpu time      0.2347: real time      0.2356
    --------------------------------------------
      LOOP:  cpu time    179.6179: real time    180.4656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1851615E-03  (-0.1697145E-03)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4414192 magnetization       3.0823721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.53608132
  -exchange      EXHF   =      4810.52991367
  -V(xc)+E(xc)   XCENC  =      1971.57251994
  PAW double counting   =    325864.11070292  -324988.26869317
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.15348625
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11372664 eV

  energy without entropy =    -2091.11372664  energy(sigma->0) =    -2091.11372664
  exchange ACFDT corr.  =        -0.01644283  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2279: real time      0.2289
    SETDIJ:  cpu time      2.6958: real time      2.7045
    TRIAL :  cpu time     87.0927: real time     87.5012
    CORREC:  cpu time     89.2232: real time     89.6751
    CHARGE:  cpu time      0.2342: real time      0.2352
    --------------------------------------------
      LOOP:  cpu time    179.4856: real time    180.3592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1702886E-03  (-0.1583120E-03)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4420372 magnetization       3.0828222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.54776445
  -exchange      EXHF   =      4810.52655763
  -V(xc)+E(xc)   XCENC  =      1971.57240250
  PAW double counting   =    325856.24045607  -324980.40507403
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.13187222
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11389693 eV

  energy without entropy =    -2091.11389693  energy(sigma->0) =    -2091.11389693
  exchange ACFDT corr.  =        -0.01640234  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2296: real time      0.2306
    SETDIJ:  cpu time      2.6980: real time      2.7067
    TRIAL :  cpu time     87.3654: real time     87.8100
    CORREC:  cpu time    106.4751: real time    109.6955
    CHARGE:  cpu time      0.2330: real time      0.2340
    --------------------------------------------
      LOOP:  cpu time    197.0023: real time    200.6901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1585655E-03  (-0.1541447E-03)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4422072 magnetization       3.0830710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.59689426
  -exchange      EXHF   =      4810.52531857
  -V(xc)+E(xc)   XCENC  =      1971.57336756
  PAW double counting   =    325849.54367095  -324973.71975650
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.07115938
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11405549 eV

  energy without entropy =    -2091.11405549  energy(sigma->0) =    -2091.11405549
  exchange ACFDT corr.  =        -0.01631824  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2245: real time      0.2254
    SETDIJ:  cpu time      2.6906: real time      2.6986
    TRIAL :  cpu time     87.0984: real time     87.4975
    CORREC:  cpu time     89.1778: real time     89.6151
    CHARGE:  cpu time      0.2336: real time      0.2345
    --------------------------------------------
      LOOP:  cpu time    179.4262: real time    180.2943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1542120E-03  (-0.1373667E-03)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4417869 magnetization       3.0829883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.62893642
  -exchange      EXHF   =      4810.52413481
  -V(xc)+E(xc)   XCENC  =      1971.57404838
  PAW double counting   =    325844.21042586  -324968.38882045
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.03645944
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11420971 eV

  energy without entropy =    -2091.11420971  energy(sigma->0) =    -2091.11420971
  exchange ACFDT corr.  =        -0.01619267  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2230: real time      0.2241
    SETDIJ:  cpu time      2.6912: real time      2.7005
    TRIAL :  cpu time     87.1658: real time     87.5786
    CORREC:  cpu time     94.8383: real time     95.2645
    CHARGE:  cpu time      0.2326: real time      0.2335
    --------------------------------------------
      LOOP:  cpu time    185.1627: real time    186.0249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1373501E-03  (-0.1188317E-03)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4413856 magnetization       3.0828407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.61323037
  -exchange      EXHF   =      4810.52107583
  -V(xc)+E(xc)   XCENC  =      1971.57346157
  PAW double counting   =    325840.78107936  -324964.95082123
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.05730977
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11434706 eV

  energy without entropy =    -2091.11434706  energy(sigma->0) =    -2091.11434706
  exchange ACFDT corr.  =        -0.01606037  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2230: real time      0.2241
    SETDIJ:  cpu time      2.7925: real time      2.9717
    TRIAL :  cpu time     97.4425: real time    101.6827
    CORREC:  cpu time     88.2624: real time     88.6794
    CHARGE:  cpu time      0.2494: real time      0.2504
    --------------------------------------------
      LOOP:  cpu time    188.9708: real time    193.8311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1188740E-03  (-0.1010709E-03)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4414358 magnetization       3.0828521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.58299304
  -exchange      EXHF   =      4810.51710109
  -V(xc)+E(xc)   XCENC  =      1971.57234688
  PAW double counting   =    325839.30931540  -324963.47162250
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.09001131
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11446593 eV

  energy without entropy =    -2091.11446593  energy(sigma->0) =    -2091.11446593
  exchange ACFDT corr.  =        -0.01593654  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2261: real time      0.2271
    SETDIJ:  cpu time      2.6976: real time      2.7060
    TRIAL :  cpu time     87.2290: real time     87.6387
    CORREC:  cpu time     89.3159: real time     89.7308
    CHARGE:  cpu time      0.2341: real time      0.2350
    --------------------------------------------
      LOOP:  cpu time    179.7146: real time    180.5614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1011415E-03  (-0.8038868E-04)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4417360 magnetization       3.0829766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.57760492
  -exchange      EXHF   =      4810.51440501
  -V(xc)+E(xc)   XCENC  =      1971.57183074
  PAW double counting   =    325839.60926881  -324963.77328668
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.09057760
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11456707 eV

  energy without entropy =    -2091.11456707  energy(sigma->0) =    -2091.11456707
  exchange ACFDT corr.  =        -0.01581689  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2290: real time      0.2300
    SETDIJ:  cpu time      2.6916: real time      2.7000
    TRIAL :  cpu time     87.2559: real time     87.6702
    CORREC:  cpu time     89.3225: real time     89.7493
    CHARGE:  cpu time      0.2343: real time      0.2353
    --------------------------------------------
      LOOP:  cpu time    179.7344: real time    180.6082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8039562E-04  (-0.6412562E-04)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4418821 magnetization       3.0830422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.59666386
  -exchange      EXHF   =      4810.51388591
  -V(xc)+E(xc)   XCENC  =      1971.57210950
  PAW double counting   =    325841.23602864  -324965.40633962
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.06506561
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11464747 eV

  energy without entropy =    -2091.11464747  energy(sigma->0) =    -2091.11464747
  exchange ACFDT corr.  =        -0.01569567  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2252: real time      0.2262
    SETDIJ:  cpu time      2.6977: real time      2.7068
    TRIAL :  cpu time     87.3405: real time     87.7564
    CORREC:  cpu time     89.1561: real time     89.5827
    CHARGE:  cpu time      0.2358: real time      0.2368
    --------------------------------------------
      LOOP:  cpu time    179.6673: real time    180.5332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6409365E-04  (-0.5243760E-04)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4417331 magnetization       3.0829755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.61550298
  -exchange      EXHF   =      4810.51463609
  -V(xc)+E(xc)   XCENC  =      1971.57260214
  PAW double counting   =    325843.65646402  -324967.82955238
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.04475601
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11471156 eV

  energy without entropy =    -2091.11471156  energy(sigma->0) =    -2091.11471156
  exchange ACFDT corr.  =        -0.01557254  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2269: real time      0.2279
    SETDIJ:  cpu time      2.6923: real time      2.7008
    TRIAL :  cpu time     87.3955: real time     88.1001
    CORREC:  cpu time     88.3759: real time     88.7982
    CHARGE:  cpu time      0.2369: real time      0.2379
    --------------------------------------------
      LOOP:  cpu time    178.9394: real time    180.0888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5242150E-04  (-0.4418986E-04)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4415148 magnetization       3.0828810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.61550048
  -exchange      EXHF   =      4810.51513376
  -V(xc)+E(xc)   XCENC  =      1971.57267440
  PAW double counting   =    325846.44060357  -324970.61062842
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.04844437
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11476398 eV

  energy without entropy =    -2091.11476398  energy(sigma->0) =    -2091.11476398
  exchange ACFDT corr.  =        -0.01545880  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      0.2244: real time      0.2252
    SETDIJ:  cpu time      2.6978: real time      2.7055
    TRIAL :  cpu time     87.3291: real time     87.7215
    CORREC:  cpu time     89.8116: real time     90.2303
    CHARGE:  cpu time      0.2491: real time      0.2501
    --------------------------------------------
      LOOP:  cpu time    180.3236: real time    181.1558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4420144E-04  (-0.3841269E-04)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4414842 magnetization       3.0828684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.60190941
  -exchange      EXHF   =      4810.51483787
  -V(xc)+E(xc)   XCENC  =      1971.57227665
  PAW double counting   =    325849.41613112  -324973.58222018
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.06532179
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11480818 eV

  energy without entropy =    -2091.11480818  energy(sigma->0) =    -2091.11480818
  exchange ACFDT corr.  =        -0.01536162  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      0.2265: real time      0.2275
    SETDIJ:  cpu time      2.6980: real time      2.7074
    TRIAL :  cpu time     87.2490: real time     87.6975
    CORREC:  cpu time     89.4588: real time     89.9139
    CHARGE:  cpu time      0.2358: real time      0.2368
    --------------------------------------------
      LOOP:  cpu time    179.8693: real time    180.8065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3843254E-04  (-0.3398711E-04)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4416261 magnetization       3.0829197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.59375192
  -exchange      EXHF   =      4810.51460606
  -V(xc)+E(xc)   XCENC  =      1971.57191461
  PAW double counting   =    325852.50553683  -324976.67167022
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.07287954
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11484662 eV

  energy without entropy =    -2091.11484662  energy(sigma->0) =    -2091.11484662
  exchange ACFDT corr.  =        -0.01527641  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      0.2250: real time      0.2268
    SETDIJ:  cpu time      2.6966: real time      2.7048
    TRIAL :  cpu time     87.1513: real time     87.5477
    CORREC:  cpu time     89.0658: real time     89.4839
    CHARGE:  cpu time      0.2358: real time      0.2368
    --------------------------------------------
      LOOP:  cpu time    179.3863: real time    180.2147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3401027E-04  (-0.3180792E-04)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4417512 magnetization       3.0829445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.59935072
  -exchange      EXHF   =      4810.51537234
  -V(xc)+E(xc)   XCENC  =      1971.57197231
  PAW double counting   =    325855.54167148  -324979.71093136
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.06501223
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11488063 eV

  energy without entropy =    -2091.11488063  energy(sigma->0) =    -2091.11488063
  exchange ACFDT corr.  =        -0.01519442  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      0.2258: real time      0.2268
    SETDIJ:  cpu time      2.6966: real time      2.7051
    TRIAL :  cpu time     87.2315: real time     87.6352
    CORREC:  cpu time     89.1712: real time     89.5987
    CHARGE:  cpu time      0.2362: real time      0.2372
    --------------------------------------------
      LOOP:  cpu time    179.5732: real time    180.4260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3181453E-04  (-0.3119724E-04)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4417086 magnetization       3.0828758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.61078280
  -exchange      EXHF   =      4810.51712616
  -V(xc)+E(xc)   XCENC  =      1971.57234153
  PAW double counting   =    325858.43900570  -324982.61046523
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.05353536
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11491244 eV

  energy without entropy =    -2091.11491244  energy(sigma->0) =    -2091.11491244
  exchange ACFDT corr.  =        -0.01510969  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      0.2244: real time      0.2253
    SETDIJ:  cpu time      2.6977: real time      2.7063
    TRIAL :  cpu time     87.3445: real time     87.7490
    CORREC:  cpu time     89.1650: real time     89.5868
    CHARGE:  cpu time      0.2358: real time      0.2368
    --------------------------------------------
      LOOP:  cpu time    179.6685: real time    180.5174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3119848E-04  (-0.3097389E-04)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4415681 magnetization       3.0827597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.61524283
  -exchange      EXHF   =      4810.51901873
  -V(xc)+E(xc)   XCENC  =      1971.57262796
  PAW double counting   =    325861.06885203  -324985.23888970
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.05270739
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11494364 eV

  energy without entropy =    -2091.11494364  energy(sigma->0) =    -2091.11494364
  exchange ACFDT corr.  =        -0.01502663  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      0.2314: real time      0.2324
    SETDIJ:  cpu time      2.6953: real time      2.7037
    TRIAL :  cpu time     87.3363: real time     87.7469
    CORREC:  cpu time     90.4191: real time     90.9440
    CHARGE:  cpu time      0.2371: real time      0.2382
    --------------------------------------------
      LOOP:  cpu time    180.9310: real time    181.8880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3097631E-04  (-0.6582569E-04)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4417682 magnetization       3.0828915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.60973088
  -exchange      EXHF   =      4810.52020864
  -V(xc)+E(xc)   XCENC  =      1971.57257433
  PAW double counting   =    325863.31183802  -324987.47882231
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.06243997
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11497461 eV

  energy without entropy =    -2091.11497461  energy(sigma->0) =    -2091.11497461
  exchange ACFDT corr.  =        -0.01495321  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time      0.2261: real time      0.2270
    SETDIJ:  cpu time      2.6892: real time      2.6976
    TRIAL :  cpu time     87.1578: real time     87.5698
    CORREC:  cpu time     89.1073: real time     89.5546
    CHARGE:  cpu time      0.2359: real time      0.2372
    --------------------------------------------
      LOOP:  cpu time    179.4176: real time    180.2990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6574351E-04  (-0.2887202E-04)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4414718 magnetization       3.0827453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.60662557
  -exchange      EXHF   =      4810.51870260
  -V(xc)+E(xc)   XCENC  =      1971.57210184
  PAW double counting   =    325862.37302590  -324986.54525485
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.05838783
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11504036 eV

  energy without entropy =    -2091.11504036  energy(sigma->0) =    -2091.11504036
  exchange ACFDT corr.  =        -0.01491515  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time      0.2253: real time      0.2264
    SETDIJ:  cpu time      2.6837: real time      2.6931
    TRIAL :  cpu time     88.9751: real time     90.2774
    CORREC:  cpu time     89.3561: real time     89.7635
    CHARGE:  cpu time      0.2355: real time      0.2364
    --------------------------------------------
      LOOP:  cpu time    181.4872: real time    183.2106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2887842E-04  (-0.1511780E-04)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4415883 magnetization       3.0827858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.60169041
  -exchange      EXHF   =      4810.51944170
  -V(xc)+E(xc)   XCENC  =      1971.57226961
  PAW double counting   =    325861.15208318  -324985.31763140
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.07093947
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11506924 eV

  energy without entropy =    -2091.11506924  energy(sigma->0) =    -2091.11506924
  exchange ACFDT corr.  =        -0.01489407  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time      0.2253: real time      0.2263
    SETDIJ:  cpu time      2.6985: real time      2.7067
    TRIAL :  cpu time     87.5867: real time     87.9814
    CORREC:  cpu time     89.0731: real time     89.4723
    CHARGE:  cpu time      0.2372: real time      0.2381
    --------------------------------------------
      LOOP:  cpu time    179.8218: real time    180.6381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1510898E-04  (-0.1335643E-04)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4417269 magnetization       3.0828848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.61072938
  -exchange      EXHF   =      4810.51976726
  -V(xc)+E(xc)   XCENC  =      1971.57249246
  PAW double counting   =    325860.13406420  -324984.30177144
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.06030501
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11508435 eV

  energy without entropy =    -2091.11508435  energy(sigma->0) =    -2091.11508435
  exchange ACFDT corr.  =        -0.01490328  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time      0.2237: real time      0.2246
    SETDIJ:  cpu time      2.8888: real time      2.9761
    TRIAL :  cpu time     98.8092: real time    102.0079
    CORREC:  cpu time     88.2236: real time     88.6271
    CHARGE:  cpu time      0.2345: real time      0.2354
    --------------------------------------------
      LOOP:  cpu time    190.3812: real time    194.0852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1334413E-04  (-0.1339760E-04)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4415719 magnetization       3.0828133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.61158773
  -exchange      EXHF   =      4810.51905593
  -V(xc)+E(xc)   XCENC  =      1971.57229158
  PAW double counting   =    325858.89793148  -324983.06903640
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.05515009
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11509769 eV

  energy without entropy =    -2091.11509769  energy(sigma->0) =    -2091.11509769
  exchange ACFDT corr.  =        -0.01490758  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time      0.2254: real time      0.2264
    SETDIJ:  cpu time      2.6902: real time      2.6991
    TRIAL :  cpu time     87.2733: real time     87.6913
    CORREC:  cpu time     88.1639: real time     88.5686
    CHARGE:  cpu time      0.2365: real time      0.2373
    --------------------------------------------
      LOOP:  cpu time    178.5904: real time    179.4456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1340358E-04  (-0.1269919E-04)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4415424 magnetization       3.0827815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.60143368
  -exchange      EXHF   =      4810.51871740
  -V(xc)+E(xc)   XCENC  =      1971.57205438
  PAW double counting   =    325857.29577632  -324981.46361005
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.06801303
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11511109 eV

  energy without entropy =    -2091.11511109  energy(sigma->0) =    -2091.11511109
  exchange ACFDT corr.  =        -0.01489807  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time      0.2274: real time      0.2284
    SETDIJ:  cpu time      2.6961: real time      2.7044
    TRIAL :  cpu time     87.2562: real time     87.6579
    CORREC:  cpu time     89.1756: real time     89.5892
    CHARGE:  cpu time      0.2377: real time      0.2387
    --------------------------------------------
      LOOP:  cpu time    179.5941: real time    180.4320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1266897E-04  (-0.9842879E-05)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4416661 magnetization       3.0828472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.60535848
  -exchange      EXHF   =      4810.51934594
  -V(xc)+E(xc)   XCENC  =      1971.57226943
  PAW double counting   =    325855.87094646  -324980.03748507
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.06623960
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11512376 eV

  energy without entropy =    -2091.11512376  energy(sigma->0) =    -2091.11512376
  exchange ACFDT corr.  =        -0.01489879  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time      0.2253: real time      0.2263
    SETDIJ:  cpu time      2.6970: real time      2.7053
    TRIAL :  cpu time     87.2472: real time     87.6333
    CORREC:  cpu time     89.4406: real time     89.9513
    CHARGE:  cpu time      0.2348: real time      0.2357
    --------------------------------------------
      LOOP:  cpu time    179.8462: real time    180.7751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9828171E-05  (-0.7964998E-05)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4416795 magnetization       3.0828515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.61016243
  -exchange      EXHF   =      4810.51919418
  -V(xc)+E(xc)   XCENC  =      1971.57228267
  PAW double counting   =    325855.03556173  -324979.20460860
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.05879870
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11513359 eV

  energy without entropy =    -2091.11513359  energy(sigma->0) =    -2091.11513359
  exchange ACFDT corr.  =        -0.01489785  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time      0.2277: real time      0.2288
    SETDIJ:  cpu time      2.6932: real time      2.7016
    TRIAL :  cpu time     87.2141: real time     87.6153
    CORREC:  cpu time     89.1605: real time     89.5672
    CHARGE:  cpu time      0.2342: real time      0.2351
    --------------------------------------------
      LOOP:  cpu time    179.5309: real time    180.3712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7958371E-05  (-0.5852215E-05)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4415877 magnetization       3.0827962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.60841491
  -exchange      EXHF   =      4810.51899879
  -V(xc)+E(xc)   XCENC  =      1971.57216433
  PAW double counting   =    325854.68544538  -324978.85490916
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.05982353
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11514155 eV

  energy without entropy =    -2091.11514155  energy(sigma->0) =    -2091.11514155
  exchange ACFDT corr.  =        -0.01487941  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time      0.2247: real time      0.2257
    SETDIJ:  cpu time      2.6928: real time      2.7019
    TRIAL :  cpu time     91.2316: real time     92.8494
    CORREC:  cpu time     89.2084: real time     89.6145
    CHARGE:  cpu time      0.2353: real time      0.2362
    --------------------------------------------
      LOOP:  cpu time    183.5941: real time    185.6465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5849400E-05  (-0.4531145E-05)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4416119 magnetization       3.0827985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.60383751
  -exchange      EXHF   =      4810.51905166
  -V(xc)+E(xc)   XCENC  =      1971.57206838
  PAW double counting   =    325854.76142523  -324978.92900456
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.06624816
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11514740 eV

  energy without entropy =    -2091.11514740  energy(sigma->0) =    -2091.11514740
  exchange ACFDT corr.  =        -0.01485676  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time      0.2249: real time      0.2259
    SETDIJ:  cpu time      2.6977: real time      2.7067
    TRIAL :  cpu time     89.0350: real time     89.5181
    CORREC:  cpu time     89.0711: real time     89.5167
    CHARGE:  cpu time      0.2352: real time      0.2364
    --------------------------------------------
      LOOP:  cpu time    181.2736: real time    182.2162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4520823E-05  (-0.3508313E-05)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4416759 magnetization       3.0828133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.60639405
  -exchange      EXHF   =      4810.51921678
  -V(xc)+E(xc)   XCENC  =      1971.57213359
  PAW double counting   =    325855.22832268  -324979.39622834
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.06360014
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11515192 eV

  energy without entropy =    -2091.11515192  energy(sigma->0) =    -2091.11515192
  exchange ACFDT corr.  =        -0.01483604  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time      0.2259: real time      0.2270
    SETDIJ:  cpu time      2.6944: real time      2.7037
    TRIAL :  cpu time     97.6125: real time     98.0895
    CORREC:  cpu time     89.6577: real time     90.0737
    CHARGE:  cpu time      0.2348: real time      0.2358
    --------------------------------------------
      LOOP:  cpu time    190.4266: real time    191.3430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3500449E-05  (-0.3492434E-05)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4416544 magnetization       3.0827905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.61061788
  -exchange      EXHF   =      4810.51935835
  -V(xc)+E(xc)   XCENC  =      1971.57221403
  PAW double counting   =    325855.83714967  -324980.00626924
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.05838791
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11515542 eV

  energy without entropy =    -2091.11515542  energy(sigma->0) =    -2091.11515542
  exchange ACFDT corr.  =        -0.01481087  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time      0.2255: real time      0.2266
    SETDIJ:  cpu time      2.6921: real time      2.7012
    TRIAL :  cpu time     88.9886: real time     89.4050
    CORREC:  cpu time     89.2386: real time     89.6727
    CHARGE:  cpu time      0.2350: real time      0.2360
    --------------------------------------------
      LOOP:  cpu time    181.3899: real time    182.2546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3476956E-05  (-0.3125185E-05)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4415950 magnetization       3.0827580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.60883806
  -exchange      EXHF   =      4810.51924576
  -V(xc)+E(xc)   XCENC  =      1971.57212545
  PAW double counting   =    325856.59168906  -324980.76047279
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.06030587
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11515890 eV

  energy without entropy =    -2091.11515890  energy(sigma->0) =    -2091.11515890
  exchange ACFDT corr.  =        -0.01477348  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time      0.2254: real time      0.2264
    SETDIJ:  cpu time      2.6981: real time      2.7069
    TRIAL :  cpu time     87.2413: real time     87.6671
    CORREC:  cpu time     88.3395: real time     88.7406
    CHARGE:  cpu time      0.2374: real time      0.2384
    --------------------------------------------
      LOOP:  cpu time    178.7429: real time    179.5941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3118332E-05  (-0.2880373E-05)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4416307 magnetization       3.0827642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.60540562
  -exchange      EXHF   =      4810.51903731
  -V(xc)+E(xc)   XCENC  =      1971.57201153
  PAW double counting   =    325857.34607751  -324981.51367106
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.06460924
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11516202 eV

  energy without entropy =    -2091.11516202  energy(sigma->0) =    -2091.11516202
  exchange ACFDT corr.  =        -0.01473509  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time      0.2272: real time      0.2283
    SETDIJ:  cpu time      2.6980: real time      2.7071
    TRIAL :  cpu time     96.8305: real time     97.3338
    CORREC:  cpu time     89.2067: real time     89.6137
    CHARGE:  cpu time      0.2481: real time      0.2491
    --------------------------------------------
      LOOP:  cpu time    189.2118: real time    190.1507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2881136E-05  (-0.2585140E-05)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4416798 magnetization       3.0827823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.60901130
  -exchange      EXHF   =      4810.51898530
  -V(xc)+E(xc)   XCENC  =      1971.57205962
  PAW double counting   =    325858.03433424  -324982.20249746
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.06043286
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11516490 eV

  energy without entropy =    -2091.11516490  energy(sigma->0) =    -2091.11516490
  exchange ACFDT corr.  =        -0.01469836  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  61)  ---------------------------------------


    POTLOK:  cpu time      0.2270: real time      0.2282
    SETDIJ:  cpu time      2.6966: real time      2.7051
    TRIAL :  cpu time     87.2774: real time     87.6954
    CORREC:  cpu time     88.4387: real time     88.8545
    CHARGE:  cpu time      0.2468: real time      0.2478
    --------------------------------------------
      LOOP:  cpu time    178.8893: real time    179.7558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2588746E-05  (-0.2379200E-05)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4416608 magnetization       3.0827795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.61356228
  -exchange      EXHF   =      4810.51899891
  -V(xc)+E(xc)   XCENC  =      1971.57214662
  PAW double counting   =    325858.53916200  -324982.70812058
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.05518971
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11516748 eV

  energy without entropy =    -2091.11516748  energy(sigma->0) =    -2091.11516748
  exchange ACFDT corr.  =        -0.01465897  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  62)  ---------------------------------------


    POTLOK:  cpu time      0.2273: real time      0.2283
    SETDIJ:  cpu time      2.6937: real time      2.7020
    TRIAL :  cpu time     90.5134: real time     91.8111
    CORREC:  cpu time     89.1767: real time     89.6777
    CHARGE:  cpu time      0.2359: real time      0.2368
    --------------------------------------------
      LOOP:  cpu time    182.8482: real time    184.6654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2383706E-05  (-0.1969179E-05)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4416275 magnetization       3.0827730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.61294108
  -exchange      EXHF   =      4810.51883759
  -V(xc)+E(xc)   XCENC  =      1971.57212032
  PAW double counting   =    325858.79539670  -324982.96391630
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.05606466
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11516987 eV

  energy without entropy =    -2091.11516987  energy(sigma->0) =    -2091.11516987
  exchange ACFDT corr.  =        -0.01461786  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  63)  ---------------------------------------


    POTLOK:  cpu time      0.2259: real time      0.2269
    SETDIJ:  cpu time      2.6963: real time      2.7048
    TRIAL :  cpu time     91.8975: real time     92.6417
    CORREC:  cpu time     89.1239: real time     89.6403
    CHARGE:  cpu time      0.2348: real time      0.2360
    --------------------------------------------
      LOOP:  cpu time    184.1795: real time    185.4733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1969769E-05  (-0.1407887E-05)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4416392 magnetization       3.0827892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.61003001
  -exchange      EXHF   =      4810.51845062
  -V(xc)+E(xc)   XCENC  =      1971.57201276
  PAW double counting   =    325858.76852203  -324982.93646209
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.05906271
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11517184 eV

  energy without entropy =    -2091.11517184  energy(sigma->0) =    -2091.11517184
  exchange ACFDT corr.  =        -0.01458352  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  64)  ---------------------------------------


    POTLOK:  cpu time      0.2272: real time      0.2282
    SETDIJ:  cpu time      2.6911: real time      2.7006
    TRIAL :  cpu time     87.0985: real time     87.5484
    CORREC:  cpu time     88.3101: real time     88.7410
    CHARGE:  cpu time      0.2493: real time      0.2505
    --------------------------------------------
      LOOP:  cpu time    178.5881: real time    179.4830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1406885E-05  (-0.9965976E-06)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4416577 magnetization       3.0828011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.61044920
  -exchange      EXHF   =      4810.51820849
  -V(xc)+E(xc)   XCENC  =      1971.57198069
  PAW double counting   =    325858.57009105  -324982.73833566
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.05806617
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11517325 eV

  energy without entropy =    -2091.11517325  energy(sigma->0) =    -2091.11517325
  exchange ACFDT corr.  =        -0.01455897  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  65)  ---------------------------------------


    POTLOK:  cpu time      0.2278: real time      0.2287
    SETDIJ:  cpu time      2.6922: real time      2.7004
    TRIAL :  cpu time     87.1241: real time     87.5611
    CORREC:  cpu time     89.2044: real time     89.6329
    CHARGE:  cpu time      0.2352: real time      0.2362
    --------------------------------------------
      LOOP:  cpu time    179.4849: real time    180.3728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9968417E-06  (-0.8086315E-06)
 number of electron    1124.9999997 magnetization       5.0000000
 augmentation part      142.4416474 magnetization       3.0827997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.61278427
  -exchange      EXHF   =      4810.51818872
  -V(xc)+E(xc)   XCENC  =      1971.57202242
  PAW double counting   =    325858.28964458  -324982.45822913
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.05541413
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2091.11517424 eV

  energy without entropy =    -2091.11517424  energy(sigma->0) =    -2091.11517424
  exchange ACFDT corr.  =        -0.01454095  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.4977


 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  -5.2199       2  -5.0342       3  -5.3565       4  -5.3086       5  -5.2978
       6  -5.2358       7  -5.3924       8  -5.3588       9  -5.3540      10  -5.2739
      11  -5.4879      12  -5.3010      13  -5.2499      14  -4.8327      15  -5.1050
      16  -5.3237      17 -70.6885      18 -70.7853      19 -71.0160      20 -70.6985
      21 -70.7643      22 -70.7895      23 -70.7672      24 -70.8005      25 -70.7636
      26 -71.1113      27 -70.8100      28 -70.7458      29 -70.6542      30 -70.7485
      31 -70.7553      32 -81.9739      33 -81.9595      34 -82.0084      35 -82.0704
      36 -82.0031      37 -81.8998      38 -82.1122      39 -81.9719      40 -82.1494
      41 -81.9995      42 -82.0722      43 -82.0224      44 -81.1811      45 -81.9708
      46 -81.9642      47 -82.1404      48 -81.9021      49 -81.7647      50 -82.0659
      51 -82.0352      52 -81.9823      53 -81.7521      54 -82.0646      55 -81.9849
      56 -81.9972      57 -82.0035      58 -82.2864      59 -82.0664      60 -81.7564
      61 -81.9413      62 -81.9285      63 -82.0526      64 -81.4616      65 -81.5591
      66 -81.6830      67 -81.7147      68 -81.6440      69 -81.5810      70 -81.6949
      71 -81.6194      72 -81.6675      73 -81.6471      74 -82.5713      75 -81.6801
      76 -81.5845      77 -81.5945      78 -81.4863      79 -81.6512      80 -63.5456
      81 -63.5137      82 -63.5469      83 -63.5229      84 -62.0560      85 -63.4840
      86 -63.4872      87 -62.7241      88 -63.4450      89 -63.4134      90 -63.4955
      91 -63.4698      92 -63.5250      93 -63.4542      94 -63.6911      95 -63.5177
      96 -64.2152      97 -64.1844      98 -64.4002      99 -64.3745     100 -64.3150
     101 -64.2146     102 -64.4284     103 -64.3183     104 -64.3346     105 -64.3474
     106 -64.9735     107 -64.3727     108 -64.1939     109 -64.2693     110 -64.2192
     111 -64.3584     112 -63.3381     113 -63.1709     114 -63.5009     115 -63.4082
     116 -63.3947     117 -63.2528     118 -63.4955     119 -63.4004     120 -63.3914
     121 -63.3984     122 -63.5601     123 -63.5509     124 -63.1572     125 -63.3186
     126 -63.3261     127 -63.3984     128 -64.1672     129 -64.1806     130 -64.1864
     131 -64.2006     132 -64.2508     133 -64.1476     134 -64.2221     135 -64.1343
     136 -64.2335     137 -64.2386     138 -64.7348     139 -64.2164     140 -64.1486
     141 -64.2310     142 -63.8114     143 -64.1741     144 -62.9686     145 -63.0595
     146 -63.1955     147 -63.3241     148 -63.1447     149 -63.1190     150 -63.2077
     151 -63.1881     152 -63.1884     153 -63.1803     154 -64.1364     155 -63.2039
     156 -63.1139     157 -63.0659     158 -63.0898     159 -63.1552     160 -64.1586
     161 -64.1598     162 -64.2922     163 -64.2313     164 -64.1884     165 -64.0617
     166 -64.3260     167 -64.1847     168 -64.2657     169 -64.1904     170 -64.3524
     171 -64.2635     172 -63.7891     173 -64.1359     174 -64.1421     175 -64.3285
     176 -63.1395     177 -63.1935     178 -65.8154     179 -63.1505     180 -63.1057
     181 -63.1256     182 -63.0607     183 -63.1385     184 -63.3347     185 -63.1207
     186 -63.1846     187 -63.1732     188 -63.1011     189 -63.0441     190 -63.1336
     191 -63.0780     192 -64.2235     193 -64.2559     194 -64.4763     195 -64.3185
     196 -64.1263     197 -64.2383     198 -64.2318     199 -64.3511     200 -64.2603
     201 -64.3743     202 -64.3748     203 -64.3161     204 -64.2439     205 -63.8277
     206 -64.3547     207 -64.2463     208 -36.2440



 E-fermi :  -1.5579     XC(G=0):  -6.3489     alpha+bet : -9.1582

 Fermi energy:        -1.5578901994

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2826      1.00000
      2     -23.8343      1.00000
      3     -23.7896      1.00000
      4     -23.8063      1.00000
      5     -23.7027      1.00000
      6     -23.5448      1.00000
      7     -23.6637      1.00000
      8     -23.6660      1.00000
      9     -23.4080      1.00000
     10     -23.3849      1.00000
     11     -23.6028      1.00000
     12     -23.3645      1.00000
     13     -23.3353      1.00000
     14     -23.2677      1.00000
     15     -23.2278      1.00000
     16     -23.3163      1.00000
     17     -23.2797      1.00000
     18     -23.1673      1.00000
     19     -23.0975      1.00000
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    608       9.2561      0.00000
    609       9.2816      0.00000
    610       9.3012      0.00000
    611       9.3440      0.00000
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    613       9.3730      0.00000
    614       9.3885      0.00000
    615       9.4282      0.00000
    616       9.4291      0.00000
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    623       9.5856      0.00000
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    627       9.6820      0.00000
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    629       9.7243      0.00000
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    636       9.8533      0.00000
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    638       9.8595      0.00000
    639       9.8725      0.00000
    640       9.8850      0.00000
    641       9.9379      0.00000
    642       9.9221      0.00000
    643       9.9624      0.00000
    644       9.9749      0.00000
    645      10.0217      0.00000
    646      10.0628      0.00000
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    664      10.4160      0.00000
    665      10.4220      0.00000
    666      10.4541      0.00000
    667      10.4790      0.00000
    668      10.4960      0.00000
    669      10.4931      0.00000
    670      10.5371      0.00000
    671      10.5323      0.00000
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    699      11.1534      0.00000
    700      11.1919      0.00000
    701      11.1789      0.00000
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    729      11.7558      0.00000
    730      11.8004      0.00000
    731      11.8251      0.00000
    732      11.8387      0.00000
    733      11.8475      0.00000
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    736      11.9265      0.00000
    737      11.9473      0.00000
    738      11.9388      0.00000
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    746      12.1094      0.00000
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    765      12.5696      0.00000
    766      12.6374      0.00000
    767      12.6942      0.00000
    768      12.7421      0.00000
 Fermi energy:        -1.5578901994

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.9777      1.00000
      2     -23.8331      1.00000
      3     -23.7198      1.00000
      4     -23.8080      1.00000
      5     -23.6650      1.00000
      6     -23.6987      1.00000
      7     -23.6453      1.00000
      8     -23.4698      1.00000
      9     -23.4183      1.00000
     10     -23.3842      1.00000
     11     -23.5892      1.00000
     12     -23.3108      1.00000
     13     -23.3336      1.00000
     14     -23.3236      1.00000
     15     -23.2055      1.00000
     16     -23.2547      1.00000
     17     -23.1823      1.00000
     18     -23.0821      1.00000
     19     -23.1516      1.00000
     20     -23.0354      1.00000
     21     -23.0652      1.00000
     22     -23.0741      1.00000
     23     -23.0481      1.00000
     24     -23.0281      1.00000
     25     -22.9103      1.00000
     26     -22.9758      1.00000
     27     -22.9943      1.00000
     28     -22.7903      1.00000
     29     -22.7613      1.00000
     30     -22.6355      1.00000
     31     -22.6412      1.00000
     32     -22.5411      1.00000
     33     -22.5137      1.00000
     34     -22.4770      1.00000
     35     -22.4833      1.00000
     36     -22.4107      1.00000
     37     -22.3476      1.00000
     38     -22.3794      1.00000
     39     -22.3698      1.00000
     40     -22.3505      1.00000
     41     -22.2937      1.00000
     42     -22.4363      1.00000
     43     -22.1985      1.00000
     44     -22.2269      1.00000
     45     -22.0999      1.00000
     46     -22.0115      1.00000
     47     -21.9254      1.00000
     48     -21.9767      1.00000
     49     -21.8848      1.00000
     50     -21.8664      1.00000
     51     -21.9475      1.00000
     52     -21.9157      1.00000
     53     -21.8722      1.00000
     54     -21.8476      1.00000
     55     -21.8930      1.00000
     56     -21.8304      1.00000
     57     -21.9541      1.00000
     58     -21.7627      1.00000
     59     -21.8876      1.00000
     60     -21.8416      1.00000
     61     -21.8334      1.00000
     62     -21.8265      1.00000
     63     -21.7063      1.00000
     64     -21.8102      1.00000
     65     -21.7486      1.00000
     66     -21.6528      1.00000
     67     -21.5502      1.00000
     68     -21.5749      1.00000
     69     -21.5319      1.00000
     70     -21.5567      1.00000
     71     -21.5240      1.00000
     72     -21.4917      1.00000
     73     -21.4530      1.00000
     74     -21.4470      1.00000
     75     -21.3987      1.00000
     76     -21.4188      1.00000
     77     -21.3857      1.00000
     78     -21.3848      1.00000
     79     -21.3437      1.00000
     80     -21.3651      1.00000
     81     -21.4046      1.00000
     82     -21.2068      1.00000
     83     -21.2439      1.00000
     84     -21.1807      1.00000
     85     -21.1646      1.00000
     86     -21.1573      1.00000
     87     -21.1277      1.00000
     88     -21.1179      1.00000
     89     -21.0988      1.00000
     90     -21.0729      1.00000
     91     -21.1072      1.00000
     92     -21.0752      1.00000
     93     -21.0596      1.00000
     94     -21.0239      1.00000
     95     -21.0317      1.00000
     96     -21.0272      1.00000
     97     -21.0395      1.00000
     98     -21.0086      1.00000
     99     -21.0048      1.00000
    100     -20.9935      1.00000
    101     -20.9639      1.00000
    102     -20.9706      1.00000
    103     -20.9858      1.00000
    104     -20.9599      1.00000
    105     -20.9443      1.00000
    106     -20.9323      1.00000
    107     -20.8944      1.00000
    108     -20.8619      1.00000
    109     -20.8504      1.00000
    110     -20.9058      1.00000
    111     -21.2993      1.00000
    112     -20.7990      1.00000
    113     -20.7475      1.00000
    114     -20.7848      1.00000
    115     -20.7596      1.00000
    116     -20.7150      1.00000
    117     -20.7241      1.00000
    118     -19.8748      1.00000
    119     -19.7857      1.00000
    120     -20.5879      1.00000
    121     -20.4727      1.00000
    122     -20.6203      1.00000
    123     -20.5665      1.00000
    124     -20.5529      1.00000
    125     -20.6589      1.00000
    126     -20.5575      1.00000
    127     -20.0651      1.00000
    128     -20.2057      1.00000
    129     -13.5933      1.00000
    130     -13.7688      1.00000
    131     -13.6951      1.00000
    132     -13.6217      1.00000
    133     -13.6738      1.00000
    134     -13.6387      1.00000
    135     -13.7376      1.00000
    136     -13.5483      1.00000
    137     -13.6029      1.00000
    138     -13.5614      1.00000
    139     -13.5573      1.00000
    140     -13.6347      1.00000
    141     -13.5743      1.00000
    142     -13.5750      1.00000
    143     -13.5777      1.00000
    144     -13.6413      1.00000
    145     -13.5650      1.00000
    146     -13.4342      1.00000
    147     -13.6006      1.00000
    148     -13.4737      1.00000
    149     -13.5427      1.00000
    150     -13.6267      1.00000
    151     -13.3378      1.00000
    152     -13.5632      1.00000
    153     -13.5520      1.00000
    154     -13.5287      1.00000
    155     -13.4638      1.00000
    156     -13.2991      1.00000
    157     -13.5265      1.00000
    158     -13.1384      1.00000
    159     -13.5853      1.00000
    160     -13.5127      1.00000
    161     -13.5063      1.00000
    162     -13.5964      1.00000
    163     -13.4973      1.00000
    164     -13.5221      1.00000
    165     -13.4497      1.00000
    166     -13.4382      1.00000
    167     -13.2386      1.00000
    168     -13.3984      1.00000
    169     -13.4916      1.00000
    170     -13.4940      1.00000
    171     -13.4855      1.00000
    172     -13.3270      1.00000
    173     -13.0849      1.00000
    174     -13.5140      1.00000
    175     -13.0535      1.00000
    176     -13.3114      1.00000
    177     -11.6659      1.00000
    178     -11.5580      1.00000
    179     -11.4402      1.00000
    180     -11.3548      1.00000
    181     -11.0527      1.00000
    182     -11.0362      1.00000
    183     -10.9152      1.00000
    184     -10.9599      1.00000
    185     -10.8110      1.00000
    186     -10.7596      1.00000
    187     -10.7899      1.00000
    188     -10.6808      1.00000
    189     -10.7188      1.00000
    190     -10.6009      1.00000
    191     -10.6070      1.00000
    192     -10.5023      1.00000
    193     -10.2682      1.00000
    194     -10.1746      1.00000
    195     -10.1182      1.00000
    196     -10.1495      1.00000
    197     -10.0479      1.00000
    198     -10.0701      1.00000
    199     -10.0092      1.00000
    200      -9.9491      1.00000
    201      -9.8899      1.00000
    202      -9.7965      1.00000
    203      -9.8596      1.00000
    204      -9.6998      1.00000
    205      -9.2845      1.00000
    206      -9.1434      1.00000
    207      -8.9847      1.00000
    208      -9.0313      1.00000
    209      -8.9222      1.00000
    210      -8.9251      1.00000
    211      -8.9345      1.00000
    212      -8.8443      1.00000
    213      -8.8884      1.00000
    214      -8.7809      1.00000
    215      -8.8122      1.00000
    216      -8.6877      1.00000
    217      -8.6306      1.00000
    218      -8.5511      1.00000
    219      -8.4622      1.00000
    220      -8.4320      1.00000
    221      -8.2863      1.00000
    222      -8.2359      1.00000
    223      -8.1814      1.00000
    224      -8.1163      1.00000
    225      -8.0504      1.00000
    226      -8.0767      1.00000
    227      -8.0392      1.00000
    228      -8.0101      1.00000
    229      -7.9831      1.00000
    230      -7.9276      1.00000
    231      -7.9677      1.00000
    232      -7.9621      1.00000
    233      -7.9128      1.00000
    234      -7.9148      1.00000
    235      -7.8649      1.00000
    236      -7.8741      1.00000
    237      -7.8239      1.00000
    238      -7.8360      1.00000
    239      -7.7702      1.00000
    240      -7.8055      1.00000
    241      -7.7640      1.00000
    242      -7.6979      1.00000
    243      -7.7364      1.00000
    244      -7.6682      1.00000
    245      -7.6449      1.00000
    246      -7.5746      1.00000
    247      -7.5941      1.00000
    248      -7.6091      1.00000
    249      -7.5202      1.00000
    250      -7.5472      1.00000
    251      -7.5028      1.00000
    252      -7.4853      1.00000
    253      -7.3094      1.00000
    254      -7.4644      1.00000
    255      -7.4254      1.00000
    256      -7.3869      1.00000
    257      -6.9298      1.00000
    258      -6.8721      1.00000
    259      -6.8948      1.00000
    260      -6.8627      1.00000
    261      -6.8212      1.00000
    262      -6.8241      1.00000
    263      -6.7776      1.00000
    264      -6.7916      1.00000
    265      -6.7828      1.00000
    266      -6.7542      1.00000
    267      -6.7347      1.00000
    268      -6.7040      1.00000
    269      -6.6640      1.00000
    270      -6.6545      1.00000
    271      -6.6343      1.00000
    272      -6.5886      1.00000
    273      -6.6276      1.00000
    274      -6.6022      1.00000
    275      -6.5700      1.00000
    276      -6.5321      1.00000
    277      -6.5473      1.00000
    278      -6.4878      1.00000
    279      -6.4702      1.00000
    280      -6.4580      1.00000
    281      -6.4466      1.00000
    282      -6.4323      1.00000
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    289      -6.2852      1.00000
    290      -6.2711      1.00000
    291      -6.2895      1.00000
    292      -6.2069      1.00000
    293      -6.1953      1.00000
    294      -6.2217      1.00000
    295      -6.1879      1.00000
    296      -6.1564      1.00000
    297      -6.1700      1.00000
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    299      -6.0857      1.00000
    300      -6.0535      1.00000
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    303      -5.9952      1.00000
    304      -5.8103      1.00000
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    429      -3.6091      1.00000
    430      -3.6227      1.00000
    431      -3.6656      1.00000
    432      -3.5932      1.00000
    433      -3.5867      1.00000
    434      -3.5575      1.00000
    435      -3.5692      1.00000
    436      -3.5552      1.00000
    437      -3.5250      1.00000
    438      -3.5202      1.00000
    439      -3.5114      1.00000
    440      -3.4740      1.00000
    441      -3.4854      1.00000
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    443      -3.4644      1.00000
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    445      -3.4103      1.00000
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    462      -3.2592      1.00000
    463      -3.1954      1.00000
    464      -3.2034      1.00000
    465      -3.1482      1.00000
    466      -3.1681      1.00000
    467      -3.1578      1.00000
    468      -3.1227      1.00000
    469      -3.1280      1.00000
    470      -3.1110      1.00000
    471      -3.0988      1.00000
    472      -3.0840      1.00000
    473      -3.0935      1.00000
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    475      -3.0689      1.00000
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    479      -2.9739      1.00000
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    489      -2.9071      1.00000
    490      -2.8901      1.00000
    491      -2.8642      1.00000
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    494      -2.8381      1.00000
    495      -2.8184      1.00000
    496      -2.7990      1.00000
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    498      -2.7842      1.00000
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    500      -2.7538      1.00000
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    509      -2.6608      1.00000
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    520      -2.5056      1.00000
    521      -2.4991      1.00000
    522      -2.4787      1.00000
    523      -2.4880      1.00000
    524      -2.4659      1.00000
    525      -2.4527      1.00000
    526      -2.4152      1.00000
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    531      -2.3323      1.00000
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    533      -2.2765      1.00000
    534      -2.2286      1.00000
    535      -2.2981      1.00000
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    541      -2.0566      1.00000
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    543      -2.0446      1.00000
    544      -1.9282      1.00000
    545      -2.0321      1.00000
    546      -1.9994      1.00000
    547      -1.9885      1.00000
    548      -1.9431      1.00000
    549      -1.9167      1.00000
    550      -1.9323      1.00000
    551      -1.8815      1.00000
    552      -1.6021      1.00000
    553      -1.8135      1.00000
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    555      -1.5278      1.00000
    556      -1.8968      1.00000
    557      -1.8278      1.00000
    558      -1.7768      1.00000
    559      -1.6896      1.00000
    560      -0.1825      0.00000
    561       2.5766      1.00000
    562       8.2406      0.00000
    563       8.4492      0.00000
    564       8.7363      0.00000
    565       8.7060      0.00000
    566       5.8211      0.00000
    567       6.9812      0.00000
    568       7.1013      0.00000
    569       7.1515      0.00000
    570       7.1309      0.00000
    571       7.1928      0.00000
    572       7.2419      0.00000
    573       7.3232      0.00000
    574       7.3748      0.00000
    575       7.4391      0.00000
    576       7.5016      0.00000
    577       7.5677      0.00000
    578       7.5253      0.00000
    579       7.8751      0.00000
    580       8.2368      0.00000
    581       8.3478      0.00000
    582       8.3450      0.00000
    583       8.4104      0.00000
    584       8.4059      0.00000
    585       8.5167      0.00000
    586       8.5084      0.00000
    587       8.5425      0.00000
    588       8.5781      0.00000
    589       8.6231      0.00000
    590       8.8119      0.00000
    591       8.6723      0.00000
    592       8.8237      0.00000
    593       8.9381      0.00000
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    596       8.9943      0.00000
    597       9.0597      0.00000
    598       9.0935      0.00000
    599       9.0220      0.00000
    600       9.1634      0.00000
    601       9.1314      0.00000
    602       9.1761      0.00000
    603       9.2252      0.00000
    604       9.2098      0.00000
    605       9.2383      0.00000
    606       9.2450      0.00000
    607       9.2872      0.00000
    608       9.3030      0.00000
    609       9.3232      0.00000
    610       9.3544      0.00000
    611       9.3751      0.00000
    612       9.3823      0.00000
    613       9.4186      0.00000
    614       9.4387      0.00000
    615       9.4505      0.00000
    616       9.4405      0.00000
    617       9.4798      0.00000
    618       9.5068      0.00000
    619       9.5386      0.00000
    620       9.5512      0.00000
    621       9.5797      0.00000
    622       9.6380      0.00000
    623       9.5978      0.00000
    624       9.6156      0.00000
    625       9.6881      0.00000
    626       9.6467      0.00000
    627       9.6874      0.00000
    628       9.6683      0.00000
    629       9.7544      0.00000
    630       9.7444      0.00000
    631       9.7595      0.00000
    632       9.7706      0.00000
    633       9.7961      0.00000
    634       9.8145      0.00000
    635       9.8441      0.00000
    636       9.8234      0.00000
    637       9.8835      0.00000
    638       9.8766      0.00000
    639       9.9457      0.00000
    640       9.9288      0.00000
    641       9.9812      0.00000
    642       9.9588      0.00000
    643      10.0047      0.00000
    644       9.9765      0.00000
    645      10.0430      0.00000
    646      10.0948      0.00000
    647      10.1110      0.00000
    648      10.1233      0.00000
    649      10.1406      0.00000
    650      10.1427      0.00000
    651      10.1669      0.00000
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    654      10.2440      0.00000
    655      10.2735      0.00000
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    658      10.3374      0.00000
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    661      10.3618      0.00000
    662      10.3942      0.00000
    663      10.4107      0.00000
    664      10.4379      0.00000
    665      10.4634      0.00000
    666      10.4921      0.00000
    667      10.4950      0.00000
    668      10.5328      0.00000
    669      10.5469      0.00000
    670      10.5115      0.00000
    671      10.5807      0.00000
    672      10.5878      0.00000
    673      10.5979      0.00000
    674      10.6034      0.00000
    675      10.6277      0.00000
    676      10.6463      0.00000
    677      10.6648      0.00000
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    679      10.7083      0.00000
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    681      10.7215      0.00000
    682      10.7382      0.00000
    683      10.8464      0.00000
    684      10.8265      0.00000
    685      10.8337      0.00000
    686      10.8990      0.00000
    687      10.9026      0.00000
    688      10.9232      0.00000
    689      10.9412      0.00000
    690      10.9661      0.00000
    691      10.9826      0.00000
    692      10.9924      0.00000
    693      11.0255      0.00000
    694      11.0509      0.00000
    695      11.0359      0.00000
    696      11.0798      0.00000
    697      11.1067      0.00000
    698      11.1205      0.00000
    699      11.1659      0.00000
    700      11.1980      0.00000
    701      11.2104      0.00000
    702      11.2176      0.00000
    703      11.2393      0.00000
    704      11.2825      0.00000
    705      11.2523      0.00000
    706      11.2943      0.00000
    707      11.2976      0.00000
    708      11.3613      0.00000
    709      11.3373      0.00000
    710      11.3861      0.00000
    711      11.4417      0.00000
    712      11.3971      0.00000
    713      11.4464      0.00000
    714      11.4662      0.00000
    715      11.4830      0.00000
    716      11.5170      0.00000
    717      11.5533      0.00000
    718      11.4976      0.00000
    719      11.5693      0.00000
    720      11.5418      0.00000
    721      11.5834      0.00000
    722      11.6329      0.00000
    723      11.6191      0.00000
    724      11.7035      0.00000
    725      11.7326      0.00000
    726      11.6792      0.00000
    727      11.7280      0.00000
    728      11.7748      0.00000
    729      11.7539      0.00000
    730      11.8176      0.00000
    731      11.8055      0.00000
    732      11.8537      0.00000
    733      11.8727      0.00000
    734      11.8417      0.00000
    735      11.8923      0.00000
    736      11.9257      0.00000
    737      11.9371      0.00000
    738      11.9492      0.00000
    739      11.9693      0.00000
    740      11.9708      0.00000
    741      11.9835      0.00000
    742      12.0246      0.00000
    743      12.0132      0.00000
    744      12.0501      0.00000
    745      12.0776      0.00000
    746      12.1092      0.00000
    747      12.1235      0.00000
    748      12.1274      0.00000
    749      12.1776      0.00000
    750      12.1686      0.00000
    751      12.2096      0.00000
    752      12.2167      0.00000
    753      12.2389      0.00000
    754      12.2373      0.00000
    755      12.2636      0.00000
    756      12.3228      0.00000
    757      12.2698      0.00000
    758      12.3125      0.00000
    759      12.3571      0.00000
    760      12.3887      0.00000
    761      12.3835      0.00000
    762      12.4649      0.00000
    763      12.4199      0.00000
    764      12.5052      0.00000
    765      12.5477      0.00000
    766      12.5784      0.00000
    767      12.5977      0.00000
    768      12.7079      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
-14.256  -0.001  -0.015 -13.289  -0.001  -0.014   0.002  -0.003
 -0.001 -14.276  -0.002  -0.001 -13.307  -0.002  -0.001   0.002
 -0.015  -0.002 -14.283  -0.014  -0.002 -13.314   0.000  -0.001
-13.289  -0.001  -0.014 -12.386  -0.001  -0.013   0.002  -0.003
 -0.001 -13.307  -0.002  -0.001 -12.403  -0.002  -0.001   0.002
 -0.014  -0.002 -13.314  -0.013  -0.002 -12.409   0.000  -0.001
  0.002  -0.001   0.000   0.002  -0.001   0.000   0.964  -3.605
 -0.003   0.002  -0.001  -0.003   0.002  -0.001  -3.605  13.699
 -0.001   0.000  -0.003  -0.001   0.000  -0.003   0.003  -0.008
  0.004  -0.005   0.000   0.003  -0.005   0.000   0.000  -0.001
  0.002   0.005   0.002   0.002   0.004   0.001   0.001  -0.002
  0.000  -0.001   0.006   0.000  -0.001   0.005   0.000  -0.001
  0.006   0.001  -0.002   0.005   0.001  -0.002   0.003  -0.007
 pseudopotential strength for first ion, spin component:           2
-14.256  -0.001  -0.015 -13.289  -0.001  -0.014   0.002  -0.003
 -0.001 -14.276  -0.002  -0.001 -13.307  -0.002  -0.001   0.002
 -0.015  -0.002 -14.283  -0.014  -0.002 -13.314   0.000  -0.001
-13.289  -0.001  -0.014 -12.386  -0.001  -0.013   0.002  -0.003
 -0.001 -13.307  -0.002  -0.001 -12.403  -0.002  -0.001   0.002
 -0.014  -0.002 -13.314  -0.013  -0.002 -12.409   0.000  -0.001
  0.002  -0.001   0.000   0.002  -0.001   0.000   0.964  -3.605
 -0.003   0.002  -0.001  -0.003   0.002  -0.001  -3.605  13.699
 -0.001   0.000  -0.003  -0.001   0.000  -0.003   0.003  -0.008
  0.004  -0.005   0.000   0.003  -0.005   0.000   0.000  -0.001
  0.002   0.005   0.002   0.002   0.004   0.001   0.001  -0.002
  0.000  -0.001   0.006   0.000  -0.001   0.005   0.000  -0.001
  0.005   0.001  -0.002   0.005   0.001  -0.002   0.003  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.746   0.061  -0.143  -0.751  -0.064   0.130   0.034  -0.003   0.008   0.002   0.014  -0.003  -0.013
  0.061   2.612  -0.009  -0.064  -0.636   0.006  -0.071   0.000  -0.004   0.034  -0.019  -0.002  -0.013
 -0.143  -0.009   2.487   0.130   0.006  -0.515   0.028   0.000  -0.005  -0.003  -0.009  -0.029   0.006
 -0.751  -0.064   0.130   0.765   0.068  -0.115  -0.040  -0.002  -0.007  -0.004  -0.014   0.003   0.008
 -0.064  -0.636   0.006   0.068   0.670  -0.002   0.077   0.004   0.003  -0.028   0.016   0.002   0.012
  0.130   0.006  -0.515  -0.115  -0.002   0.556  -0.030  -0.002   0.007   0.003   0.008   0.024  -0.004
  0.034  -0.071   0.028  -0.040   0.077  -0.030   0.230   0.012  -0.009   0.006   0.000  -0.000  -0.009
 -0.003   0.000   0.000  -0.002   0.004  -0.002   0.012   0.001  -0.000   0.000   0.000  -0.000  -0.000
  0.008  -0.004  -0.005  -0.007   0.003   0.007  -0.009  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.002   0.034  -0.003  -0.004  -0.028   0.003   0.006   0.000   0.000   0.006  -0.001  -0.001  -0.004
  0.014  -0.019  -0.009  -0.014   0.016   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.002
 -0.003  -0.002  -0.029   0.003   0.002   0.024  -0.000  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.013  -0.013   0.006   0.008   0.012  -0.004  -0.009  -0.000  -0.001  -0.004   0.002  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.006   0.002  -0.000  -0.005  -0.002   0.000   0.001   0.000  -0.000   0.001  -0.000   0.000  -0.001
  0.002   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.005  -0.002   0.000   0.004   0.001  -0.000  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.002  -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
  0.001   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
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   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   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.032   6.030   0.030   6.093
    2        0.036   6.041   0.035   6.112
    3        0.032   6.029   0.030   6.092
    4        0.034   6.035   0.032   6.101
    5        0.033   6.032   0.031   6.095
    6        0.034   6.036   0.032   6.102
    7        0.034   6.034   0.032   6.100
    8        0.033   6.033   0.031   6.097
    9        0.033   6.033   0.031   6.097
   10        0.033   6.034   0.032   6.099
   11        0.034   6.035   0.032   6.101
   12        0.034   6.035   0.032   6.101
   13        0.032   6.031   0.031   6.094
   14        0.038   6.044   0.037   6.119
   15        0.036   6.041   0.035   6.113
   16        0.032   6.032   0.031   6.095
   17        0.428   0.477   0.000   0.905
   18        0.425   0.472   0.000   0.898
   19        0.418   0.450   0.000   0.867
   20        0.427   0.476   0.000   0.903
   21        0.426   0.473   0.000   0.899
   22        0.426   0.473   0.000   0.899
   23        0.428   0.477   0.000   0.905
   24        0.426   0.473   0.000   0.898
   25        0.426   0.474   0.000   0.900
   26        0.426   0.474   0.000   0.900
   27        0.426   0.474   0.000   0.901
   28        0.424   0.471   0.000   0.895
   29        0.425   0.472   0.000   0.897
   30        0.425   0.472   0.000   0.898
   31        0.424   0.469   0.000   0.893
   32        0.667   1.038   0.000   1.705
   33        0.667   1.037   0.000   1.704
   34        0.669   1.042   0.000   1.710
   35        0.666   1.033   0.000   1.699
   36        0.667   1.039   0.000   1.706
   37        0.668   1.040   0.000   1.707
   38        0.668   1.039   0.000   1.707
   39        0.668   1.040   0.000   1.708
   40        0.669   1.044   0.000   1.713
   41        0.668   1.039   0.000   1.707
   42        0.667   1.038   0.000   1.705
   43        0.670   1.046   0.000   1.716
   44        0.674   1.051   0.000   1.725
   45        0.667   1.038   0.000   1.706
   46        0.668   1.039   0.000   1.706
   47        0.656   0.992   0.000   1.648
   48        0.671   1.046   0.000   1.717
   49        0.675   1.050   0.000   1.725
   50        0.671   1.044   0.000   1.715
   51        0.668   1.038   0.000   1.706
   52        0.669   1.039   0.000   1.708
   53        0.671   1.047   0.000   1.718
   54        0.671   1.046   0.000   1.717
   55        0.669   1.039   0.000   1.708
   56        0.669   1.040   0.000   1.709
   57        0.668   1.038   0.000   1.706
   58        0.668   1.038   0.000   1.706
   59        0.669   1.041   0.000   1.710
   60        0.669   1.040   0.000   1.709
   61        0.668   1.038   0.000   1.707
   62        0.669   1.039   0.000   1.707
   63        0.669   1.039   0.000   1.707
   64        0.676   1.050   0.000   1.726
   65        0.671   1.042   0.000   1.713
   66        0.670   1.038   0.000   1.708
   67        0.670   1.038   0.000   1.707
   68        0.670   1.038   0.000   1.708
   69        0.670   1.037   0.000   1.707
   70        0.670   1.037   0.000   1.707
   71        0.670   1.039   0.000   1.709
   72        0.670   1.038   0.000   1.708
   73        0.673   1.045   0.000   1.718
   74        0.678   1.056   0.000   1.734
   75        0.670   1.038   0.000   1.708
   76        0.670   1.038   0.000   1.709
   77        0.672   1.042   0.000   1.714
   78        0.671   1.040   0.000   1.710
   79        0.670   1.038   0.000   1.708
   80        1.559   3.709   0.000   5.268
   81        1.557   3.704   0.000   5.261
   82        1.557   3.703   0.000   5.260
   83        1.559   3.712   0.000   5.271
   84        1.561   3.657   0.000   5.218
   85        1.557   3.703   0.000   5.260
   86        1.557   3.703   0.000   5.259
   87        1.549   3.563   0.000   5.112
   88        1.557   3.704   0.000   5.261
   89        1.557   3.703   0.000   5.260
   90        1.557   3.704   0.000   5.261
   91        1.557   3.701   0.000   5.257
   92        1.557   3.704   0.000   5.261
   93        1.557   3.704   0.000   5.261
   94        1.558   3.702   0.000   5.260
   95        1.557   3.705   0.000   5.262
   96        1.560   3.740   0.000   5.299
   97        1.559   3.740   0.000   5.300
   98        1.557   3.737   0.000   5.294
   99        1.557   3.736   0.000   5.293
  100        1.557   3.737   0.000   5.294
  101        1.557   3.736   0.000   5.293
  102        1.557   3.737   0.000   5.294
  103        1.557   3.737   0.000   5.294
  104        1.557   3.737   0.000   5.294
  105        1.557   3.738   0.000   5.295
  106        1.559   3.730   0.000   5.289
  107        1.558   3.738   0.000   5.295
  108        1.557   3.736   0.000   5.294
  109        1.557   3.736   0.000   5.293
  110        1.557   3.737   0.000   5.294
  111        1.557   3.735   0.000   5.292
  112        1.558   3.712   0.000   5.270
  113        1.572   3.621   0.000   5.193
  114        1.559   3.714   0.000   5.273
  115        1.558   3.709   0.000   5.266
  116        1.558   3.708   0.000   5.266
  117        1.558   3.712   0.000   5.271
  118        1.559   3.712   0.000   5.270
  119        1.558   3.708   0.000   5.266
  120        1.558   3.710   0.000   5.268
  121        1.558   3.709   0.000   5.267
  122        1.558   3.709   0.000   5.267
  123        1.558   3.711   0.000   5.269
  124        1.558   3.708   0.000   5.266
  125        1.558   3.710   0.000   5.268
  126        1.558   3.708   0.000   5.265
  127        1.558   3.710   0.000   5.268
  128        1.558   3.759   0.000   5.317
  129        1.556   3.751   0.000   5.307
  130        1.556   3.756   0.000   5.312
  131        1.556   3.755   0.000   5.311
  132        1.556   3.756   0.000   5.312
  133        1.557   3.755   0.000   5.312
  134        1.556   3.755   0.000   5.312
  135        1.557   3.756   0.000   5.313
  136        1.556   3.755   0.000   5.311
  137        1.557   3.759   0.000   5.316
  138        1.558   3.756   0.000   5.314
  139        1.556   3.755   0.000   5.311
  140        1.556   3.755   0.000   5.311
  141        1.558   3.761   0.000   5.319
  142        1.558   3.757   0.000   5.315
  143        1.556   3.756   0.000   5.312
  144        1.572   3.614   0.000   5.186
  145        1.561   3.700   0.000   5.260
  146        1.559   3.694   0.000   5.253
  147        1.560   3.695   0.000   5.255
  148        1.559   3.694   0.000   5.253
  149        1.559   3.695   0.000   5.254
  150        1.559   3.695   0.000   5.254
  151        1.559   3.694   0.000   5.253
  152        1.559   3.694   0.000   5.253
  153        1.560   3.694   0.000   5.254
  154        1.564   3.675   0.000   5.239
  155        1.559   3.694   0.000   5.254
  156        1.559   3.693   0.000   5.252
  157        1.560   3.694   0.000   5.254
  158        1.559   3.694   0.000   5.253
  159        1.559   3.693   0.000   5.252
  160        1.561   3.736   0.000   5.298
  161        1.561   3.734   0.000   5.295
  162        1.562   3.735   0.000   5.297
  163        1.561   3.733   0.000   5.294
  164        1.561   3.735   0.000   5.297
  165        1.561   3.736   0.000   5.297
  166        1.561   3.736   0.000   5.298
  167        1.561   3.735   0.000   5.297
  168        1.561   3.736   0.000   5.297
  169        1.561   3.736   0.000   5.297
  170        1.561   3.735   0.000   5.296
  171        1.562   3.736   0.000   5.297
  172        1.562   3.736   0.000   5.298
  173        1.561   3.736   0.000   5.297
  174        1.561   3.737   0.000   5.298
  175        1.562   3.735   0.000   5.296
  176        1.560   3.701   0.000   5.261
  177        1.562   3.708   0.000   5.270
  178        1.596   3.502   0.000   5.098
  179        1.560   3.701   0.000   5.261
  180        1.560   3.702   0.000   5.262
  181        1.561   3.702   0.000   5.263
  182        1.560   3.702   0.000   5.261
  183        1.560   3.702   0.000   5.262
  184        1.561   3.701   0.000   5.261
  185        1.560   3.704   0.000   5.265
  186        1.560   3.702   0.000   5.262
  187        1.560   3.702   0.000   5.262
  188        1.560   3.701   0.000   5.261
  189        1.560   3.700   0.000   5.260
  190        1.560   3.700   0.000   5.260
  191        1.560   3.701   0.000   5.261
  192        1.560   3.742   0.000   5.302
  193        1.560   3.741   0.000   5.301
  194        1.560   3.741   0.000   5.301
  195        1.561   3.742   0.000   5.303
  196        1.560   3.744   0.000   5.304
  197        1.560   3.743   0.000   5.303
  198        1.560   3.744   0.000   5.305
  199        1.560   3.744   0.000   5.304
  200        1.561   3.745   0.000   5.306
  201        1.560   3.745   0.000   5.305
  202        1.561   3.744   0.000   5.305
  203        1.560   3.743   0.000   5.304
  204        1.560   3.743   0.000   5.303
  205        1.563   3.749   0.000   5.312
  206        1.562   3.750   0.000   5.312
  207        1.560   3.743   0.000   5.303
  208        0.416   0.664   6.306   7.386
--------------------------------------------------
tot        239.071 630.152   6.820 876.043



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000   0.000
    2       -0.000  -0.000  -0.000  -0.000
    3       -0.000  -0.001  -0.000  -0.001
    4       -0.000  -0.000   0.000  -0.000
    5       -0.000  -0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000  -0.000  -0.000
   11       -0.000  -0.000  -0.000  -0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000  -0.000  -0.000
   14        0.000  -0.001  -0.000  -0.001
   15       -0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000  -0.000   0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26       -0.000  -0.000   0.000  -0.001
   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   0.004   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000  -0.000   0.000  -0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.002   0.000   0.004
   50        0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58       -0.000  -0.000   0.000  -0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000  -0.000
   64        0.001   0.002   0.000   0.004
   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  -0.007   0.000  -0.010
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80        0.000   0.001   0.000   0.001
   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        0.006   0.044   0.000   0.049
   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   0.001   0.000   0.001
   95       -0.000  -0.000   0.000  -0.000
   96        0.001   0.004   0.000   0.005
   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   0.017   0.000   0.017
  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        0.008   0.173   0.000   0.181
  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  -0.001   0.000  -0.001
  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   0.009   0.000   0.009
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000   0.000  -0.000
  142        0.000   0.001   0.000   0.001
  143       -0.000   0.000   0.000   0.000
  144        0.007   0.184   0.000   0.191
  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        0.001   0.058   0.000   0.059
  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   0.001
  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   0.010   0.000   0.010
  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        0.015   0.529   0.000   0.544
  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   0.004   0.000   0.004
  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   0.004   0.000   0.004
  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   0.001   0.000   0.001
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208        0.009   0.060   3.514   3.583
--------------------------------------------------
tot          0.051   1.105   3.513   4.669

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    153.8098: real time    154.5858
    FORNL :  cpu time      0.7052: real time      0.7083
    STRESS:  cpu time      2.0935: real time      2.1025
    FORCOR:  cpu time      0.1945: real time      0.1952
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14384.56289-13266.22527-14432.02038   369.63741  -325.43862   945.56778
  Hartree  8859.11337  9823.40896  8762.09102   238.17285  -219.51017   742.62968
  E(xc)   -3266.91885 -3263.43524 -3265.78161    -0.91065    -0.31075     0.30157
  Local  -10315.86521-12373.34774-10131.98008  -598.35433   540.92476 -1684.62698
  n-local  -519.42280  -565.99362  -535.94424    13.12130     0.07714    -2.31821
  augment   648.54150   657.30610   646.56670    -6.03179     2.80340    -0.97908
  Kinetic 19666.68314 19670.16891 19659.33477   -11.64383    20.03906    -1.11759
  Fock    -3097.70076 -3098.88485 -3093.37920     2.48527    -3.96221     0.93459
  -------------------------------------------------------------------------------------
  Total     -12.91213   -19.78237     6.10737     6.47624    14.62260     0.39177
  in kB      -6.82588   -10.45777     3.22860     3.42360     7.73010     0.20711
  external pressure =       -4.69 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
 -----------------------------------------------------------------------------------------------
   0.653E+01 -.257E+02 0.333E+02   -.671E+01 0.251E+02 -.328E+02   0.152E+00 0.371E+00 -.417E+00
   -.361E+01 -.161E+01 0.328E+02   0.332E+01 0.206E+01 -.320E+02   0.229E+00 -.333E+00 -.613E+00
   -.617E+01 0.129E+02 0.445E+02   0.685E+01 -.129E+02 -.435E+02   -.353E+00 0.127E+00 -.737E+00
   -.335E+01 -.645E+01 0.370E+02   0.306E+01 0.615E+01 -.364E+02   0.232E+00 0.238E+00 -.503E+00
   0.526E+00 -.110E+02 0.366E+02   -.913E+00 0.106E+02 -.360E+02   0.273E+00 0.271E+00 -.479E+00
   0.250E+01 -.327E+01 0.289E+02   -.290E+01 0.296E+01 -.284E+02   0.295E+00 0.224E+00 -.367E+00
   0.899E+01 -.363E+01 0.351E+02   -.967E+01 0.324E+01 -.345E+02   0.439E+00 0.290E+00 -.494E+00
   0.518E+01 -.766E+01 0.340E+02   -.553E+01 0.742E+01 -.336E+02   0.255E+00 0.190E+00 -.370E+00
   0.229E+01 0.626E+01 -.336E+02   -.204E+01 -.576E+01 0.329E+02   -.190E+00 -.361E+00 0.487E+00
   -.329E+01 0.940E+01 -.354E+02   0.341E+01 -.908E+01 0.349E+02   -.108E+00 -.243E+00 0.450E+00
   -.505E+01 0.156E+02 -.368E+02   0.533E+01 -.158E+02 0.358E+02   -.207E+00 -.408E-02 0.709E+00
   -.367E+01 0.921E+01 -.337E+02   0.391E+01 -.890E+01 0.331E+02   -.185E+00 -.253E+00 0.479E+00
   -.631E+01 0.448E+01 -.289E+02   0.657E+01 -.417E+01 0.284E+02   -.197E+00 -.255E+00 0.370E+00
   -.131E+02 0.219E+02 -.720E+02   0.132E+02 -.212E+02 0.702E+02   -.521E-01 -.513E+00 0.122E+01
   0.336E+01 0.439E+01 -.442E+02   -.294E+01 -.410E+01 0.429E+02   -.331E+00 -.211E+00 0.104E+01
   0.483E+00 0.920E+01 -.370E+02   -.148E+00 -.888E+01 0.363E+02   -.246E+00 -.259E+00 0.481E+00
   -.170E+02 -.490E+01 -.673E+01   0.160E+02 0.475E+01 0.579E+01   0.110E+01 0.199E+00 0.977E+00
   -.147E+02 -.738E+01 -.567E+01   0.138E+02 0.659E+01 0.484E+01   0.956E+00 0.849E+00 0.848E+00
   -.340E+02 -.957E+01 -.828E+01   0.316E+02 0.864E+01 0.722E+01   0.498E+01 0.227E+00 0.174E+01
   -.112E+02 -.754E+01 -.191E+01   0.105E+02 0.676E+01 0.141E+01   0.532E+00 0.881E+00 0.509E+00
   -.124E+02 -.655E+01 -.677E+01   0.115E+02 0.589E+01 0.583E+01   0.870E+00 0.773E+00 0.923E+00
   -.131E+02 -.714E+01 -.561E+01   0.122E+02 0.631E+01 0.468E+01   0.940E+00 0.861E+00 0.961E+00
   -.900E+01 -.911E+01 -.407E+01   0.864E+01 0.818E+01 0.331E+01   0.325E+00 0.994E+00 0.640E+00
   0.133E+02 0.790E+01 0.518E+01   -.125E+02 -.720E+01 -.435E+01   -.868E+00 -.827E+00 -.861E+00
   0.111E+02 0.488E+01 0.513E+01   -.104E+02 -.415E+01 -.442E+01   -.748E+00 -.813E+00 -.711E+00
   0.151E+02 0.658E+01 0.965E+01   -.143E+02 -.504E+01 -.957E+01   -.865E+00 -.111E+01 -.535E+00
   0.145E+02 0.103E+02 0.665E+01   -.137E+02 -.930E+01 -.548E+01   -.918E+00 -.106E+01 -.108E+01
   0.148E+02 0.624E+01 0.486E+01   -.139E+02 -.568E+01 -.416E+01   -.970E+00 -.675E+00 -.693E+00
   0.158E+02 0.952E+00 0.146E+01   -.147E+02 -.332E+00 -.905E+00   -.106E+01 -.816E+00 -.687E+00
   0.134E+02 0.960E+01 0.733E+01   -.125E+02 -.890E+01 -.647E+01   -.991E+00 -.794E+00 -.789E+00
   0.136E+02 0.101E+02 0.312E+01   -.126E+02 -.934E+01 -.237E+01   -.105E+01 -.764E+00 -.765E+00
   -.224E+02 -.146E+02 -.204E+02   0.245E+02 0.147E+02 0.200E+02   -.209E+01 -.186E+00 0.449E+00
   -.186E+02 -.189E+02 -.265E+02   0.208E+02 0.191E+02 0.257E+02   -.210E+01 -.254E+00 0.779E+00
   -.280E+02 -.101E+02 -.153E+02   0.299E+02 0.107E+02 0.149E+02   -.184E+01 -.524E+00 0.482E+00
   -.215E+02 -.637E+01 -.251E+02   0.238E+02 0.665E+01 0.249E+02   -.216E+01 -.274E+00 0.500E+00
   -.195E+02 -.111E+02 -.213E+02   0.215E+02 0.112E+02 0.206E+02   -.196E+01 -.258E+00 0.748E+00
   -.210E+02 -.152E+02 -.192E+02   0.229E+02 0.155E+02 0.184E+02   -.196E+01 -.351E+00 0.716E+00
   -.157E+02 -.140E+02 -.172E+02   0.175E+02 0.143E+02 0.165E+02   -.198E+01 -.350E+00 0.619E+00
   -.193E+02 -.103E+02 -.200E+02   0.211E+02 0.106E+02 0.193E+02   -.196E+01 -.297E+00 0.701E+00
   0.262E+02 0.809E+01 0.186E+02   -.291E+02 -.796E+01 -.176E+02   0.267E+01 0.361E+00 -.709E+00
   0.214E+02 0.125E+02 0.215E+02   -.234E+02 -.127E+02 -.206E+02   0.194E+01 0.224E+00 -.913E+00
   0.205E+02 0.140E+02 0.215E+02   -.225E+02 -.145E+02 -.207E+02   0.199E+01 0.406E+00 -.796E+00
   0.159E+02 0.113E+02 0.204E+02   -.184E+02 -.118E+02 -.199E+02   0.253E+01 0.492E+00 -.581E+00
   -.304E+01 0.106E+02 0.264E+02   -.252E+01 -.122E+02 -.247E+02   0.412E+01 0.117E+01 -.143E+01
   0.218E+02 0.119E+02 0.204E+02   -.237E+02 -.122E+02 -.197E+02   0.189E+01 0.290E+00 -.684E+00
   0.213E+02 0.112E+02 0.220E+02   -.232E+02 -.114E+02 -.214E+02   0.194E+01 0.197E+00 -.645E+00
   0.481E+02 0.129E+02 0.220E+02   -.479E+02 -.133E+02 -.212E+02   -.385E+01 -.997E+00 -.417E+00
   -.966E+01 0.295E+01 -.263E+02   0.121E+02 -.319E+01 0.239E+02   -.239E+01 0.193E+00 0.243E+01
   0.848E+01 0.141E+01 -.424E+02   -.395E+01 -.186E+01 0.397E+02   -.410E+01 0.590E+00 0.274E+01
   -.144E+02 0.133E+02 -.318E+02   0.166E+02 -.130E+02 0.288E+02   -.206E+01 -.311E+00 0.290E+01
   -.113E+02 0.101E+02 -.318E+02   0.136E+02 -.995E+01 0.288E+02   -.216E+01 -.222E+00 0.295E+01
   -.889E+01 0.910E+01 -.286E+02   0.110E+02 -.889E+01 0.259E+02   -.214E+01 -.213E+00 0.269E+01
   -.145E+02 0.934E+01 -.337E+02   0.157E+02 -.929E+01 0.299E+02   -.146E+01 -.857E-01 0.354E+01
   -.602E+01 0.969E+01 -.310E+02   0.787E+01 -.962E+01 0.277E+02   -.196E+01 -.140E+00 0.315E+01
   -.841E+01 0.997E+01 -.279E+02   0.105E+02 -.966E+01 0.252E+02   -.215E+01 -.329E+00 0.267E+01
   0.117E+02 -.142E+02 0.297E+02   -.139E+02 0.141E+02 -.268E+02   0.225E+01 0.179E+00 -.282E+01
   0.707E+01 -.101E+02 0.265E+02   -.933E+01 0.982E+01 -.237E+02   0.227E+01 0.309E+00 -.277E+01
   0.924E+01 -.467E+01 0.297E+02   -.116E+02 0.352E+01 -.261E+02   0.228E+01 0.651E+00 -.315E+01
   0.856E+01 -.105E+02 0.319E+02   -.106E+02 0.102E+02 -.293E+02   0.214E+01 0.260E+00 -.259E+01
   0.398E+01 -.183E+02 0.300E+02   -.632E+01 0.173E+02 -.274E+02   0.223E+01 0.672E+00 -.265E+01
   0.120E+02 -.847E+01 0.289E+02   -.143E+02 0.823E+01 -.260E+02   0.225E+01 0.262E+00 -.292E+01
   0.932E+01 -.649E+01 0.318E+02   -.115E+02 0.634E+01 -.291E+02   0.213E+01 0.209E+00 -.265E+01
   0.119E+02 -.635E+01 0.308E+02   -.143E+02 0.633E+01 -.278E+02   0.234E+01 0.332E-01 -.301E+01
   0.354E+01 -.252E+02 0.717E+01   -.577E+01 0.240E+02 -.339E+01   0.258E+01 0.160E+01 -.310E+01
   -.299E+01 -.142E+02 -.186E+02   -.420E+00 0.125E+02 0.210E+02   0.343E+01 0.169E+01 -.235E+01
   -.408E+01 -.192E+02 -.141E+02   0.815E+00 0.169E+02 0.161E+02   0.328E+01 0.220E+01 -.197E+01
   -.477E+01 -.203E+02 -.160E+02   0.128E+01 0.180E+02 0.177E+02   0.347E+01 0.221E+01 -.170E+01
   -.705E+00 -.200E+02 -.117E+02   -.282E+01 0.180E+02 0.137E+02   0.337E+01 0.200E+01 -.200E+01
   0.897E+00 -.175E+02 -.144E+02   -.430E+01 0.154E+02 0.163E+02   0.330E+01 0.214E+01 -.201E+01
   0.287E+01 -.185E+02 -.128E+02   -.633E+01 0.161E+02 0.148E+02   0.335E+01 0.219E+01 -.202E+01
   0.108E+01 -.229E+02 -.138E+02   -.445E+01 0.206E+02 0.155E+02   0.329E+01 0.217E+01 -.184E+01
   0.135E+01 0.185E+02 0.134E+02   0.213E+01 -.164E+02 -.154E+02   -.339E+01 -.207E+01 0.199E+01
   -.749E+00 0.201E+02 0.134E+02   0.426E+01 -.177E+02 -.153E+02   -.345E+01 -.239E+01 0.184E+01
   0.107E+02 0.313E+02 0.220E+02   -.987E+01 -.298E+02 -.243E+02   -.330E+01 -.237E+01 0.163E+01
   -.317E-01 0.193E+02 0.134E+02   0.344E+01 -.174E+02 -.153E+02   -.334E+01 -.188E+01 0.194E+01
   0.767E+00 0.163E+02 0.159E+02   0.256E+01 -.144E+02 -.178E+02   -.333E+01 -.199E+01 0.199E+01
   0.389E+01 0.224E+02 0.104E+02   -.518E+00 -.202E+02 -.125E+02   -.333E+01 -.223E+01 0.197E+01
   -.268E+01 0.262E+02 0.196E+02   0.537E+01 -.236E+02 -.211E+02   -.291E+01 -.238E+01 0.163E+01
   0.196E+01 0.219E+02 0.142E+02   0.138E+01 -.195E+02 -.161E+02   -.330E+01 -.230E+01 0.195E+01
   0.695E+02 0.659E+02 -.191E+02   -.827E+02 -.784E+02 0.265E+02   0.107E+02 0.100E+02 -.601E+01
   0.667E+02 0.677E+02 -.180E+02   -.794E+02 -.804E+02 0.242E+02   0.102E+02 0.102E+02 -.497E+01
   0.653E+02 0.684E+02 -.166E+02   -.781E+02 -.810E+02 0.230E+02   0.103E+02 0.102E+02 -.516E+01
   0.638E+02 0.671E+02 -.180E+02   -.767E+02 -.803E+02 0.246E+02   0.103E+02 0.106E+02 -.527E+01
   -.283E+02 0.951E+02 -.348E+02   0.103E+02 -.107E+03 0.412E+02   0.165E+02 0.883E+01 -.494E+01
   0.629E+02 0.664E+02 -.181E+02   -.755E+02 -.791E+02 0.247E+02   0.101E+02 0.102E+02 -.529E+01
   0.657E+02 0.652E+02 -.174E+02   -.785E+02 -.779E+02 0.237E+02   0.102E+02 0.103E+02 -.512E+01
   0.577E+02 0.520E+02 -.112E+02   -.683E+02 -.660E+02 0.180E+02   0.950E+01 0.129E+02 -.630E+01
   -.663E+02 -.652E+02 0.133E+02   0.793E+02 0.775E+02 -.194E+02   -.104E+02 -.988E+01 0.491E+01
   -.614E+02 -.771E+02 0.891E+01   0.744E+02 0.889E+02 -.153E+02   -.105E+02 -.949E+01 0.513E+01
   -.727E+02 -.621E+02 0.199E+02   0.858E+02 0.743E+02 -.259E+02   -.105E+02 -.985E+01 0.480E+01
   -.688E+02 -.539E+02 0.757E+01   0.818E+02 0.666E+02 -.135E+02   -.105E+02 -.102E+02 0.477E+01
   -.646E+02 -.639E+02 0.164E+02   0.773E+02 0.764E+02 -.229E+02   -.101E+02 -.100E+02 0.523E+01
   -.665E+02 -.749E+02 0.221E+02   0.790E+02 0.883E+02 -.289E+02   -.994E+01 -.107E+02 0.551E+01
   -.597E+02 -.743E+02 0.265E+02   0.722E+02 0.879E+02 -.338E+02   -.989E+01 -.111E+02 0.592E+01
   -.634E+02 -.628E+02 0.197E+02   0.762E+02 0.752E+02 -.263E+02   -.102E+02 -.999E+01 0.526E+01
   -.291E+02 -.618E+02 -.838E+02   0.355E+02 0.697E+02 0.101E+03   -.515E+01 -.622E+01 -.136E+02
   -.120E+02 -.542E+02 -.115E+03   0.163E+02 0.630E+02 0.133E+03   -.350E+01 -.717E+01 -.141E+02
   -.419E+02 -.454E+02 -.901E+02   0.496E+02 0.528E+02 0.106E+03   -.619E+01 -.585E+01 -.126E+02
   -.359E+02 -.480E+02 -.933E+02   0.431E+02 0.557E+02 0.109E+03   -.577E+01 -.619E+01 -.124E+02
   -.326E+02 -.505E+02 -.901E+02   0.397E+02 0.582E+02 0.106E+03   -.567E+01 -.618E+01 -.126E+02
   -.331E+02 -.441E+02 -.932E+02   0.402E+02 0.515E+02 0.109E+03   -.565E+01 -.596E+01 -.124E+02
   -.255E+02 -.448E+02 -.901E+02   0.324E+02 0.519E+02 0.106E+03   -.555E+01 -.563E+01 -.126E+02
   -.309E+02 -.501E+02 -.900E+02   0.380E+02 0.577E+02 0.105E+03   -.571E+01 -.610E+01 -.124E+02
   0.349E+02 0.451E+02 0.920E+02   -.419E+02 -.527E+02 -.108E+03   0.562E+01 0.610E+01 0.125E+02
   0.293E+02 0.484E+02 0.861E+02   -.365E+02 -.566E+02 -.102E+03   0.576E+01 0.656E+01 0.123E+02
   0.364E+02 0.621E+02 0.908E+02   -.439E+02 -.708E+02 -.106E+03   0.623E+01 0.747E+01 0.121E+02
   0.352E+02 0.485E+02 0.923E+02   -.429E+02 -.560E+02 -.108E+03   0.618E+01 0.598E+01 0.126E+02
   0.281E+02 0.408E+02 0.948E+02   -.352E+02 -.487E+02 -.110E+03   0.566E+01 0.644E+01 0.123E+02
   0.395E+02 0.502E+02 0.839E+02   -.471E+02 -.580E+02 -.993E+02   0.610E+01 0.622E+01 0.124E+02
   0.310E+02 0.558E+02 0.988E+02   -.383E+02 -.632E+02 -.114E+03   0.591E+01 0.593E+01 0.125E+02
   0.332E+02 0.522E+02 0.922E+02   -.400E+02 -.598E+02 -.108E+03   0.551E+01 0.608E+01 0.127E+02
   -.108E+03 -.649E+01 0.798E+01   0.125E+03 0.782E+01 -.104E+02   -.140E+02 -.106E+01 0.184E+01
   -.587E+02 -.169E+01 -.940E+02   0.816E+02 0.130E+00 0.892E+02   -.195E+02 0.982E+00 0.541E+01
   -.117E+03 -.283E+01 0.141E+02   0.134E+03 0.528E+01 -.165E+02   -.137E+02 -.198E+01 0.194E+01
   -.105E+03 -.218E+01 0.749E+01   0.123E+03 0.394E+01 -.104E+02   -.138E+02 -.140E+01 0.225E+01
   -.102E+03 -.151E+01 0.846E+01   0.119E+03 0.281E+01 -.113E+02   -.137E+02 -.104E+01 0.224E+01
   -.105E+03 -.198E+01 0.107E+02   0.122E+03 0.344E+01 -.135E+02   -.139E+02 -.117E+01 0.212E+01
   -.968E+02 -.107E+01 0.112E+02   0.114E+03 0.223E+01 -.143E+02   -.140E+02 -.916E+00 0.253E+01
   -.102E+03 -.246E+01 0.107E+02   0.119E+03 0.398E+01 -.136E+02   -.136E+02 -.122E+01 0.230E+01
   0.104E+03 -.220E+01 -.826E+01   -.121E+03 0.709E+00 0.111E+02   0.136E+02 0.119E+01 -.228E+01
   0.102E+03 0.367E+01 -.127E+02   -.119E+03 -.531E+01 0.158E+02   0.136E+02 0.134E+01 -.240E+01
   0.106E+03 0.792E+01 -.107E+02   -.123E+03 -.961E+01 0.140E+02   0.137E+02 0.141E+01 -.273E+01
   0.104E+03 0.119E+01 -.430E+01   -.121E+03 -.265E+01 0.717E+01   0.132E+02 0.115E+01 -.213E+01
   0.983E+02 -.154E+02 -.120E+02   -.116E+03 0.134E+02 0.143E+02   0.140E+02 0.174E+01 -.180E+01
   0.106E+03 0.232E+01 -.844E+01   -.123E+03 -.362E+01 0.113E+02   0.137E+02 0.104E+01 -.226E+01
   0.101E+03 0.897E+01 -.751E+01   -.118E+03 -.103E+02 0.102E+02   0.138E+02 0.102E+01 -.208E+01
   0.104E+03 0.869E+01 -.514E+01   -.121E+03 -.985E+01 0.809E+01   0.140E+02 0.924E+00 -.233E+01
   -.719E+02 -.297E+02 -.266E+02   0.799E+02 0.351E+02 0.339E+02   -.637E+01 -.444E+01 -.604E+01
   -.641E+02 -.198E+02 -.565E+02   0.716E+02 0.253E+02 0.635E+02   -.596E+01 -.447E+01 -.567E+01
   -.663E+02 -.268E+02 -.502E+02   0.738E+02 0.309E+02 0.580E+02   -.601E+01 -.335E+01 -.622E+01
   -.653E+02 -.300E+02 -.567E+02   0.733E+02 0.344E+02 0.644E+02   -.643E+01 -.356E+01 -.615E+01
   -.586E+02 -.249E+02 -.460E+02   0.656E+02 0.292E+02 0.539E+02   -.551E+01 -.344E+01 -.643E+01
   -.619E+02 -.193E+02 -.506E+02   0.694E+02 0.235E+02 0.590E+02   -.602E+01 -.337E+01 -.673E+01
   -.596E+02 -.199E+02 -.502E+02   0.669E+02 0.237E+02 0.583E+02   -.583E+01 -.311E+01 -.645E+01
   -.629E+02 -.283E+02 -.502E+02   0.704E+02 0.322E+02 0.585E+02   -.598E+01 -.316E+01 -.663E+01
   0.630E+02 0.249E+02 0.499E+02   -.705E+02 -.292E+02 -.579E+02   0.596E+01 0.354E+01 0.646E+01
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   -.122E+02 -.119E+02 0.156E+03   0.172E+02 0.126E+02 -.180E+03   -.395E+01 -.517E+00 0.197E+02
   -.275E+02 -.198E+02 0.160E+03   0.317E+02 0.199E+02 -.184E+03   -.319E+01 0.178E+00 0.195E+02
   -.567E+01 -.932E+01 0.149E+03   0.101E+02 0.101E+02 -.173E+03   -.354E+01 -.646E+00 0.194E+02
   -.974E+01 -.104E+02 0.156E+03   0.146E+02 0.113E+02 -.180E+03   -.387E+01 -.730E+00 0.193E+02
   0.100E+02 -.439E+01 0.149E+03   -.777E+01 0.596E+01 -.173E+03   -.181E+01 -.125E+01 0.197E+02
   -.112E+03 0.424E+02 -.544E+01   0.132E+03 -.489E+02 0.893E+01   -.161E+02 0.531E+01 -.278E+01
   -.120E+03 0.365E+02 -.701E+01   0.141E+03 -.436E+02 0.977E+01   -.166E+02 0.576E+01 -.219E+01
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   0.109E+03 -.426E+02 0.264E+01   -.129E+03 0.490E+02 -.585E+01   0.161E+02 -.511E+01 0.256E+01
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   -.729E+02 -.450E+02 0.780E+02   0.862E+02 0.517E+02 -.912E+02   -.106E+02 -.538E+01 0.106E+02
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   0.760E+02 0.453E+02 -.750E+02   -.896E+02 -.518E+02 0.885E+02   0.109E+02 0.524E+01 -.108E+02
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   0.714E+02 0.521E+02 -.782E+02   -.854E+02 -.590E+02 0.915E+02   0.112E+02 0.551E+01 -.107E+02
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   -.250E+02 -.253E+02 -.116E+02   0.292E+02 0.286E+02 0.136E+02   -.199E+01 -.727E+00 -.203E+00
 -----------------------------------------------------------------------------------------------
   0.187E+01 0.264E+01 0.630E+01   0.192E-12 -.661E-12 0.101E-11   -.182E+01 -.269E+01 -.557E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60718      2.63878      4.98911         0.021878     -0.074604     -0.016635
      1.58671     -0.96403     11.91378         0.020418     -0.006546     -0.050171
      1.80578     10.14440      5.02416         0.180097      0.128972      0.046847
     -0.19240      6.47895     11.88788         0.016645      0.020584     -0.028184
     10.90964      2.61963      4.99969        -0.016070     -0.002021     -0.023928
      8.92736     -1.04110     11.88922         0.001385      0.000843     -0.057292
      9.10226     10.12419      5.01936        -0.084522      0.001710     -0.011003
      7.12278      6.48872     11.86515        -0.002248      0.022681     -0.059522
     -0.04360      1.27203      1.85835        -0.004773      0.012844      0.038293
     -2.02882     -2.42003      8.75657        -0.026318     -0.008445      0.046037
     -1.85477      8.75903      1.86619         0.005957     -0.132927     -0.039230
     -3.83020      5.12713      8.74293        -0.016536     -0.034188      0.032521
      7.27741      1.25477      1.88863        -0.017621     -0.028027      0.071546
      5.31562     -2.37780      8.72231         0.021941      0.027218     -0.117765
      5.49782      8.77551      1.80169        -0.017007     -0.000615      0.059428
      3.49042      5.12365      8.74801         0.001137     -0.029885      0.023954
      1.86224     -5.27060     12.34844        -0.007920      0.031766     -0.004000
      2.04435      5.94671      5.45198         0.029223     -0.010200     -0.017283
     -0.05331      2.30208     12.30277         2.308380     -0.728065      0.593289
     11.18272     -1.58473      5.46020        -0.210231      0.031313      0.002180
      9.18257     -5.23961     12.33033        -0.043414      0.050092     -0.053661
      9.36952      5.94075      5.45785        -0.074010     -0.040987     -0.012093
      7.39366      2.27196     12.32897        -0.045677     -0.019544     -0.139671
     -0.30471      5.45180      1.42483         0.032084     -0.066314      0.004702
     -2.29314      1.81099      8.29427        -0.025589     -0.026132      0.020371
     -2.12075     12.96570      1.40644         0.001066      0.507759     -0.437707
     -4.10073      9.29720      8.30991        -0.049969     -0.009494      0.137557
      7.01843      5.46285      1.42733         0.004469     -0.054896      0.029651
      5.04572      1.78530      8.30209         0.050389     -0.131567     -0.102080
      5.22094     12.96424      1.42979         0.007279     -0.034594      0.094408
      3.22395      9.33583      8.30759         0.050576      0.061371      0.010821
      3.82394      5.39687      1.15519        -0.011266     -0.069400     -0.016488
      1.84503      1.72908      8.05009         0.061588     -0.071938     -0.050285
      2.02586     12.89905      1.14774         0.036750      0.112203      0.043369
      0.02637      9.28501      8.04667         0.145556      0.004963      0.238601
     11.15689      5.37930      1.17389        -0.065269     -0.090901     -0.034739
      9.18530      1.74924      8.06043        -0.113441     -0.130146     -0.078296
      9.36009     12.91019      1.16529        -0.230245      0.012176     -0.034835
      7.36153      9.24369      8.06118        -0.125420     -0.008659     -0.003765
     -0.29565     -1.51232      5.71073        -0.178822      0.494713      0.375177
     -2.27737     -5.16863     12.56598         0.039006      0.051379     -0.001525
     -2.09051      6.00931      5.70593         0.030052     -0.114302      0.037024
     -4.09076      2.34117     12.58653         0.072904      0.001239     -0.084158
      7.10592     -1.50328      5.72775        -1.371740     -0.399384      0.261355
      5.04810     -5.17868     12.59894         0.029179      0.044557     -0.002859
      5.23110      5.99976      5.71496         0.045265      0.022949     -0.020873
      3.34562      2.34633     12.59116        -3.675439     -1.410730      0.422868
      3.76840      2.41195      1.04607         0.024480     -0.047674      0.030013
      1.76572     -1.27851      8.01252         0.379042      0.148256      0.003128
      1.94138      9.93114      1.06781         0.061291     -0.015473     -0.076319
     -0.00669      6.29333      7.93536         0.031713     -0.039661     -0.021948
     11.11077      2.39422      1.06743        -0.047587     -0.009909     -0.052632
      9.18066     -1.23604      7.96744        -0.320708     -0.032533     -0.209769
      9.36132      9.92766      1.08368        -0.139464     -0.077670     -0.117088
      7.31698      6.26207      7.94691        -0.070406     -0.017014     -0.044222
     -0.23589      1.47319      5.81549         0.107886      0.072610      0.120320
     -2.23278     -2.18487     12.68459         0.046375     -0.002417      0.019547
     -2.05247      8.99541      5.81410        -0.015912     -0.492389      0.463684
     -4.02740      5.31948     12.68368         0.152810      0.018415     -0.046999
      7.09565      1.47357      5.82070        -0.067942     -0.310881      0.006272
      5.09847     -2.18871     12.70015        -0.004865      0.019201     -0.010006
      5.27277      8.98823      5.82368        -0.023338      0.061752      0.027775
      3.28999      5.33375     12.69506        -0.041325      0.000605      0.010779
      3.63601     -0.20268      2.68138         0.401261      0.421309      0.632220
      1.61323     -3.87199      9.64622         0.060670      0.084610     -0.005959
      1.83298      7.31492      2.72442         0.067164     -0.080044     -0.033390
     -0.14014      3.67352      9.58938         0.033976     -0.074945     -0.072229
     10.96181     -0.21410      2.73246        -0.104611     -0.000763     -0.004484
      8.98633     -3.85532      9.61631        -0.059604      0.040960     -0.111025
      9.17138      7.31024      2.73508        -0.054247     -0.113889     -0.057519
      7.17517      3.65252      9.61431        -0.021768     -0.083827     -0.127559
     -0.09675      4.08424      4.14944         0.037833     -0.001332      0.065382
     -2.12827      0.41451     11.00226         0.010883      0.006739      0.007427
     -1.96907     11.59436      4.11887        -2.507472     -0.868789     -0.613918
     -3.88414      7.92830     11.02480         0.017428      0.064807      0.056936
      7.22901      4.08454      4.15103        -0.050827     -0.088129      0.098819
      5.29509      0.40817     11.01384        -0.009163     -0.013142     -0.081386
      5.45770     11.59151      4.14984        -0.274102      0.235298      0.178275
      3.43822      7.94372     11.02645        -0.012642      0.059517      0.023707
     -1.81143     -1.94823      5.86183         0.015509     -0.189661      0.006943
     -3.79775     -5.61373     12.69734        -0.156433     -0.156104      0.069858
     -3.61275      5.57013      5.83878        -0.121570     -0.086748      0.053824
     -5.60387      1.89585     12.71931        -0.159892     -0.121804      0.107184
      5.60207     -1.96502      5.91781         2.468963     -0.664417      0.381163
      3.53088     -5.63635     12.73499        -0.159885     -0.142422      0.049346
      3.70805      5.55906      5.84230        -0.182095     -0.117776      0.056650
      1.74188      1.72239     12.80435         1.201748      2.045702     -1.074357
      5.34906      5.82649      1.04218         0.159134      0.145771     -0.054182
      3.37387      2.14427      7.92673         0.109401      0.169267     -0.023879
      3.55283     13.32107      1.03739         0.140961      0.090239     -0.090848
      1.55382      9.71544      7.92993         0.050395      0.069401     -0.067430
     12.67831      5.82184      1.04152         0.169961      0.164714     -0.044596
     10.69876      2.21378      7.91068         0.208793      0.171165     -0.044610
     10.87394     13.37086      1.00976         0.298001      0.050937      0.022429
      8.88538      9.67170      7.92147         0.227296      0.131618     -0.088997
      3.86948      1.36093      2.26872         0.050023      0.201463     -0.062123
      1.79244     -2.29041      9.26861        -0.069442     -0.012507      0.297102
      2.08688      8.87387      2.28185         0.055360      0.103842      0.165075
      0.11881      5.23242      9.15541         0.076159      0.108509      0.157437
     11.22784      1.34276      2.29345         0.106296      0.085697      0.166112
      9.27930     -2.29939      9.18557         0.127590      0.031085      0.247124
      9.45937      8.86668      2.30075         0.125111      0.133847      0.186018
      7.43728      5.20892      9.17123         0.096166      0.100317      0.182315
     -0.35567      2.52690      4.59250        -0.103803     -0.075156     -0.188816
     -2.37173     -1.13943     11.45410        -0.081477     -0.082682     -0.158242
     -2.19878     10.04030      4.58303         0.159886      0.493139     -0.271200
     -4.16282      6.37417     11.46476        -0.109357     -0.102674     -0.143393
      6.97445      2.52722      4.59627        -0.066247      0.046337     -0.226565
      4.99568     -1.13446     11.47357        -0.086193     -0.084432     -0.116868
      5.17107     10.04210      4.59928        -0.049087     -0.165503     -0.167747
      3.17945      6.38287     11.46565        -0.074333     -0.093668     -0.162820
      5.03008      2.30839      0.10313         0.232130      0.025497     -0.096465
      3.08974     -1.44214      7.16127        -1.197935     -0.358193      1.908044
      3.16693      9.88037      0.07170         0.179195      0.026364     -0.042705
      1.24348      6.21782      6.97039         0.188691      0.034970     -0.064453
     12.36030      2.30924      0.10118         0.228025      0.020774     -0.055105
     10.42549     -1.32346      6.99951         0.349535      0.015512     -0.091339
     10.60056      9.83343      0.10970         0.250454      0.045431      0.006703
      8.56617      6.18982      6.97977         0.245547      0.031946     -0.065007
     -1.48542      1.55352      6.77964        -0.214630     -0.036164      0.042154
     -3.47450     -2.10871     13.66073        -0.224921     -0.007799      0.073680
     -3.29624      9.06281      6.78755        -0.116343      0.046759     -0.097197
     -5.26748      5.39886     13.65958        -0.305019     -0.062224      0.222230
      5.83633      1.54327      6.77408        -0.204486      0.113062      0.112593
      3.85237     -2.09700     13.66681        -0.218503     -0.012194      0.067829
      4.01457      9.07465      6.77961        -0.213543     -0.060255      0.056253
      2.04210      5.42132     13.65837        -0.199294     -0.024836      0.043365
      4.84591     -1.07094      2.04913         0.109404     -0.098560     -0.131885
      2.83734     -4.71126      8.97739         0.074538     -0.008218      0.020810
      3.04084      6.43273      2.09459         0.079439      0.073303      0.085215
      1.07509      2.78842      8.97759         0.060847      0.087005      0.110043
     12.17194     -1.09869      2.10623         0.188286     -0.009352      0.046629
     10.19610     -4.75309      9.00872         0.144896      0.008212      0.090803
     10.37732      6.41437      2.11759         0.105028      0.071947      0.108990
      8.39682      2.77244      9.00801         0.092961      0.083714      0.146760
     -1.31072      4.97082      4.76565        -0.129419      0.010525     -0.071196
     -3.32555      1.29936     11.64237        -0.115494     -0.021617     -0.049462
     -3.16949     12.48221      4.73727         0.480861     -0.403220     -0.317672
     -5.09189      8.82976     11.63198        -0.089941     -0.065931     -0.099552
      6.01279      4.96417      4.77347        -0.098255     -0.007702     -0.082480
      4.12489      1.34956     11.62549        -0.096661     -0.004398     -0.055438
      4.26904     12.50378      4.76885         0.362656     -0.225868     -0.353689
      2.22922      8.82523     11.65531        -0.092017     -0.057298     -0.081284
      3.78676     -0.22559      4.27123        -0.638525      1.624098     -2.323074
      1.73313     -3.95566     11.22895        -0.002237      0.120720      0.229973
      1.93301      7.26314      4.31536        -0.022834      0.163819      0.226934
     -0.05827      3.62322     11.18494         0.010948      0.140060      0.252369
     11.05454     -0.26919      4.32379         0.048908      0.149048      0.217116
      9.05816     -3.91258     11.20873         0.010635      0.123235      0.291872
      9.25387      7.26123      4.32736         0.031595      0.191374      0.235849
      7.25254      3.59832     11.20699         0.002648      0.155442      0.310052
     -0.18467      4.13203      2.55747        -0.009267     -0.128047     -0.236220
     -2.21595      0.47658      9.41315         0.001384     -0.149957     -0.222953
     -2.04904     11.63360      2.52846         0.503183     -0.119267      0.367309
     -3.96925      7.97013      9.43240         0.006072     -0.141364     -0.272719
      7.13553      4.14021      2.56008         0.006435     -0.110153     -0.267844
      5.19744      0.45891      9.42392        -0.003973     -0.121827     -0.144313
      5.36269     11.64256      2.55770         0.030443     -0.169925     -0.345194
      3.34208      8.00901      9.43552        -0.011200     -0.167350     -0.220582
      3.66689      3.88398      1.71034        -0.061427      0.026520      0.285044
      1.66756      0.22285      8.61498        -0.135814      0.025941      0.335916
      1.84456     11.40170      1.73836        -0.145399     -0.062239      0.339967
     -0.12063      7.76713      8.59918        -0.092719      0.002063      0.258191
     11.01523      3.86693      1.73513        -0.047557      0.006149      0.300511
      9.07822      0.23796      8.63033         0.007002      0.058627      0.349600
      9.25653     11.40129      1.74340         0.025013     -0.010258      0.350685
      7.21192      7.73146      8.62047        -0.046265     -0.017273      0.309306
     -0.13671     -0.00144      5.15266         0.046506     -0.152872     -0.339229
     -2.13267     -3.65495     12.01106         0.057819      0.010277     -0.292352
     -1.94083      7.52221      5.14844         0.058572      0.217146     -0.346319
     -3.93412      3.84702     12.01585         0.043104      0.024759     -0.266203
      7.22243      0.00530      5.15195         0.258927      0.358581     -0.378662
      5.18603     -3.66593     12.04070         0.052746      0.000704     -0.283214
      5.37480      7.51317      5.16301         0.060353      0.005507     -0.303439
      3.37733      3.85630     12.02853         0.027727      0.025676     -0.280594
      1.30853      4.54669      4.73003         0.210399     -0.033788      0.038598
     -0.72818      0.89580     11.57196         0.234389     -0.054144      0.050607
     -0.56801     12.07696      4.69552        -0.724112     -2.922811     -1.577180
     -2.47599      8.36928     11.61645         0.221378     -0.083365      0.028566
      8.63635      4.54464      4.72783         0.289302     -0.005330      0.048798
      6.70436      0.85402     11.59601         0.294096     -0.027197      0.103907
      6.86768     12.04209      4.73130         0.387352     -0.078821      0.037809
      4.84761      8.39812     11.60316         0.250791     -0.072554      0.052254
      2.22195     -0.68100      2.14283        -0.437844     -0.224629     -0.105904
      0.21444     -4.34951      9.06286        -0.262507      0.019142     -0.089009
      0.42382      6.85253      2.15276        -0.269490      0.090554     -0.035295
     -1.54658      3.20209      9.02311        -0.243023      0.067736     -0.040540
      9.55283     -0.67077      2.15536        -0.194845      0.065819     -0.060637
      7.58137     -4.30652      9.02469        -0.223698      0.015654     -0.017299
      7.76283      6.86051      2.15197        -0.212526      0.093948     -0.032448
      5.77282      3.18843      9.02804        -0.224561      0.105897      0.005717
      1.16417      1.76647      6.57723         0.080853      0.074498     -0.163153
     -0.83332     -1.87293     13.44120         0.136166      0.078818     -0.148393
     -0.65405      9.31305      6.57049         0.028393      0.186648     -0.372176
     -2.61779      5.60885     13.42976         0.091386      0.029786     -0.183500
      8.48380      1.77691      6.59840         0.235707      0.142101     -0.078218
      6.49771     -1.89616     13.46415         0.180387      0.074617     -0.110774
      6.66500      9.28139      6.59750         0.190694      0.065789     -0.135073
      4.68871      5.61465     13.45996         0.220966      0.067527     -0.091044
      2.37579      2.10958      0.27798        -0.186138     -0.075476      0.123047
      0.41729     -1.56494      7.16505        -0.246753     -0.187743     -0.031221
      0.54840      9.61873      0.30613        -0.189270     -0.072728      0.182285
     -1.40148      5.97860      7.17455        -0.178960     -0.038985      0.114334
      9.71220      2.09552      0.30715        -0.129605     -0.067162      0.149444
      7.79959     -1.52417      7.18909         0.288880      0.001938      0.414361
      7.97714      9.64160      0.30187        -0.098561     -0.055024      0.209619
      5.91931      5.96099      7.18451        -0.140881     -0.065215      0.151226
      3.84417     -1.55741      5.49613         1.859354      2.556175      1.724652
 -----------------------------------------------------------------------------------
    total drift:                                0.049601      0.028472     -0.171063


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2091.11517424 eV

  energy  without entropy=    -2091.11517424  energy(sigma->0) =    -2091.11517424



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


    POTLOK:  cpu time      2.9357: real time      2.9467


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




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


    WAVPRE:  cpu time     10.4855: real time     11.6479
    FEWALD:  cpu time      0.0123: real time      0.0123
    ORTHCH:  cpu time      0.6737: real time      0.6792
    POTLOK:  cpu time      2.9170: real time      2.9287
    EDDIAG:  cpu time     82.9468: real time     83.4281
    CHARGE:  cpu time      0.2336: real time      0.2347
 writing wavefunctions
     LOOP+:  cpu time  12075.4614: real time  12164.8008


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




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


    POTLOK:  cpu time      0.2283: real time      0.2297
    SETDIJ:  cpu time      2.6872: real time      2.6984
    TRIAL :  cpu time     87.2166: real time     87.6978
    CORREC:  cpu time     89.1646: real time     89.5997
    CHARGE:  cpu time      0.2329: real time      0.2338
    --------------------------------------------
      LOOP:  cpu time    179.5436: real time    180.4735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1032782E+03  (-0.7297558E+02)
 number of electron    1124.9999999 magnetization       5.0000006
 augmentation part      142.3005123 magnetization       3.4459040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42274.55473586
  -Hartree energ DENC   =    -27255.86067344
  -exchange      EXHF   =      4802.62466814
  -V(xc)+E(xc)   XCENC  =      1967.32382192
  PAW double counting   =    328426.50185365  -327540.05066726
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10728.59897857
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -1987.83699232 eV

  energy without entropy =    -1987.83699232  energy(sigma->0) =    -1987.83699232
  exchange ACFDT corr.  =        -0.00379477  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2277: real time      0.2289
    SETDIJ:  cpu time      2.6935: real time      2.7032
    TRIAL :  cpu time     87.1804: real time     87.6636
    CORREC:  cpu time     89.1903: real time     89.6122
    CHARGE:  cpu time      0.2352: real time      0.2362
    --------------------------------------------
      LOOP:  cpu time    179.5391: real time    180.4688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7301060E+02  (-0.5020935E+01)
 number of electron    1125.0000001 magnetization       5.0000006
 augmentation part      141.0325461 magnetization       3.1711331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42274.55473586
  -Hartree energ DENC   =    -27193.75748630
  -exchange      EXHF   =      4804.39263897
  -V(xc)+E(xc)   XCENC  =      1968.62976057
  PAW double counting   =    325318.78961539  -324453.76074542
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10845.36436340
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2060.84759696 eV

  energy without entropy =    -2060.84759696  energy(sigma->0) =    -2060.84759696
  exchange ACFDT corr.  =        -0.11514586  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2279: real time      0.2289
    SETDIJ:  cpu time      2.7139: real time      2.7232
    TRIAL :  cpu time     87.3004: real time     87.7155
    CORREC:  cpu time     89.2834: real time     89.7067
    CHARGE:  cpu time      0.2357: real time      0.2366
    --------------------------------------------
      LOOP:  cpu time    179.7623: real time    180.6240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3461160E+03  (-0.1767654E+03)
 number of electron    1125.0000002 magnetization       5.0000005
 augmentation part      139.7814812 magnetization       2.8025276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42274.55473586
  -Hartree energ DENC   =    -27063.40783814
  -exchange      EXHF   =      4765.38524038
  -V(xc)+E(xc)   XCENC  =      1961.26961400
  PAW double counting   =    335535.51917218  -334672.90605753
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10580.81470287
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -1714.73158874 eV

  energy without entropy =    -1714.73158874  energy(sigma->0) =    -1714.73158874
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2286: real time      0.2297
    SETDIJ:  cpu time      2.7161: real time      2.7252
    TRIAL :  cpu time     87.3124: real time     87.7192
    CORREC:  cpu time     89.2579: real time     89.6485
    CHARGE:  cpu time      0.2483: real time      0.2492
    --------------------------------------------
      LOOP:  cpu time    179.7644: real time    180.5847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1019534E+03  (-0.9858955E+02)
 number of electron    1124.9999996 magnetization       5.0000001
 augmentation part      139.3648929 magnetization       2.1129905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42274.55473586
  -Hartree energ DENC   =    -26764.93311232
  -exchange      EXHF   =      4740.98338538
  -V(xc)+E(xc)   XCENC  =      1952.36892038
  PAW double counting   =    327847.78617494  -326963.80626038
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10969.30707017
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -1816.68497895 eV

  energy without entropy =    -1816.68497895  energy(sigma->0) =    -1816.68497895
  exchange ACFDT corr.  =        -4.03729976  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2283: real time      0.2292
    SETDIJ:  cpu time      2.7318: real time      2.7405
    TRIAL :  cpu time     87.3153: real time     87.7239
    CORREC:  cpu time     89.8514: real time     90.3783
    CHARGE:  cpu time      0.2352: real time      0.2363
    --------------------------------------------
      LOOP:  cpu time    180.3739: real time    181.3324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4704661E+03  (-0.2999190E+03)
 number of electron    1125.0000003 magnetization       5.0000001
 augmentation part      135.7594352 magnetization       2.3533874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42274.55473586
  -Hartree energ DENC   =    -26501.08708383
  -exchange      EXHF   =      4652.35416366
  -V(xc)+E(xc)   XCENC  =      1934.94281601
  PAW double counting   =    350073.04704128  -349220.72228626
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10624.97654803
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -1346.21891394 eV

  energy without entropy =    -1346.21891394  energy(sigma->0) =    -1346.21891394
  exchange ACFDT corr.  =        -1.69739643  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2294: real time      0.2304
    SETDIJ:  cpu time      2.7331: real time      2.7419
    TRIAL :  cpu time     87.3249: real time     87.7378
    CORREC:  cpu time     89.3353: real time     89.7581
    CHARGE:  cpu time      0.2338: real time      0.2350
    --------------------------------------------
      LOOP:  cpu time    179.8577: real time    180.7263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2214938E+03  (-0.3582768E+03)
 number of electron    1124.9999992 magnetization       4.9999999
 augmentation part      130.2227076 magnetization       1.1320738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42274.55473586
  -Hartree energ DENC   =    -25654.99762989
  -exchange      EXHF   =      4575.23733948
  -V(xc)+E(xc)   XCENC  =      1911.57185305
  PAW double counting   =    334749.63752267  -333863.36103133
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11183.03611571
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -1124.72507849 eV

  energy without entropy =    -1124.72507849  energy(sigma->0) =    -1124.72507849
  exchange ACFDT corr.  =       -16.16057536  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2283: real time      0.2296
    SETDIJ:  cpu time      2.7479: real time      2.7585
 -----------------------------------------------------------------------------
|                                                                             |
|     EEEEEEE  RRRRRR   RRRRRR   OOOOOOO  RRRRRR      ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     EEEEE    RRRRRR   RRRRRR   O     O  RRRRRR       #       #       #      |
|     E        R   R    R   R    O     O  R   R                               |
|     E        R    R   R    R   O     O  R    R      ###     ###     ###     |
|     EEEEEEE  R     R  R     R  OOOOOOO  R     R     ###     ###     ###     |
|                                                                             |
|     Orbital orthonormalization failed in the inversion of matrix            |
|     LAPACK: Routine ZPOTRF failed! kpoint: 1 spin: 2                        |
|                                                                             |
|     Possible solutions for this issue are:                                  |
|     - Please check whether the atoms are too close to each other.           |
|     - Decreasing POTIM might help during relaxations or MDs.                |
|     - Deleting CHGCAR or WAVECAR if incompatible with the structure.        |
|     - Try calculating without symmetrizing (ISYM = 0 or ISYM = -1).         |
|     - As last resort: using a different PAW for some of the atoms.          |
|                                                                             |
|       ---->  I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----       |
|                                                                             |
 -----------------------------------------------------------------------------

