 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.09.19  17:51:58
 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 0 1 1 1 1 1 203*0
   FERDO = 559*1 1 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      9.2010: real time     18.2637
 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      0.2265: real time      0.2280
    SETDIJ:  cpu time      2.6903: real time      2.7041
    TRIAL :  cpu time     87.3945: real time     88.0000
    CORREC:  cpu time     89.3633: real time     89.9195
    CHARGE:  cpu time      0.2466: real time      0.2478
    --------------------------------------------
      LOOP:  cpu time    179.9397: real time    181.1182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1870027E+04  (-0.1645108E+03)
 number of electron    1124.9999996 magnetization       3.0000005
 augmentation part      140.8800727 magnetization       2.5073834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27141.65445826
  -exchange      EXHF   =      4796.58256476
  -V(xc)+E(xc)   XCENC  =      1965.09090265
  PAW double counting   =    322240.39743823  -321364.49530418
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10898.57956527
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -1870.02702451 eV

  energy without entropy =    -1870.02702451  energy(sigma->0) =    -1870.02702451
  exchange ACFDT corr.  =        -0.31172187  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2283: real time      0.2294
    SETDIJ:  cpu time      2.6973: real time      2.7067
    TRIAL :  cpu time     87.3750: real time     87.8133
    CORREC:  cpu time     89.4946: real time     89.9940
    CHARGE:  cpu time      0.2378: real time      0.2389
    --------------------------------------------
      LOOP:  cpu time    180.0445: real time    180.9967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1573034E+03  (-0.3169208E+02)
 number of electron    1124.9999992 magnetization       3.0000006
 augmentation part      141.9212406 magnetization       2.6824854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27299.48910612
  -exchange      EXHF   =      4793.89229435
  -V(xc)+E(xc)   XCENC  =      1965.93275551
  PAW double counting   =    322230.44332991  -321344.92596970
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10905.81507953
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2027.33037802 eV

  energy without entropy =    -2027.33037802  energy(sigma->0) =    -2027.33037802
  exchange ACFDT corr.  =        -0.60222407  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2284: real time      0.2295
    SETDIJ:  cpu time      2.7012: real time      2.7123
    TRIAL :  cpu time     87.3255: real time     87.7995
    CORREC:  cpu time     92.8281: real time     94.7157
    CHARGE:  cpu time      0.2373: real time      0.2387
    --------------------------------------------
      LOOP:  cpu time    183.3213: real time    185.7038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7406614E+01  (-0.3088924E+02)
 number of electron    1124.9999995 magnetization       3.0000005
 augmentation part      141.7973111 magnetization       2.5268240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27412.35722641
  -exchange      EXHF   =      4798.29248741
  -V(xc)+E(xc)   XCENC  =      1969.32063663
  PAW double counting   =    325016.59436140  -324143.32851353
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10795.89013460
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2034.73699155 eV

  energy without entropy =    -2034.73699155  energy(sigma->0) =    -2034.73699155
  exchange ACFDT corr.  =        -0.19927424  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2281: real time      0.2293
    SETDIJ:  cpu time      2.7027: real time      2.7144
    TRIAL :  cpu time     87.4125: real time     87.8983
    CORREC:  cpu time     96.6705: real time     97.3613
    CHARGE:  cpu time      0.2338: real time      0.2348
    --------------------------------------------
      LOOP:  cpu time    187.2591: real time    188.4610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3122504E+02  (-0.2087035E+02)
 number of electron    1124.9999991 magnetization       3.0000005
 augmentation part      142.8261622 magnetization       2.7113002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27375.93216226
  -exchange      EXHF   =      4800.72422754
  -V(xc)+E(xc)   XCENC  =      1969.03988475
  PAW double counting   =    324782.24366610  -323901.87766925
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10872.79137675
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2065.96203231 eV

  energy without entropy =    -2065.96203231  energy(sigma->0) =    -2065.96203231
  exchange ACFDT corr.  =        -0.90897467  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2265: real time      0.2277
    SETDIJ:  cpu time      2.7048: real time      2.7166
    TRIAL :  cpu time     87.2987: real time     87.7591
    CORREC:  cpu time     89.4412: real time     89.9605
    CHARGE:  cpu time      0.2501: real time      0.2513
    --------------------------------------------
      LOOP:  cpu time    179.9224: real time    180.9273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3877180E+01  (-0.1727021E+02)
 number of electron    1124.9999994 magnetization       3.0000005
 augmentation part      142.0000343 magnetization       2.3353460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27462.91996300
  -exchange      EXHF   =      4807.25540069
  -V(xc)+E(xc)   XCENC  =      1972.16191336
  PAW double counting   =    326691.38192736  -325823.38902922
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10779.20649860
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2062.08485186 eV

  energy without entropy =    -2062.08485186  energy(sigma->0) =    -2062.08485186
  exchange ACFDT corr.  =        -0.27433503  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2262: real time      0.2273
    SETDIJ:  cpu time      2.6918: real time      2.7029
    TRIAL :  cpu time     87.2439: real time     87.7030
    CORREC:  cpu time     89.3981: real time     89.8448
    CHARGE:  cpu time      0.2361: real time      0.2371
    --------------------------------------------
      LOOP:  cpu time    179.8077: real time    180.7287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1497680E+02  (-0.9079439E+01)
 number of electron    1124.9999993 magnetization       3.0000005
 augmentation part      142.4495963 magnetization       2.5817504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27402.15655764
  -exchange      EXHF   =      4805.50402180
  -V(xc)+E(xc)   XCENC  =      1970.35283892
  PAW double counting   =    325539.87001102  -324658.86702621
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10864.39634060
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2077.06165516 eV

  energy without entropy =    -2077.06165516  energy(sigma->0) =    -2077.06165516
  exchange ACFDT corr.  =        -1.58879159  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2260: real time      0.2272
    SETDIJ:  cpu time      2.6927: real time      2.7039
    TRIAL :  cpu time     87.3315: real time     87.7928
    CORREC:  cpu time     89.2207: real time     89.7225
    CHARGE:  cpu time      0.2351: real time      0.2362
    --------------------------------------------
      LOOP:  cpu time    179.7078: real time    180.6955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9249148E+01  (-0.1652683E+01)
 number of electron    1124.9999993 magnetization       3.0000005
 augmentation part      142.4287120 magnetization       2.5831982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27449.06205167
  -exchange      EXHF   =      4807.53254384
  -V(xc)+E(xc)   XCENC  =      1971.08731379
  PAW double counting   =    325381.32731049  -324508.32934146
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10821.49797572
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2086.31080318 eV

  energy without entropy =    -2086.31080318  energy(sigma->0) =    -2086.31080318
  exchange ACFDT corr.  =        -0.29927294  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2270: real time      0.2281
    SETDIJ:  cpu time      2.6911: real time      2.7020
    TRIAL :  cpu time     87.2281: real time     87.6907
    CORREC:  cpu time     88.3598: real time     88.8536
    CHARGE:  cpu time      0.2352: real time      0.2363
    --------------------------------------------
      LOOP:  cpu time    178.7423: real time    179.7241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1595496E+01  (-0.7919289E+00)
 number of electron    1124.9999993 magnetization       3.0000005
 augmentation part      142.3624433 magnetization       2.5609118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27450.20709594
  -exchange      EXHF   =      4807.93329069
  -V(xc)+E(xc)   XCENC  =      1971.15364266
  PAW double counting   =    325332.65869099  -324458.32908478
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10823.74714012
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2087.90629894 eV

  energy without entropy =    -2087.90629894  energy(sigma->0) =    -2087.90629894
  exchange ACFDT corr.  =        -0.69364948  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2269: real time      0.2281
    SETDIJ:  cpu time      2.6959: real time      2.7071
    TRIAL :  cpu time     91.0887: real time     91.5804
    CORREC:  cpu time     89.2205: real time     89.7205
    CHARGE:  cpu time      0.2502: real time      0.2515
    --------------------------------------------
      LOOP:  cpu time    183.4940: real time    184.5018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7873894E+00  (-0.3804796E+00)
 number of electron    1124.9999993 magnetization       3.0000005
 augmentation part      142.4087885 magnetization       2.5684077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27446.17179223
  -exchange      EXHF   =      4808.44806078
  -V(xc)+E(xc)   XCENC  =      1971.26198696
  PAW double counting   =    325320.64878121  -324443.86367315
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.64844952
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2088.69368839 eV

  energy without entropy =    -2088.69368839  energy(sigma->0) =    -2088.69368839
  exchange ACFDT corr.  =        -0.76171802  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2227: real time      0.2238
    SETDIJ:  cpu time      2.6858: real time      2.6978
    TRIAL :  cpu time     87.0603: real time     87.5294
    CORREC:  cpu time     89.3489: real time     89.8773
    CHARGE:  cpu time      0.2508: real time      0.2520
    --------------------------------------------
      LOOP:  cpu time    179.5796: real time    180.5947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3779973E+00  (-0.1331766E+00)
 number of electron    1124.9999994 magnetization       3.0000006
 augmentation part      142.4400561 magnetization       2.5744586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27447.77942317
  -exchange      EXHF   =      4808.92133873
  -V(xc)+E(xc)   XCENC  =      1971.41092637
  PAW double counting   =    325396.65211996  -324520.34148617
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.56655892
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.07168564 eV

  energy without entropy =    -2089.07168564  energy(sigma->0) =    -2089.07168564
  exchange ACFDT corr.  =        -0.76505500  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2265: real time      0.2276
    SETDIJ:  cpu time      2.6923: real time      2.7033
    TRIAL :  cpu time     87.2246: real time     87.6920
    CORREC:  cpu time     89.2955: real time     89.7881
    CHARGE:  cpu time      0.2357: real time      0.2368
    --------------------------------------------
      LOOP:  cpu time    179.6839: real time    180.6587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1331694E+00  (-0.7421067E-01)
 number of electron    1124.9999993 magnetization       3.0000006
 augmentation part      142.4339758 magnetization       2.5685762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27450.38312829
  -exchange      EXHF   =      4809.12300899
  -V(xc)+E(xc)   XCENC  =      1971.47010524
  PAW double counting   =    325477.75192067  -324602.08684266
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10827.71131651
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.20485500 eV

  energy without entropy =    -2089.20485500  energy(sigma->0) =    -2089.20485500
  exchange ACFDT corr.  =        -0.73083618  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2233: real time      0.2244
    SETDIJ:  cpu time      2.6904: real time      2.7016
    TRIAL :  cpu time     87.2631: real time     87.7213
    CORREC:  cpu time     89.3213: real time     89.8067
    CHARGE:  cpu time      0.2352: real time      0.2364
    --------------------------------------------
      LOOP:  cpu time    179.7429: real time    180.7025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7530807E-01  (-0.3689081E-01)
 number of electron    1124.9999993 magnetization       3.0000006
 augmentation part      142.4186182 magnetization       2.5597493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27450.20944315
  -exchange      EXHF   =      4809.10562073
  -V(xc)+E(xc)   XCENC  =      1971.43848613
  PAW double counting   =    325558.01246077  -324682.39183647
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10827.86684864
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.28016307 eV

  energy without entropy =    -2089.28016307  energy(sigma->0) =    -2089.28016307
  exchange ACFDT corr.  =        -0.67666657  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2263: real time      0.2274
    SETDIJ:  cpu time      2.6911: real time      2.7022
    TRIAL :  cpu time     87.2796: real time     87.7410
    CORREC:  cpu time     89.3048: real time     89.7870
    CHARGE:  cpu time      0.2359: real time      0.2370
    --------------------------------------------
      LOOP:  cpu time    179.7392: real time    180.6988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3726111E-01  (-0.2515419E-01)
 number of electron    1124.9999993 magnetization       3.0000006
 augmentation part      142.4122978 magnetization       2.5530179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27448.94032461
  -exchange      EXHF   =      4809.04286459
  -V(xc)+E(xc)   XCENC  =      1971.40056551
  PAW double counting   =    325631.39900479  -324755.59354811
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10829.25738391
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.31742418 eV

  energy without entropy =    -2089.31742418  energy(sigma->0) =    -2089.31742418
  exchange ACFDT corr.  =        -0.56046537  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2253: real time      0.2265
    SETDIJ:  cpu time      2.6983: real time      2.7092
    TRIAL :  cpu time     87.0575: real time     87.5252
    CORREC:  cpu time     89.2906: real time     89.7310
    CHARGE:  cpu time      0.2355: real time      0.2365
    --------------------------------------------
      LOOP:  cpu time    179.5080: real time    180.4521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2477948E-01  (-0.1957536E-01)
 number of electron    1124.9999993 magnetization       3.0000005
 augmentation part      142.4122035 magnetization       2.5469777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27448.28197389
  -exchange      EXHF   =      4809.02909682
  -V(xc)+E(xc)   XCENC  =      1971.39420074
  PAW double counting   =    325712.21376548  -324836.33171357
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10829.99697679
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.34220366 eV

  energy without entropy =    -2089.34220366  energy(sigma->0) =    -2089.34220366
  exchange ACFDT corr.  =        -0.55112826  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2227: real time      0.2238
    SETDIJ:  cpu time      2.6960: real time      2.7073
    TRIAL :  cpu time     87.1323: real time     87.6255
    CORREC:  cpu time     89.6147: real time     90.0500
    CHARGE:  cpu time      0.2365: real time      0.2375
    --------------------------------------------
      LOOP:  cpu time    179.9140: real time    180.8579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1929477E-01  (-0.1777106E-01)
 number of electron    1124.9999993 magnetization       3.0000005
 augmentation part      142.4148101 magnetization       2.5414805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27448.03948258
  -exchange      EXHF   =      4809.04278927
  -V(xc)+E(xc)   XCENC  =      1971.40331416
  PAW double counting   =    325790.96598130  -324915.09720611
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.26829201
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.36149843 eV

  energy without entropy =    -2089.36149843  energy(sigma->0) =    -2089.36149843
  exchange ACFDT corr.  =        -0.55771008  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2271: real time      0.2283
    SETDIJ:  cpu time      2.6882: real time      2.7001
    TRIAL :  cpu time     87.3071: real time     87.7967
    CORREC:  cpu time     89.3902: real time     89.8277
    CHARGE:  cpu time      0.2512: real time      0.2524
    --------------------------------------------
      LOOP:  cpu time    179.8650: real time    180.8240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1806880E-01  (-0.1643033E-01)
 number of electron    1124.9999993 magnetization       3.0000005
 augmentation part      142.4181172 magnetization       2.5369785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27447.99159504
  -exchange      EXHF   =      4809.05878514
  -V(xc)+E(xc)   XCENC  =      1971.41299466
  PAW double counting   =    325865.40138518  -324989.58859747
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.30393725
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.37956722 eV

  energy without entropy =    -2089.37956722  energy(sigma->0) =    -2089.37956722
  exchange ACFDT corr.  =        -0.57308423  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2270: real time      0.2282
    SETDIJ:  cpu time      2.6951: real time      2.7062
    TRIAL :  cpu time     88.0208: real time     89.9494
    CORREC:  cpu time     89.3598: real time     89.8590
    CHARGE:  cpu time      0.2357: real time      0.2368
    --------------------------------------------
      LOOP:  cpu time    180.5498: real time    182.9935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1381683E-01  (-0.1607285E-01)
 number of electron    1124.9999993 magnetization       3.0000005
 augmentation part      142.4208269 magnetization       2.5334089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27448.02814091
  -exchange      EXHF   =      4809.06466725
  -V(xc)+E(xc)   XCENC  =      1971.41714928
  PAW double counting   =    325927.24360991  -325051.49613636
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.22593079
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.39338406 eV

  energy without entropy =    -2089.39338406  energy(sigma->0) =    -2089.39338406
  exchange ACFDT corr.  =        -0.51166046  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2259: real time      0.2271
    SETDIJ:  cpu time      2.6924: real time      2.7033
    TRIAL :  cpu time     87.6494: real time     88.1047
    CORREC:  cpu time     96.7963: real time     97.3184
    CHARGE:  cpu time      0.2492: real time      0.2504
    --------------------------------------------
      LOOP:  cpu time    187.6247: real time    188.6171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7448060E-02  (-0.6263234E-01)
 number of electron    1124.9999993 magnetization       3.0000005
 augmentation part      142.4161341 magnetization       2.5340676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27448.00632791
  -exchange      EXHF   =      4809.06072466
  -V(xc)+E(xc)   XCENC  =      1971.41433319
  PAW double counting   =    325974.44501242  -325098.75074531
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.19522673
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.40083212 eV

  energy without entropy =    -2089.40083212  energy(sigma->0) =    -2089.40083212
  exchange ACFDT corr.  =        -0.52942524  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2254: real time      0.2265
    SETDIJ:  cpu time      2.6945: real time      2.7052
    TRIAL :  cpu time     87.2763: real time     87.7420
    CORREC:  cpu time     89.4934: real time     89.9562
    CHARGE:  cpu time      0.2316: real time      0.2326
    --------------------------------------------
      LOOP:  cpu time    179.9261: real time    180.8726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6389727E-01  (-0.2878699E-01)
 number of electron    1124.9999993 magnetization       3.0000005
 augmentation part      142.4224129 magnetization       2.5399624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27447.50767104
  -exchange      EXHF   =      4808.98299743
  -V(xc)+E(xc)   XCENC  =      1971.38445282
  PAW double counting   =    325909.62303217  -325033.81715938
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.76177895
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.46472938 eV

  energy without entropy =    -2089.46472938  energy(sigma->0) =    -2089.46472938
  exchange ACFDT corr.  =        -0.57736475  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2254: real time      0.2265
    SETDIJ:  cpu time      2.6973: real time      2.7088
    TRIAL :  cpu time     87.3382: real time     87.8386
    CORREC:  cpu time     89.5292: real time     89.9932
    CHARGE:  cpu time      0.2334: real time      0.2345
    --------------------------------------------
      LOOP:  cpu time    180.0245: real time    181.0211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2554922E-01  (-0.1471351E-01)
 number of electron    1124.9999993 magnetization       3.0000005
 augmentation part      142.4253161 magnetization       2.5427529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27448.28001808
  -exchange      EXHF   =      4809.00194955
  -V(xc)+E(xc)   XCENC  =      1971.40768556
  PAW double counting   =    325884.10110351  -325008.34243579
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.00996091
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.49027861 eV

  energy without entropy =    -2089.49027861  energy(sigma->0) =    -2089.49027861
  exchange ACFDT corr.  =        -0.53994341  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2265: real time      0.2276
    SETDIJ:  cpu time      2.6891: real time      2.7010
    TRIAL :  cpu time     88.2841: real time     88.9874
    CORREC:  cpu time     89.5363: real time     89.9985
    CHARGE:  cpu time      0.2338: real time      0.2348
    --------------------------------------------
      LOOP:  cpu time    180.9818: real time    182.1737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1450168E-01  (-0.2339441E-01)
 number of electron    1124.9999993 magnetization       3.0000005
 augmentation part      142.4250521 magnetization       2.5488539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27448.24448159
  -exchange      EXHF   =      4809.04500435
  -V(xc)+E(xc)   XCENC  =      1971.44122140
  PAW double counting   =    325869.92489200  -324994.12261937
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10830.18019462
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.50478029 eV

  energy without entropy =    -2089.50478029  energy(sigma->0) =    -2089.50478029
  exchange ACFDT corr.  =        -0.55966538  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2220: real time      0.2230
    SETDIJ:  cpu time      2.7012: real time      2.7105
    TRIAL :  cpu time     97.2958: real time    100.2838
    CORREC:  cpu time     88.8842: real time     89.3516
    CHARGE:  cpu time      0.2480: real time      0.2492
    --------------------------------------------
      LOOP:  cpu time    189.3631: real time    192.8327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1512756E-01  (-0.3038636E-01)
 number of electron    1124.9999993 magnetization       3.0000005
 augmentation part      142.4242731 magnetization       2.5479605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27447.26579223
  -exchange      EXHF   =      4808.99224124
  -V(xc)+E(xc)   XCENC  =      1971.42794485
  PAW double counting   =    325845.33655203  -324969.52119840
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.12105289
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.51990785 eV

  energy without entropy =    -2089.51990785  energy(sigma->0) =    -2089.51990785
  exchange ACFDT corr.  =        -0.61072734  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2220: real time      0.2230
    SETDIJ:  cpu time      2.6923: real time      2.7031
    TRIAL :  cpu time     87.3235: real time     87.8075
    CORREC:  cpu time     89.4058: real time     89.8265
    CHARGE:  cpu time      0.2330: real time      0.2339
    --------------------------------------------
      LOOP:  cpu time    179.8777: real time    180.8072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2957514E-01  (-0.1995311E-01)
 number of electron    1124.9999993 magnetization       3.0000005
 augmentation part      142.4236707 magnetization       2.5458973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27447.28286752
  -exchange      EXHF   =      4808.98846528
  -V(xc)+E(xc)   XCENC  =      1971.42069256
  PAW double counting   =    325859.53821469  -324983.77814352
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.06724203
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.54948299 eV

  energy without entropy =    -2089.54948299  energy(sigma->0) =    -2089.54948299
  exchange ACFDT corr.  =        -0.52388264  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2238: real time      0.2249
    SETDIJ:  cpu time      2.6873: real time      2.6982
    TRIAL :  cpu time     95.0539: real time     95.6225
    CORREC:  cpu time     89.5024: real time     89.9771
    CHARGE:  cpu time      0.2475: real time      0.2489
    --------------------------------------------
      LOOP:  cpu time    187.7159: real time    188.7855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1142474E-01  (-0.4265605E-01)
 number of electron    1124.9999993 magnetization       3.0000005
 augmentation part      142.4225606 magnetization       2.5443359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27446.76154896
  -exchange      EXHF   =      4808.99975063
  -V(xc)+E(xc)   XCENC  =      1971.41528217
  PAW double counting   =    325852.44949199  -324976.68488532
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.61039581
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.56090773 eV

  energy without entropy =    -2089.56090773  energy(sigma->0) =    -2089.56090773
  exchange ACFDT corr.  =        -0.59673341  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2243: real time      0.2255
    SETDIJ:  cpu time      2.7003: real time      2.7114
    TRIAL :  cpu time     90.2104: real time     90.8144
    CORREC:  cpu time     89.2591: real time     89.7709
    CHARGE:  cpu time      0.2338: real time      0.2351
    --------------------------------------------
      LOOP:  cpu time    182.6291: real time    183.7799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2640079E-01  (-0.2854348E-01)
 number of electron    1124.9999993 magnetization       3.0000005
 augmentation part      142.4247964 magnetization       2.5453517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27446.76178729
  -exchange      EXHF   =      4809.03872656
  -V(xc)+E(xc)   XCENC  =      1971.42703813
  PAW double counting   =    325848.02044070  -324972.21379808
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.72932609
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.58730851 eV

  energy without entropy =    -2089.58730851  energy(sigma->0) =    -2089.58730851
  exchange ACFDT corr.  =        -0.32441076  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2267: real time      0.2279
    SETDIJ:  cpu time      2.6950: real time      2.7067
    TRIAL :  cpu time     87.2120: real time     87.7344
    CORREC:  cpu time     88.1950: real time     88.6992
    CHARGE:  cpu time      0.2352: real time      0.2363
    --------------------------------------------
      LOOP:  cpu time    178.5725: real time    179.6179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2852008E-01  (-0.5784323E-01)
 number of electron    1124.9999992 magnetization       3.0000004
 augmentation part      142.4314150 magnetization       2.5487624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27446.74490470
  -exchange      EXHF   =      4809.03271479
  -V(xc)+E(xc)   XCENC  =      1971.42277138
  PAW double counting   =    325841.49714654  -324965.72890695
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10831.72604722
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.61582860 eV

  energy without entropy =    -2089.61582860  energy(sigma->0) =    -2089.61582860
  exchange ACFDT corr.  =        -0.42916463  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2285: real time      0.2298
    SETDIJ:  cpu time      2.6950: real time      2.7068
    TRIAL :  cpu time     87.1818: real time     87.6931
    CORREC:  cpu time     89.2097: real time     89.7191
    CHARGE:  cpu time      0.2328: real time      0.2340
    --------------------------------------------
      LOOP:  cpu time    179.5592: real time    180.5963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4569574E-01  (-0.8253030E-01)
 number of electron    1124.9999992 magnetization       3.0000004
 augmentation part      142.4224728 magnetization       2.5487153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27446.01445382
  -exchange      EXHF   =      4809.11162370
  -V(xc)+E(xc)   XCENC  =      1971.43713663
  PAW double counting   =    325835.83251523  -324960.16926058
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10832.49048307
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.66152434 eV

  energy without entropy =    -2089.66152434  energy(sigma->0) =    -2089.66152434
  exchange ACFDT corr.  =        -0.39110375  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2276: real time      0.2290
    SETDIJ:  cpu time      2.6946: real time      2.7068
    TRIAL :  cpu time     87.1472: real time     87.6635
    CORREC:  cpu time     89.3662: real time     89.8374
    CHARGE:  cpu time      0.2494: real time      0.2506
    --------------------------------------------
      LOOP:  cpu time    179.6858: real time    180.7006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7045074E-01  (-0.1113231E+00)
 number of electron    1124.9999992 magnetization       3.0000004
 augmentation part      142.4308010 magnetization       2.5434606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.91284252
  -exchange      EXHF   =      4809.01076061
  -V(xc)+E(xc)   XCENC  =      1971.38343187
  PAW double counting   =    325821.04917395  -324945.29396337
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10833.59993318
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.73197508 eV

  energy without entropy =    -2089.73197508  energy(sigma->0) =    -2089.73197508
  exchange ACFDT corr.  =        -0.45946581  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2257: real time      0.2269
    SETDIJ:  cpu time      2.7108: real time      2.7226
    TRIAL :  cpu time     87.1993: real time     87.7319
    CORREC:  cpu time     89.2894: real time     89.8001
    CHARGE:  cpu time      0.2357: real time      0.2370
    --------------------------------------------
      LOOP:  cpu time    179.6733: real time    180.7332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8674527E-01  (-0.1588980E+00)
 number of electron    1124.9999992 magnetization       3.0000004
 augmentation part      142.4295382 magnetization       2.5481878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27447.05821904
  -exchange      EXHF   =      4809.43513853
  -V(xc)+E(xc)   XCENC  =      1971.53403556
  PAW double counting   =    325828.11658670  -324952.24639552
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10832.23126415
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.81872035 eV

  energy without entropy =    -2089.81872035  energy(sigma->0) =    -2089.81872035
  exchange ACFDT corr.  =        -0.51241378  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2263: real time      0.2275
    SETDIJ:  cpu time      2.6861: real time      2.6975
    TRIAL :  cpu time     87.1843: real time     87.7041
    CORREC:  cpu time     89.1768: real time     89.6996
    CHARGE:  cpu time      0.2331: real time      0.2345
    --------------------------------------------
      LOOP:  cpu time    179.5078: real time    180.5670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1587543E+00  (-0.1243054E+00)
 number of electron    1124.9999991 magnetization       3.0000003
 augmentation part      142.4279024 magnetization       2.5489697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27443.91435907
  -exchange      EXHF   =      4809.22681516
  -V(xc)+E(xc)   XCENC  =      1971.40990816
  PAW double counting   =    325805.30758079  -324929.62319524
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10835.01562197
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.97747461 eV

  energy without entropy =    -2089.97747461  energy(sigma->0) =    -2089.97747461
  exchange ACFDT corr.  =        -0.55442107  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2260: real time      0.2276
    SETDIJ:  cpu time      2.6920: real time      2.7051
    TRIAL :  cpu time     87.0192: real time     87.6016
    CORREC:  cpu time     89.2466: real time     89.7509
    CHARGE:  cpu time      0.2343: real time      0.2356
    --------------------------------------------
      LOOP:  cpu time    179.4200: real time    180.5352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9685872E-01  (-0.1583676E+00)
 number of electron    1124.9999991 magnetization       3.0000003
 augmentation part      142.4308851 magnetization       2.5513305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27442.73089906
  -exchange      EXHF   =      4809.33208107
  -V(xc)+E(xc)   XCENC  =      1971.39482154
  PAW double counting   =    325783.99570127  -324908.35695990
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10836.34047580
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.07433333 eV

  energy without entropy =    -2090.07433333  energy(sigma->0) =    -2090.07433333
  exchange ACFDT corr.  =        -0.58620941  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2272: real time      0.2283
    SETDIJ:  cpu time      2.6916: real time      2.7029
    TRIAL :  cpu time     87.0728: real time     87.5976
    CORREC:  cpu time     88.2251: real time     88.7240
    CHARGE:  cpu time      0.2326: real time      0.2338
    --------------------------------------------
      LOOP:  cpu time    178.4503: real time    179.5000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1602066E+00  (-0.7110479E-01)
 number of electron    1124.9999991 magnetization       3.0000003
 augmentation part      142.4372391 magnetization       2.5539072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27443.95157753
  -exchange      EXHF   =      4809.54663122
  -V(xc)+E(xc)   XCENC  =      1971.46433728
  PAW double counting   =    325791.37511219  -324915.63625555
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10835.66418511
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.23453994 eV

  energy without entropy =    -2090.23453994  energy(sigma->0) =    -2090.23453994
  exchange ACFDT corr.  =        -0.53004444  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2265: real time      0.2276
    SETDIJ:  cpu time      2.6833: real time      2.6946
    TRIAL :  cpu time     87.1574: real time     87.6762
    CORREC:  cpu time     89.2436: real time     89.7567
    CHARGE:  cpu time      0.2481: real time      0.2495
    --------------------------------------------
      LOOP:  cpu time    179.5693: real time    180.6181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6925425E-01  (-0.1815542E-01)
 number of electron    1124.9999991 magnetization       3.0000003
 augmentation part      142.4371128 magnetization       2.5589234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.78329287
  -exchange      EXHF   =      4809.71325235
  -V(xc)+E(xc)   XCENC  =      1971.50898269
  PAW double counting   =    325791.07869060  -324915.35384035
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10835.09898416
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.30379419 eV

  energy without entropy =    -2090.30379419  energy(sigma->0) =    -2090.30379419
  exchange ACFDT corr.  =        -0.57490835  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2289: real time      0.2301
    SETDIJ:  cpu time      2.6930: real time      2.7046
    TRIAL :  cpu time     87.1574: real time     87.6855
    CORREC:  cpu time     89.2587: real time     89.7645
    CHARGE:  cpu time      0.2327: real time      0.2338
    --------------------------------------------
      LOOP:  cpu time    179.5718: real time    180.6328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3332345E-02  (-0.9362371E-01)
 number of electron    1124.9999991 magnetization       3.0000003
 augmentation part      142.4365942 magnetization       2.5605440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.13646477
  -exchange      EXHF   =      4809.69529697
  -V(xc)+E(xc)   XCENC  =      1971.48690113
  PAW double counting   =    325787.77250387  -324912.06956528
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10835.68719601
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.30712653 eV

  energy without entropy =    -2090.30712653  energy(sigma->0) =    -2090.30712653
  exchange ACFDT corr.  =        -0.58990804  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2238: real time      0.2251
    SETDIJ:  cpu time      2.6865: real time      2.6986
    TRIAL :  cpu time     87.2333: real time     87.7621
    CORREC:  cpu time     88.2895: real time     88.7974
    CHARGE:  cpu time      0.2328: real time      0.2339
    --------------------------------------------
      LOOP:  cpu time    178.6669: real time    179.7257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9537291E-01  (-0.4307095E-01)
 number of electron    1124.9999992 magnetization       3.0000003
 augmentation part      142.4379179 magnetization       2.5615277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27443.90676977
  -exchange      EXHF   =      4809.72261043
  -V(xc)+E(xc)   XCENC  =      1971.48278724
  PAW double counting   =    325788.20672176  -324912.49930819
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10836.03993849
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.40249944 eV

  energy without entropy =    -2090.40249944  energy(sigma->0) =    -2090.40249944
  exchange ACFDT corr.  =        -0.61060527  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2244: real time      0.2259
    SETDIJ:  cpu time      2.6829: real time      2.6960
    TRIAL :  cpu time     87.0616: real time     87.6804
    CORREC:  cpu time     89.7804: real time     90.2873
    CHARGE:  cpu time      0.2337: real time      0.2348
    --------------------------------------------
      LOOP:  cpu time    179.9841: real time    181.1380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4479006E-01  (-0.3406864E-01)
 number of electron    1124.9999992 magnetization       3.0000004
 augmentation part      142.4400540 magnetization       2.5616871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.33991362
  -exchange      EXHF   =      4809.81505877
  -V(xc)+E(xc)   XCENC  =      1971.50820064
  PAW double counting   =    325794.11610776  -324918.40217300
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10835.77596760
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.44728950 eV

  energy without entropy =    -2090.44728950  energy(sigma->0) =    -2090.44728950
  exchange ACFDT corr.  =        -0.63215465  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2254: real time      0.2267
    SETDIJ:  cpu time      2.6971: real time      2.7109
    TRIAL :  cpu time     87.1950: real time     87.7329
    CORREC:  cpu time     95.4225: real time     95.9660
    CHARGE:  cpu time      0.2368: real time      0.2380
    --------------------------------------------
      LOOP:  cpu time    185.7779: real time    186.8882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3406374E-01  (-0.2454210E-01)
 number of electron    1124.9999992 magnetization       3.0000004
 augmentation part      142.4397418 magnetization       2.5611829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.86353703
  -exchange      EXHF   =      4809.90513992
  -V(xc)+E(xc)   XCENC  =      1971.53491857
  PAW double counting   =    325803.41233944  -324927.69877019
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10835.40284150
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.48135324 eV

  energy without entropy =    -2090.48135324  energy(sigma->0) =    -2090.48135324
  exchange ACFDT corr.  =        -0.49227264  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2317: real time      0.2328
    SETDIJ:  cpu time      2.6938: real time      2.7061
    TRIAL :  cpu time     94.0470: real time     94.6218
    CORREC:  cpu time     89.1637: real time     89.6797
    CHARGE:  cpu time      0.2341: real time      0.2352
    --------------------------------------------
      LOOP:  cpu time    186.3714: real time    187.4882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2453981E-01  (-0.2412968E-01)
 number of electron    1124.9999993 magnetization       3.0000004
 augmentation part      142.4369745 magnetization       2.5601024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.76773140
  -exchange      EXHF   =      4809.94783171
  -V(xc)+E(xc)   XCENC  =      1971.53974949
  PAW double counting   =    325812.86696988  -324937.14367705
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10835.58043324
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.50589305 eV

  energy without entropy =    -2090.50589305  energy(sigma->0) =    -2090.50589305
  exchange ACFDT corr.  =        -0.49761255  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2252: real time      0.2264
    SETDIJ:  cpu time      2.6918: real time      2.7034
    TRIAL :  cpu time     87.0880: real time     87.6082
    CORREC:  cpu time     89.1582: real time     89.6669
    CHARGE:  cpu time      0.2492: real time      0.2507
    --------------------------------------------
      LOOP:  cpu time    179.4236: real time    180.4690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2088587E-01  (-0.2719413E-01)
 number of electron    1124.9999993 magnetization       3.0000005
 augmentation part      142.4308502 magnetization       2.5579967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.06333134
  -exchange      EXHF   =      4809.94106305
  -V(xc)+E(xc)   XCENC  =      1971.52140390
  PAW double counting   =    325823.83456401  -324948.09809829
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10836.29377781
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.52677893 eV

  energy without entropy =    -2090.52677893  energy(sigma->0) =    -2090.52677893
  exchange ACFDT corr.  =        -0.50310406  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2250: real time      0.2262
    SETDIJ:  cpu time      2.6830: real time      2.6953
    TRIAL :  cpu time     87.1743: real time     87.6835
    CORREC:  cpu time     89.1903: real time     89.7116
    CHARGE:  cpu time      0.2344: real time      0.2355
    --------------------------------------------
      LOOP:  cpu time    179.5182: real time    180.5655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1547948E-01  (-0.1454159E+00)
 number of electron    1124.9999993 magnetization       3.0000005
 augmentation part      142.4215696 magnetization       2.5381177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27442.76823103
  -exchange      EXHF   =      4809.88740591
  -V(xc)+E(xc)   XCENC  =      1971.48017910
  PAW double counting   =    325837.17733816  -324961.41346069
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10837.53688742
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.54225841 eV

  energy without entropy =    -2090.54225841  energy(sigma->0) =    -2090.54225841
  exchange ACFDT corr.  =        -0.50431111  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2236: real time      0.2250
    SETDIJ:  cpu time      2.6982: real time      2.7099
    TRIAL :  cpu time     87.1971: real time     87.7114
    CORREC:  cpu time     89.3150: real time     89.8205
    CHARGE:  cpu time      0.2478: real time      0.2492
    --------------------------------------------
      LOOP:  cpu time    179.6827: real time    180.7288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1148343E+00  (-0.1617303E+00)
 number of electron    1124.9999993 magnetization       3.0000005
 augmentation part      142.4111397 magnetization       2.5304052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27444.27609720
  -exchange      EXHF   =      4810.06321532
  -V(xc)+E(xc)   XCENC  =      1971.54700291
  PAW double counting   =    325834.17748129  -324958.25352629
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10836.54656634
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.65709275 eV

  energy without entropy =    -2090.65709275  energy(sigma->0) =    -2090.65709275
  exchange ACFDT corr.  =        -0.52968548  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2257: real time      0.2269
    SETDIJ:  cpu time      2.6893: real time      2.7009
    TRIAL :  cpu time     87.2138: real time     87.7314
    CORREC:  cpu time     89.1913: real time     89.6999
    CHARGE:  cpu time      0.2326: real time      0.2343
    --------------------------------------------
      LOOP:  cpu time    179.5632: real time    180.6065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1622530E+00  (-0.5229318E+00)
 number of electron    1124.9999991 magnetization       3.0000005
 augmentation part      142.3113731 magnetization       2.3732598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27440.91004786
  -exchange      EXHF   =      4809.78709166
  -V(xc)+E(xc)   XCENC  =      1971.40713073
  PAW double counting   =    325829.02164582  -324953.18077944
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10839.57578420
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.81934572 eV

  energy without entropy =    -2090.81934572  energy(sigma->0) =    -2090.81934572
  exchange ACFDT corr.  =        -0.46307855  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2244: real time      0.2258
    SETDIJ:  cpu time      2.6939: real time      2.7056
    TRIAL :  cpu time     87.1235: real time     87.6468
    CORREC:  cpu time     89.0695: real time     89.6102
    CHARGE:  cpu time      0.2412: real time      0.2424
    --------------------------------------------
      LOOP:  cpu time    179.3616: real time    180.4741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1546267E+00  (-0.7684381E+00)
 number of electron    1124.9999992 magnetization       3.0000005
 augmentation part      142.3494574 magnetization       2.3205815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27432.63015451
  -exchange      EXHF   =      4809.31629666
  -V(xc)+E(xc)   XCENC  =      1971.04978810
  PAW double counting   =    325780.48884555  -324903.95100874
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10847.56988367
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.66471906 eV

  energy without entropy =    -2090.66471906  energy(sigma->0) =    -2090.66471906
  exchange ACFDT corr.  =        -0.16962101  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2277: real time      0.2290
    SETDIJ:  cpu time      2.6910: real time      2.7030
    TRIAL :  cpu time     93.5360: real time     94.1049
    CORREC:  cpu time     89.3676: real time     89.9423
    CHARGE:  cpu time      0.2333: real time      0.2344
    --------------------------------------------
      LOOP:  cpu time    186.0567: real time    187.2271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7282917E+00  (-0.1468647E+01)
 number of electron    1124.9999991 magnetization       3.0000004
 augmentation part      142.1944350 magnetization       2.2531149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27427.25966705
  -exchange      EXHF   =      4807.77393802
  -V(xc)+E(xc)   XCENC  =      1970.50953980
  PAW double counting   =    325808.08948881  -324932.68042505
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10849.00069946
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.93642736 eV

  energy without entropy =    -2089.93642736  energy(sigma->0) =    -2089.93642736
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2270: real time      0.2282
    SETDIJ:  cpu time      2.6951: real time      2.7081
    TRIAL :  cpu time     86.9910: real time     87.5030
    CORREC:  cpu time     89.0930: real time     89.6354
    CHARGE:  cpu time      0.2326: real time      0.2337
    --------------------------------------------
      LOOP:  cpu time    179.2498: real time    180.3217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7245845E+00  (-0.2114461E+01)
 number of electron    1124.9999992 magnetization       3.0000005
 augmentation part      142.2427856 magnetization       2.1991977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27423.15368587
  -exchange      EXHF   =      4809.05613464
  -V(xc)+E(xc)   XCENC  =      1970.77367537
  PAW double counting   =    325835.56246019  -324957.73428466
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10856.34754011
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2089.21184288 eV

  energy without entropy =    -2089.21184288  energy(sigma->0) =    -2089.21184288
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2254: real time      0.2266
    SETDIJ:  cpu time      2.6977: real time      2.7100
    TRIAL :  cpu time     86.9270: real time     87.5208
    CORREC:  cpu time     89.1429: real time     89.7174
    CHARGE:  cpu time      0.2474: real time      0.2491
    --------------------------------------------
      LOOP:  cpu time    179.2516: real time    180.4375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2503271E+01  (-0.3728595E+01)
 number of electron    1124.9999990 magnetization       3.0000004
 augmentation part      142.1983979 magnetization       2.1946196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27419.27788899
  -exchange      EXHF   =      4807.44105033
  -V(xc)+E(xc)   XCENC  =      1970.35346530
  PAW double counting   =    325831.86035402  -324956.57442512
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10853.14252453
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2086.70857143 eV

  energy without entropy =    -2086.70857143  energy(sigma->0) =    -2086.70857143
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2237: real time      0.2249
    SETDIJ:  cpu time      2.6934: real time      2.7055
    TRIAL :  cpu time     87.0071: real time     87.5160
    CORREC:  cpu time     89.1993: real time     89.7067
    CHARGE:  cpu time      0.2464: real time      0.2477
    --------------------------------------------
      LOOP:  cpu time    179.3709: real time    180.4139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3684871E+01  (-0.7650871E+00)
 number of electron    1124.9999991 magnetization       3.0000003
 augmentation part      142.1750839 magnetization       2.1039008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27430.22108150
  -exchange      EXHF   =      4809.72338206
  -V(xc)+E(xc)   XCENC  =      1970.96302921
  PAW double counting   =    325738.84056986  -324860.93316058
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10851.39757855
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.39344195 eV

  energy without entropy =    -2090.39344195  energy(sigma->0) =    -2090.39344195
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2274: real time      0.2291
    SETDIJ:  cpu time      2.6989: real time      2.7121
    TRIAL :  cpu time     87.1371: real time     87.6536
    CORREC:  cpu time     89.1538: real time     89.6654
    CHARGE:  cpu time      0.2325: real time      0.2336
    --------------------------------------------
      LOOP:  cpu time    179.4620: real time    180.6990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8936309E+01  (-0.5579167E+01)
 number of electron    1124.9999990 magnetization       3.0000002
 augmentation part      142.1106453 magnetization       2.1245895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27414.14389454
  -exchange      EXHF   =      4806.10912440
  -V(xc)+E(xc)   XCENC  =      1969.99470535
  PAW double counting   =    325975.55758856  -325100.36299645
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10851.24305773
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2081.45713285 eV

  energy without entropy =    -2081.45713285  energy(sigma->0) =    -2081.45713285
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2257: real time      0.2268
    SETDIJ:  cpu time      2.6913: real time      2.7028
    TRIAL :  cpu time     87.0997: real time     87.6126
    CORREC:  cpu time     89.1599: real time     89.6664
    CHARGE:  cpu time      0.2333: real time      0.2345
    --------------------------------------------
      LOOP:  cpu time    179.4206: real time    180.4563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5274741E+01  (-0.3009585E+01)
 number of electron    1124.9999991 magnetization       3.0000003
 augmentation part      142.0447983 magnetization       1.8891033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27423.44905158
  -exchange      EXHF   =      4809.16116258
  -V(xc)+E(xc)   XCENC  =      1970.82444725
  PAW double counting   =    325792.33511096  -324913.89318990
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10854.34175091
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2086.73187405 eV

  energy without entropy =    -2086.73187405  energy(sigma->0) =    -2086.73187405
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2276: real time      0.2289
    SETDIJ:  cpu time      2.7060: real time      2.7178
    TRIAL :  cpu time     87.0647: real time     87.5742
    CORREC:  cpu time     89.6143: real time     90.1373
    CHARGE:  cpu time      0.2493: real time      0.2510
    --------------------------------------------
      LOOP:  cpu time    179.8630: real time    180.9173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3617492E+02  (-0.7592230E+01)
 number of electron    1124.9999994 magnetization       2.9999996
 augmentation part      141.6682409 magnetization       1.7604547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27385.62632989
  -exchange      EXHF   =      4800.36092114
  -V(xc)+E(xc)   XCENC  =      1968.76751772
  PAW double counting   =    327351.55862475  -326483.58851900
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10834.66056631
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2050.55695403 eV

  energy without entropy =    -2050.55695403  energy(sigma->0) =    -2050.55695403
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2302: real time      0.2314
    SETDIJ:  cpu time      2.7069: real time      2.7181
    TRIAL :  cpu time     87.0658: real time     87.5283
    CORREC:  cpu time     88.2078: real time     88.6642
    CHARGE:  cpu time      0.2327: real time      0.2338
    --------------------------------------------
      LOOP:  cpu time    178.4548: real time    179.3882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4165421E+00  (-0.5451885E+01)
 number of electron    1124.9999996 magnetization       2.9999992
 augmentation part      141.7782866 magnetization       1.2973399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27337.13055304
  -exchange      EXHF   =      4796.53333801
  -V(xc)+E(xc)   XCENC  =      1967.69515454
  PAW double counting   =    326072.60596124  -325192.76817680
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10889.70753346
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2050.14041195 eV

  energy without entropy =    -2050.14041195  energy(sigma->0) =    -2050.14041195
  exchange ACFDT corr.  =        -1.21352772  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2366: real time      0.2378
    SETDIJ:  cpu time      2.7183: real time      2.7292
    TRIAL :  cpu time     87.0529: real time     87.5274
    CORREC:  cpu time     89.0936: real time     89.5510
    CHARGE:  cpu time      0.2332: real time      0.2342
    --------------------------------------------
      LOOP:  cpu time    179.3457: real time    180.2930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1059475E+03  (-0.2249168E+02)
 number of electron    1124.9999988 magnetization       3.0000000
 augmentation part      138.7342787 magnetization       0.5679528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -27276.53528083
  -exchange      EXHF   =      4772.52609876
  -V(xc)+E(xc)   XCENC  =      1962.78523144
  PAW double counting   =    331039.99663391  -330177.04597735
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -10798.55099158
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -1944.19288809 eV

  energy without entropy =    -1944.19288809  energy(sigma->0) =    -1944.19288809
  exchange ACFDT corr.  =        -0.25053710  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2298: real time      0.2309
    SETDIJ:  cpu time      2.7219: real time      2.7330
    TRIAL :  cpu time     87.0402: real time     87.4947
    CORREC:  cpu time     89.0789: real time     89.5327
    CHARGE:  cpu time      0.2496: real time      0.2510
    --------------------------------------------
      LOOP:  cpu time    179.3213: real time    180.2555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4030936E+03  (-0.8262820E+02)
 number of electron    1124.9999997 magnetization       3.0000002
 augmentation part      132.6355418 magnetization      -0.8304898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42082.14632154
  -Hartree energ DENC   =    -26478.78948856
  -exchange      EXHF   =      4662.06315804
  -V(xc)+E(xc)   XCENC  =      1936.09718549
  PAW double counting   =    357241.20226032  -356387.40880754
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =    -11046.89499038
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -1541.09928506 eV

  energy without entropy =    -1541.09928506  energy(sigma->0) =    -1541.09928506
  exchange ACFDT corr.  =        -0.81334130  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2311: real time      0.2323
    SETDIJ:  cpu time      2.7516: real time      2.7626
 -----------------------------------------------------------------------------
|                                                                             |
|     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: 1                        |
|                                                                             |
|     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!!! <----       |
|                                                                             |
 -----------------------------------------------------------------------------

