 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.08.20  17:42:34
 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 = 0
   SIGMA = 0.05
   ISPIN = 2
   LWAVE = .True
   LCHARG = .True
   LORBIT = 11
   LHFCALC = .TRUE
   PRECFOCK = Fast
   AEXX = 0.385
   HFSCREEN = 0.2
   TIME = 0.4
   MAGMOM = 86*0 -1 120*0.0 4
   NUPDOWN = 3

 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  0.430  0.352  0.361- 144 2.95 176 2.97  96 2.99  89 3.01  86 3.02 192 3.06 124 3.09 140 3.31
                           108 3.40 160 3.44  64 3.66  18 3.67  33 3.68  29 3.74  46 3.77  60 3.80
   2  0.430  0.352  0.864-  97 2.87  88 2.96 177 2.98 145 3.00 193 3.02  87 3.03 125 3.06 141 3.34
                           109 3.40 161 3.46  65 3.61  32 3.62  19 3.68  28 3.70  61 3.77  47 3.80
   3  0.433  0.854  0.362- 178 2.94  84 2.95  98 2.99  91 2.99 146 3.00 126 3.04 194 3.07 142 3.37
                           110 3.39 162 3.44  66 3.65  35 3.67 208 3.68  31 3.70  62 3.76  44 3.77
   4  0.431  0.851  0.862- 147 2.94  99 2.95 179 2.97  90 2.99  85 3.01 127 3.03 195 3.05 143 3.33
                           111 3.38 163 3.48  67 3.60  34 3.65  17 3.65  30 3.71  63 3.75  45 3.79
   5  0.930  0.352  0.362- 100 2.97 180 2.98 148 2.98  93 2.98  82 3.04 196 3.05 120 3.06 136 3.35
                           104 3.39 164 3.45  68 3.63  37 3.65  22 3.68  25 3.71  56 3.77  42 3.80
   6  0.930  0.351  0.861- 149 2.96 101 2.96 181 2.97  92 2.99  83 3.03 197 3.06 121 3.06 137 3.32
                           105 3.40 165 3.44  69 3.61  36 3.66  23 3.67  24 3.72  57 3.77  43 3.79
   7  0.929  0.851  0.363- 182 2.92 150 2.94  95 2.97 102 2.98  80 3.04 198 3.04 122 3.06 106 3.37
                           138 3.41 166 3.48  70 3.61  39 3.65  20 3.66  27 3.71  58 3.76  40 3.84
   8  0.929  0.851  0.860- 151 2.96 103 2.96 183 2.97  94 2.98  81 3.03 199 3.06 123 3.08 139 3.34
                           107 3.38 167 3.41  71 3.61  38 3.66  21 3.67  26 3.71  59 3.79  41 3.80
   9  0.069  0.149  0.138- 152 2.96 184 2.98 104 2.98  81 2.99  94 3.04 116 3.05 200 3.05 132 3.33
                           100 3.39 168 3.46  72 3.63  41 3.66  26 3.69  21 3.71  52 3.76  38 3.80
  10  0.071  0.148  0.639- 185 2.96 105 2.96 153 2.99  80 3.01 117 3.02 201 3.04  95 3.04 133 3.35
                           101 3.36 169 3.42  73 3.62  40 3.67  27 3.68  20 3.72  53 3.73  39 3.81
  11  0.069  0.647  0.138- 186 2.97 154 2.97  83 2.98 106 2.99  92 3.01 202 3.05 118 3.05 134 3.32
                           102 3.39 170 3.45  74 3.61  43 3.66  24 3.66  23 3.71  54 3.77  36 3.78
  12  0.070  0.648  0.638- 155 2.94 187 2.97 107 2.97  82 2.99  93 3.00 203 3.05 119 3.06 135 3.35
                           103 3.39 171 3.44  75 3.61  42 3.66  25 3.66  22 3.71  55 3.77  37 3.79
  13  0.570  0.148  0.140- 188 2.97 156 2.97 108 2.97  85 2.99  90 3.04 204 3.05 112 3.08 128 3.33
                            96 3.41 172 3.44  76 3.62  45 3.66  30 3.68  17 3.72  48 3.80  34 3.80
  14  0.571  0.149  0.636-  84 2.90 113 2.91 157 2.95 189 2.97 109 3.00  91 3.02 205 3.07 129 3.34
                           173 3.51  97 3.58  77 3.62  44 3.63  31 3.66 208 3.68  35 3.79  49 3.81
  15  0.570  0.648  0.138- 158 2.94 110 2.97 190 2.97  87 2.98  88 3.02 206 3.04 114 3.07 130 3.34
                            98 3.39 174 3.47  78 3.60  47 3.65  28 3.67  19 3.72  50 3.78  32 3.79
  16  0.569  0.648  0.638- 111 2.96  86 2.97 159 2.98 191 2.98  89 3.04 207 3.05 115 3.07 131 3.29
                            99 3.39 175 3.44  79 3.61  46 3.65  29 3.69  18 3.71  33 3.78  51 3.79
  17  0.391  0.086  0.898- 112 1.74 145 1.74 179 1.74  85 1.75  65 3.05  75 3.13  45 3.20  48 3.23
                             4 3.65  13 3.72   2 4.29
  18  0.392  0.589  0.398- 115 1.74 176 1.75 146 1.75  86 1.76  66 3.06  72 3.13  46 3.20  51 3.24
                             1 3.67  16 3.71   3 4.28
  19  0.391  0.588  0.897- 114 1.74 177 1.74 147 1.75  87 1.75  67 3.06  73 3.13  47 3.20  50 3.25
                             2 3.68  15 3.72   4 4.24
  20  0.893  0.086  0.397- 117 1.74 182 1.75 148 1.75  80 1.75  68 3.06  78 3.11  40 3.19  53 3.23
                             7 3.66  10 3.72   5 4.28
  21  0.891  0.087  0.897- 116 1.74 183 1.74 149 1.75  81 1.75  69 3.05  79 3.13  41 3.20  52 3.24
                             8 3.67   9 3.71   6 4.27
  22  0.891  0.588  0.397- 119 1.74 180 1.74 150 1.75  82 1.75  70 3.05  76 3.13  42 3.20  55 3.24
                             5 3.68  12 3.71   7 4.24
  23  0.891  0.587  0.897- 118 1.74 181 1.74 151 1.75  83 1.75  71 3.05  77 3.13  43 3.21  54 3.24
                             6 3.67  11 3.71   8 4.27
  24  0.109  0.413  0.103- 121 1.74 186 1.74 152 1.75  92 1.76  72 3.05  66 3.13  36 3.21  57 3.25
                            11 3.66   6 3.72   9 4.26
  25  0.109  0.414  0.603- 120 1.74 187 1.74 153 1.75  93 1.76  73 3.05  67 3.13  37 3.19  56 3.24
                            12 3.66   5 3.71  10 4.29
  26  0.107  0.911  0.101- 123 1.74 184 1.74 154 1.75  94 1.75  74 3.05  64 3.13  38 3.19  59 3.24
                             9 3.69   8 3.71  11 4.27
  27  0.108  0.911  0.603- 185 1.74 122 1.74 155 1.75  95 1.75  75 3.05  65 3.13  39 3.20  58 3.25
                            10 3.68   7 3.71  12 4.24
  28  0.609  0.412  0.104- 125 1.74 190 1.74 156 1.75  88 1.76  76 3.06  70 3.13  32 3.20  61 3.24
                            15 3.67   2 3.70  13 4.27
  29  0.609  0.412  0.603- 124 1.74 191 1.74 157 1.75  89 1.75  77 3.06  71 3.13  33 3.21  60 3.24
                            16 3.69   1 3.74  14 4.23
  30  0.609  0.912  0.103- 127 1.74 188 1.75 158 1.75  90 1.76  78 3.05  68 3.13  34 3.21  63 3.24
                            13 3.68   4 3.71  15 4.25
  31  0.608  0.914  0.603- 126 1.74 189 1.75 159 1.75  91 1.76  79 3.06  69 3.13  35 3.21  62 3.24
                            14 3.66   3 3.70  16 4.28
  32  0.383  0.400  0.085-  88 1.59 130 1.61 160 1.63 193 1.63  48 2.98  57 3.08  28 3.20   2 3.62
                            15 3.79
  33  0.383  0.401  0.586-  89 1.59 131 1.61 161 1.63 192 1.63  49 3.00  56 3.08  29 3.21   1 3.68
                            16 3.78
  34  0.382  0.899  0.085-  90 1.59 128 1.61 162 1.63 195 1.63  50 2.98  59 3.08  30 3.21   4 3.65
                            13 3.80
  35  0.382  0.903  0.585-  91 1.60 129 1.61 163 1.63 194 1.63  51 2.99  58 3.07  31 3.21   3 3.67
                            14 3.79
  36  0.883  0.400  0.085-  92 1.60 134 1.61 164 1.63 197 1.63  52 2.99  61 3.08  24 3.21   6 3.66
                            11 3.78
  37  0.884  0.401  0.586-  93 1.60 135 1.61 165 1.63 196 1.63  53 2.99  60 3.08  25 3.19   5 3.65
                            12 3.79
  38  0.882  0.900  0.084-  94 1.59 132 1.61 166 1.63 199 1.63  54 2.99  63 3.08  26 3.19   8 3.66
                             9 3.80
  39  0.883  0.900  0.586-  95 1.59 133 1.61 167 1.63 198 1.63  55 2.98  62 3.08  27 3.20   7 3.65
                            10 3.81
  40  0.118  0.101  0.415-  80 1.59 138 1.61 168 1.62 201 1.63  56 2.98  49 3.10  20 3.19  10 3.67
                             7 3.84
  41  0.116  0.100  0.913-  81 1.59 139 1.61 169 1.63 200 1.63  57 2.99  48 3.08  21 3.20   9 3.66
                             8 3.80
  42  0.117  0.601  0.414-  82 1.60 136 1.61 170 1.63 203 1.63  58 2.98  51 3.08  22 3.20  12 3.66
                             5 3.80
  43  0.117  0.599  0.914-  83 1.59 137 1.61 171 1.63 202 1.63  59 2.98  50 3.08  23 3.21  11 3.66
                             6 3.79
  44  0.622  0.100  0.415-  84 1.59 142 1.61 205 1.63 172 1.63  60 2.99  53 3.08  14 3.63   3 3.77

  45  0.617  0.099  0.915-  85 1.60 143 1.61 173 1.63 204 1.63  61 2.99  52 3.08  17 3.20  13 3.66
                             4 3.79
  46  0.617  0.600  0.415-  86 1.60 140 1.61 174 1.63 207 1.63  62 2.99  55 3.08  18 3.20  16 3.65
                             1 3.77
  47  0.617  0.600  0.915-  87 1.60 141 1.61 175 1.63 206 1.63  63 2.99  54 3.08  19 3.20  15 3.65
                             2 3.80
  48  0.327  0.198  0.077- 112 1.58  96 1.62 200 1.62 160 1.63  32 2.98  41 3.08  64 3.09  17 3.23
                            13 3.80   1 3.92   9 4.11
  49  0.327  0.201  0.584- 113 1.59  97 1.62 201 1.63 161 1.63  33 3.00  65 3.07  40 3.10  14 3.81
                             2 3.86  10 4.03
  50  0.327  0.698  0.078- 114 1.59  98 1.62 202 1.63 162 1.63  34 2.98  43 3.08  66 3.10  19 3.25
                            15 3.78   3 3.92  11 4.11
  51  0.328  0.701  0.578- 115 1.59 203 1.63  99 1.63 163 1.63  35 2.99  42 3.08  67 3.10  18 3.24
                            16 3.79   4 3.92  12 4.10
  52  0.828  0.198  0.078- 116 1.59 100 1.63 204 1.63 164 1.63  36 2.99  45 3.08  68 3.10  21 3.24
                             9 3.76   5 3.91  13 4.11
  53  0.833  0.199  0.579- 117 1.59 205 1.62 101 1.63 165 1.63  37 2.99  44 3.08  69 3.10  20 3.23
                            10 3.73   6 3.90  14 4.13
  54  0.828  0.698  0.078- 118 1.59 102 1.63 206 1.63 166 1.63  38 2.99  47 3.08  70 3.10  23 3.24
                            11 3.77   7 3.93  15 4.10
  55  0.828  0.698  0.578- 119 1.59 103 1.62 207 1.63 167 1.63  39 2.98  46 3.08  71 3.10  22 3.24
                            12 3.77   8 3.89  16 4.11
  56  0.173  0.303  0.422- 120 1.59 104 1.62 192 1.63 168 1.63  40 2.98  33 3.08  72 3.10  25 3.24
                             5 3.77   9 3.93   1 4.11
  57  0.172  0.302  0.921- 121 1.59 105 1.62 193 1.63 169 1.63  41 2.99  32 3.08  73 3.10  24 3.25
                             6 3.77  10 3.90   2 4.09
  58  0.172  0.803  0.422- 122 1.59 194 1.63 170 1.63 106 1.63  42 2.98  35 3.07  74 3.10  27 3.25
                             7 3.76  11 3.92   3 4.15
  59  0.172  0.800  0.921- 123 1.59 107 1.62 171 1.63 195 1.63  43 2.98  34 3.08  75 3.10  26 3.24
                             8 3.79  12 3.91   4 4.11
  60  0.673  0.302  0.423- 124 1.59 172 1.63 108 1.63 196 1.63  44 2.99  37 3.08  76 3.11  29 3.24
                             1 3.80  13 3.91   5 4.10
  61  0.672  0.302  0.922- 125 1.59 109 1.62 173 1.63 197 1.63  45 2.99  36 3.08  77 3.10  28 3.24
                             2 3.77  14 3.95   6 4.11
  62  0.672  0.802  0.422- 126 1.59 110 1.63 198 1.63 174 1.63  46 2.99  39 3.08  78 3.10  31 3.24
                             3 3.76  15 3.92   7 4.09
  63  0.671  0.801  0.921- 127 1.59 199 1.62 111 1.63 175 1.63  47 2.99  38 3.08  79 3.10  30 3.24
                             4 3.75  16 3.90   8 4.11
  64  0.320  0.082  0.195- 184 1.59 144 1.60 128 1.63  96 1.64  48 3.09 208 3.13  26 3.13   1 3.66
                            13 3.98   9 4.03
  65  0.321  0.084  0.702- 185 1.59 145 1.60 129 1.63  97 1.64  17 3.05  49 3.07  27 3.13   2 3.61
                            10 4.00  14 4.07
  66  0.322  0.584  0.199- 186 1.60 146 1.60 130 1.63  98 1.64  18 3.06  50 3.10  24 3.13   3 3.65
                            15 3.99  11 4.05
  67  0.323  0.585  0.699- 187 1.60 147 1.60 131 1.63  99 1.65  19 3.06  51 3.10  25 3.13   4 3.60
                            16 3.97  12 4.04
  68  0.822  0.083  0.199- 188 1.60 148 1.60 132 1.63 100 1.65  20 3.06  52 3.10  30 3.13   5 3.63
                             9 3.99  13 4.04
  69  0.823  0.084  0.700- 189 1.60 149 1.60 133 1.63 101 1.65  21 3.05  53 3.10  31 3.13   6 3.61
                            10 3.99  14 4.05
  70  0.822  0.583  0.199- 190 1.60 150 1.60 134 1.63 102 1.65  22 3.05  54 3.10  28 3.13   7 3.61
                            11 3.98  15 4.05
  71  0.822  0.583  0.700- 191 1.60 151 1.60 135 1.63 103 1.64  23 3.05  55 3.10  29 3.13   8 3.61
                            12 4.00  16 4.06
  72  0.178  0.417  0.301- 176 1.60 152 1.60 136 1.63 104 1.64  24 3.05  56 3.10  18 3.13   9 3.63
                             5 4.00   1 4.04
  73  0.178  0.417  0.800- 177 1.60 153 1.60 137 1.63 105 1.64  25 3.05  57 3.10  19 3.13  10 3.62
                             6 3.99   2 4.05
  74  0.174  0.915  0.299- 154 1.60 178 1.61 138 1.62 106 1.64  26 3.05  58 3.10  11 3.61   7 3.99
                             3 4.09
  75  0.177  0.916  0.801- 179 1.60 155 1.60 139 1.63 107 1.64  27 3.05  59 3.10  17 3.13  12 3.61
                             8 3.98   4 4.06
  76  0.677  0.417  0.301- 180 1.60 156 1.60 140 1.63 108 1.64  28 3.06  60 3.11  22 3.13  13 3.62
                             1 3.97   5 4.05
  77  0.677  0.416  0.801- 181 1.60 157 1.60 141 1.63 109 1.64  29 3.06  61 3.10  23 3.13  14 3.62
                             2 4.00   6 4.04
  78  0.680  0.915  0.300- 182 1.60 158 1.60 142 1.62 110 1.65  30 3.05  62 3.10  20 3.11  15 3.60
                             3 4.00   7 4.00
  79  0.677  0.916  0.800- 183 1.60 159 1.60 143 1.63 111 1.65  31 3.06  63 3.10  21 3.13  16 3.61
                             4 3.99   8 4.04
  80  0.011  0.074  0.424-  40 1.59  20 1.75  10 3.01   7 3.04
  81  0.009  0.075  0.924-  41 1.59  21 1.75   9 2.99   8 3.03
  82  0.010  0.576  0.424-  42 1.60  22 1.75  12 2.99   5 3.04
  83  0.009  0.575  0.924-  43 1.59  23 1.75  11 2.98   6 3.03
  84  0.517  0.073  0.428-  44 1.59 208 1.89  14 2.90   3 2.95
  85  0.510  0.074  0.925-  45 1.60  17 1.75  13 2.99   4 3.01
  86  0.509  0.576  0.426-  46 1.60  18 1.76  16 2.97   1 3.02
  87  0.509  0.576  0.925-  47 1.60  19 1.75  15 2.98   2 3.03
  88  0.490  0.425  0.076-  32 1.59  28 1.76   2 2.96  15 3.02
  89  0.490  0.424  0.576-  33 1.59  29 1.75   1 3.01  16 3.04
  90  0.490  0.924  0.076-  34 1.59  30 1.76   4 2.99  13 3.04
  91  0.490  0.927  0.576-  35 1.60  31 1.76   3 2.99  14 3.02
  92  0.990  0.425  0.076-  36 1.60  24 1.76   6 2.99  11 3.01
  93  0.992  0.427  0.576-  37 1.60  25 1.76   5 2.98  12 3.00
  94  0.989  0.924  0.073-  38 1.59  26 1.75   8 2.98   9 3.04
  95  0.990  0.923  0.575-  39 1.59  27 1.75   7 2.97  10 3.04
  96  0.352  0.172  0.166-  48 1.62  64 1.64   1 2.99  13 3.41
  97  0.348  0.178  0.676-  49 1.62  65 1.64   2 2.87  14 3.58
  98  0.354  0.672  0.168-  50 1.62  66 1.64   3 2.99  15 3.39
  99  0.354  0.675  0.668-  51 1.63  67 1.65   4 2.95  16 3.39
 100  0.854  0.172  0.169-  52 1.63  68 1.65   5 2.97   9 3.39
 101  0.858  0.172  0.669-  53 1.63  69 1.65   6 2.96  10 3.36
 102  0.854  0.672  0.168-  54 1.63  70 1.65   7 2.98  11 3.39
 103  0.854  0.671  0.668-  55 1.62  71 1.64   8 2.96  12 3.39
 104  0.146  0.329  0.332-  56 1.62  72 1.64   9 2.98   5 3.39
 105  0.146  0.328  0.831-  57 1.62  73 1.64  10 2.96   6 3.40
 106  0.143  0.828  0.332-  58 1.63  74 1.64  11 2.99   7 3.37
 107  0.145  0.827  0.832-  59 1.62  75 1.64  12 2.97   8 3.38
 108  0.647  0.328  0.333-  60 1.63  76 1.64  13 2.97   1 3.40
 109  0.646  0.327  0.832-  61 1.62  77 1.64  14 3.00   2 3.40
 110  0.647  0.827  0.332-  62 1.63  78 1.65  15 2.97   3 3.39
 111  0.645  0.827  0.831-  63 1.63  79 1.65  16 2.96   4 3.38
 112  0.385  0.159  0.008-  48 1.58  17 1.74  13 3.08
 113  0.389  0.158  0.521-  49 1.59 208 1.85  14 2.91
 114  0.385  0.660  0.008-  50 1.59  19 1.74  15 3.07
 115  0.385  0.661  0.509-  51 1.59  18 1.74  16 3.07
 116  0.885  0.158  0.008-  52 1.59  21 1.74   9 3.05
 117  0.890  0.159  0.509-  53 1.59  20 1.74  10 3.02
 118  0.885  0.659  0.009-  54 1.59  23 1.74  11 3.05
 119  0.885  0.659  0.508-  55 1.59  22 1.74  12 3.06
 120  0.115  0.342  0.492-  56 1.59  25 1.74   5 3.06
 121  0.115  0.341  0.992-  57 1.59  24 1.74   6 3.06
 122  0.115  0.841  0.492-  58 1.59  27 1.74   7 3.06
 123  0.114  0.838  0.991-  59 1.59  26 1.74   8 3.08
 124  0.615  0.340  0.492-  60 1.59  29 1.74   1 3.09
 125  0.615  0.341  0.993-  61 1.59  28 1.74   2 3.06
 126  0.614  0.842  0.491-  62 1.59  31 1.74   3 3.04
 127  0.614  0.841  0.991-  63 1.59  30 1.74   4 3.03
 128  0.373  0.003  0.153-  34 1.61  64 1.63  13 3.33
 129  0.373  0.007  0.653-  35 1.61  65 1.63  14 3.34
 130  0.374  0.503  0.154-  32 1.61  66 1.63  15 3.34
 131  0.375  0.506  0.653-  33 1.61  67 1.63  16 3.29
 132  0.874  0.003  0.154-  38 1.61  68 1.63   9 3.33
 133  0.875  0.003  0.656-  39 1.61  69 1.63  10 3.35
 134  0.874  0.503  0.154-  36 1.61  70 1.63  11 3.32
 135  0.875  0.503  0.656-  37 1.61  71 1.63  12 3.35
 136  0.126  0.498  0.345-  42 1.61  72 1.63   5 3.35
 137  0.125  0.496  0.846-  43 1.61  73 1.63   6 3.32
 138  0.128  0.999  0.345-  40 1.61  74 1.62   7 3.41
 139  0.126  0.997  0.845-  41 1.61  75 1.63   8 3.34
 140  0.625  0.497  0.347-  46 1.61  76 1.63   1 3.31
 141  0.626  0.497  0.846-  47 1.61  77 1.63   2 3.34
 142  0.632  0.998  0.345-  44 1.61  78 1.62   3 3.37
 143  0.626  0.997  0.846-  45 1.61  79 1.63   4 3.33
 144  0.370  0.138  0.312-  64 1.60 208 1.82   1 2.95
 145  0.373  0.135  0.817-  65 1.60  17 1.74   2 3.00
 146  0.373  0.637  0.315-  66 1.60  18 1.75   3 3.00
 147  0.374  0.638  0.815-  67 1.60  19 1.75   4 2.94
 148  0.873  0.136  0.316-  68 1.60  20 1.75   5 2.98
 149  0.872  0.137  0.816-  69 1.60  21 1.75   6 2.96
 150  0.873  0.637  0.316-  70 1.60  22 1.75   7 2.94
 151  0.872  0.637  0.816-  71 1.60  23 1.75   8 2.96
 152  0.128  0.364  0.184-  72 1.60  24 1.75   9 2.96
 153  0.128  0.364  0.684-  73 1.60  25 1.75  10 2.99
 154  0.124  0.862  0.183-  74 1.60  26 1.75  11 2.97
 155  0.127  0.861  0.684-  75 1.60  27 1.75  12 2.94
 156  0.627  0.363  0.185-  76 1.60  28 1.75  13 2.97
 157  0.627  0.363  0.685-  77 1.60  29 1.75  14 2.95
 158  0.629  0.862  0.184-  78 1.60  30 1.75  15 2.94
 159  0.627  0.864  0.684-  79 1.60  31 1.75  16 2.98
 160  0.364  0.320  0.127-  32 1.63  48 1.63   1 3.44
 161  0.363  0.323  0.629-  33 1.63  49 1.63   2 3.46
 162  0.363  0.820  0.128-  34 1.63  50 1.63   3 3.44
 163  0.363  0.823  0.627-  35 1.63  51 1.63   4 3.48
 164  0.864  0.320  0.128-  36 1.63  52 1.63   5 3.45
 165  0.869  0.321  0.629-  37 1.63  53 1.63   6 3.44
 166  0.864  0.820  0.127-  38 1.63  54 1.63   7 3.48
 167  0.864  0.820  0.629-  39 1.63  55 1.63   8 3.41
 168  0.137  0.181  0.372-  40 1.62  56 1.63   9 3.46
 169  0.135  0.180  0.871-  41 1.63  57 1.63  10 3.42
 170  0.136  0.681  0.372-  58 1.63  42 1.63  11 3.45
 171  0.136  0.678  0.871-  43 1.63  59 1.63  12 3.44
 172  0.638  0.180  0.373-  60 1.63  44 1.63  13 3.44
 173  0.635  0.179  0.873-  45 1.63  61 1.63  14 3.51
 174  0.636  0.680  0.373-  46 1.63  62 1.63  15 3.47
 175  0.636  0.679  0.872-  47 1.63  63 1.63  16 3.44
 176  0.298  0.469  0.344-  72 1.60  18 1.75   1 2.97
 177  0.298  0.469  0.843-  73 1.60  19 1.74   2 2.98
 178  0.296  0.963  0.340-  74 1.61 208 1.82   3 2.94
 179  0.298  0.966  0.844-  75 1.60  17 1.74   4 2.97
 180  0.798  0.468  0.344-  76 1.60  22 1.74   5 2.98
 181  0.798  0.468  0.844-  77 1.60  23 1.74   6 2.97
 182  0.801  0.966  0.343-  78 1.60  20 1.75   7 2.92
 183  0.798  0.968  0.843-  79 1.60  21 1.74   8 2.97
 184  0.200  0.030  0.153-  64 1.59  26 1.74   9 2.98
 185  0.201  0.031  0.659-  65 1.59  27 1.74  10 2.96
 186  0.202  0.532  0.157-  66 1.60  24 1.74  11 2.97
 187  0.203  0.533  0.656-  67 1.60  25 1.74  12 2.97
 188  0.702  0.031  0.156-  68 1.60  30 1.75  13 2.97
 189  0.703  0.033  0.656-  69 1.60  31 1.75  14 2.97
 190  0.702  0.532  0.157-  70 1.60  28 1.74  15 2.97
 191  0.702  0.531  0.656-  71 1.60  29 1.74  16 2.98
 192  0.295  0.350  0.478-  56 1.63  33 1.63   1 3.06
 193  0.294  0.349  0.977-  57 1.63  32 1.63   2 3.02
 194  0.294  0.852  0.477-  58 1.63  35 1.63   3 3.07
 195  0.294  0.848  0.977-  59 1.63  34 1.63   4 3.05
 196  0.795  0.350  0.479-  60 1.63  37 1.63   5 3.05
 197  0.794  0.349  0.978-  61 1.63  36 1.63   6 3.06
 198  0.794  0.849  0.479-  62 1.63  39 1.63   7 3.04
 199  0.794  0.850  0.977-  63 1.62  38 1.63   8 3.06
 200  0.205  0.151  0.021-  48 1.62  41 1.63   9 3.05
 201  0.205  0.152  0.523-  49 1.63  40 1.63  10 3.04
 202  0.205  0.650  0.022-  50 1.63  43 1.63  11 3.05
 203  0.205  0.651  0.522-  51 1.63  42 1.63  12 3.05
 204  0.705  0.150  0.023-  52 1.63  45 1.63  13 3.05
 205  0.711  0.151  0.522-  53 1.62  44 1.63  14 3.07
 206  0.705  0.651  0.022-  54 1.63  47 1.63  15 3.04
 207  0.705  0.650  0.523-  55 1.63  46 1.63  16 3.05
 208  0.391  0.089  0.399- 178 1.82 144 1.82 113 1.85  84 1.89  64 3.13   3 3.68  14 3.68   1 4.27



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)
     0.430214322  0.352468942  0.360724642
     0.430448675  0.352366352  0.863847958
     0.432829950  0.854301467  0.361947341
     0.430972685  0.851397560  0.862277368
     0.930360808  0.351744261  0.362048046
     0.930161887  0.351496369  0.861445280
     0.929439896  0.850639511  0.362941390
     0.929410579  0.851056482  0.860321991
     0.069337082  0.148596843  0.137575091
     0.070770540  0.148078633  0.638997764
     0.068728297  0.647162735  0.137534587
     0.069934716  0.648499971  0.638097532
     0.570305069  0.148314096  0.139510870
     0.571072142  0.148776972  0.635904967
     0.569699211  0.648210652  0.137777445
     0.569268158  0.648409350  0.638419926
     0.391218462  0.085638485  0.897656235
     0.391505511  0.588912596  0.397565661
     0.391350455  0.588301373  0.896558155
     0.892688646  0.086329882  0.396558589
     0.890861922  0.087230800  0.896850001
     0.891297214  0.587712779  0.396984906
     0.890984894  0.587328618  0.897111144
     0.108756540  0.412656350  0.102888814
     0.109476285  0.413798824  0.603220745
     0.106590497  0.910571680  0.100854411
     0.107876833  0.911167703  0.603488893
     0.608622560  0.412476849  0.103694701
     0.608812238  0.411927965  0.603367083
     0.608947380  0.911536300  0.102857057
     0.608453949  0.913714705  0.602836882
     0.382717528  0.400392197  0.085102537
     0.382974798  0.401261914  0.585835180
     0.382459509  0.899253722  0.084741399
     0.382327198  0.902871107  0.584984460
     0.882731469  0.400007179  0.085436844
     0.884366390  0.400760776  0.586299556
     0.882152295  0.899875021  0.084451224
     0.882551074  0.899523763  0.586173757
     0.118215004  0.101123034  0.414793099
     0.116368740  0.099591136  0.913296585
     0.117231230  0.600542551  0.414385783
     0.116721166  0.599213080  0.914286443
     0.622335880  0.099573785  0.415439218
     0.617019612  0.099429216  0.915306995
     0.616937241  0.599859180  0.415406203
     0.617013366  0.599903394  0.914540453
     0.327037900  0.198402006  0.076699840
     0.326775873  0.200919586  0.584126223
     0.327258034  0.697974908  0.077782187
     0.327724875  0.700549442  0.578214691
     0.827853665  0.197985664  0.078413002
     0.832824242  0.198552386  0.579092803
     0.827676067  0.698177750  0.078161094
     0.827760474  0.697635384  0.578365039
     0.172740837  0.302974346  0.422134705
     0.172060029  0.301876769  0.921378607
     0.171751606  0.802511610  0.421857880
     0.171792447  0.800378764  0.921270205
     0.673022050  0.301669712  0.422815624
     0.671824692  0.301536564  0.922343603
     0.671976935  0.801802422  0.422138858
     0.671417023  0.801475444  0.921046276
     0.320066118  0.081885100  0.195317797
     0.320724050  0.084488970  0.701734372
     0.322393560  0.583697893  0.199351246
     0.323215309  0.585259036  0.699153965
     0.822404502  0.083104982  0.199395512
     0.823403757  0.083710229  0.699887019
     0.822353052  0.583444318  0.199488314
     0.822434611  0.582993362  0.699825891
     0.177845789  0.417407169  0.300647811
     0.177657310  0.416754537  0.800232355
     0.174416177  0.915121194  0.298552822
     0.176991433  0.915575635  0.800598858
     0.677497009  0.416620859  0.301398021
     0.677400523  0.416283446  0.801116701
     0.680449258  0.915288155  0.299759632
     0.677192131  0.916424815  0.800072506
     0.010617939  0.073963958  0.423568109
     0.009063249  0.074539971  0.923639572
     0.009669644  0.575516897  0.424243780
     0.009238446  0.574873185  0.924302239
     0.516982362  0.072874389  0.428002177
     0.509595993  0.073566863  0.925405487
     0.509442424  0.575604162  0.425543055
     0.509494372  0.575585306  0.924576140
     0.490480812  0.425285404  0.075672511
     0.490472026  0.424169628  0.575773656
     0.490449818  0.923726379  0.075849898
     0.490403285  0.927002474  0.576028423
     0.990303135  0.424854422  0.075500731
     0.991530824  0.427045986  0.575706799
     0.989115219  0.924094662  0.073341210
     0.989693246  0.923457831  0.575497127
     0.352274349  0.171666835  0.165897646
     0.347901005  0.178107315  0.676016334
     0.354023168  0.672233730  0.167709576
     0.354224717  0.674816412  0.668429038
     0.854065196  0.172429451  0.168627226
     0.857833311  0.172461457  0.669030618
     0.853686625  0.672408994  0.168214976
     0.854425055  0.671300504  0.667944687
     0.146265144  0.328690728  0.332130090
     0.146424279  0.327706916  0.831381787
     0.143323278  0.827882276  0.331530415
     0.144622589  0.827003846  0.831992143
     0.646661435  0.327825234  0.332938213
     0.645562834  0.327489686  0.832442770
     0.647229290  0.827186135  0.331712238
     0.645340030  0.827061723  0.830831641
     0.385232764  0.158741748  0.008067540
     0.389015270  0.158140074  0.521134725
     0.384727090  0.659505299  0.007700384
     0.385413331  0.661448849  0.508528773
     0.885110970  0.158291632  0.008477084
     0.890056161  0.158652639  0.509271750
     0.885197692  0.658569320  0.008541075
     0.885061596  0.658992917  0.508195284
     0.115289181  0.342137898  0.491929424
     0.114976990  0.341495409  0.991521391
     0.114623458  0.841091490  0.492176624
     0.113789325  0.838127046  0.990901317
     0.614732317  0.340013544  0.492123670
     0.614872427  0.341145897  0.992572543
     0.613975827  0.841652340  0.491255040
     0.613867093  0.840696397  0.990775299
     0.373378513  0.002678229  0.152562342
     0.373250840  0.006527682  0.652719959
     0.373789093  0.503275380  0.153851926
     0.375338066  0.505566160  0.653498194
     0.874335872  0.003227833  0.153842628
     0.874747849  0.002691442  0.655796192
     0.874089905  0.503206383  0.154266324
     0.874684991  0.502770904  0.656056714
     0.125844920  0.497565707  0.345231639
     0.125147275  0.495979737  0.845632187
     0.128217522  0.999125749  0.345499278
     0.125635825  0.996560938  0.844971750
     0.625394984  0.496538037  0.346612122
     0.625664082  0.496643864  0.846006140
     0.631606227  0.997884515  0.344584298
     0.625960684  0.996705421  0.846108747
     0.369845957  0.138126898  0.311868715
     0.372517813  0.135306448  0.817349120
     0.373177915  0.637214649  0.315465225
     0.373694021  0.637873548  0.815319803
     0.872688172  0.135864348  0.315545206
     0.872425437  0.137158685  0.816136477
     0.872916378  0.636980641  0.315663515
     0.872097394  0.636874206  0.816051637
     0.127723415  0.363639077  0.184420012
     0.127637286  0.364007770  0.684114128
     0.123824067  0.861810710  0.182742909
     0.126659554  0.861401591  0.684364818
     0.626751949  0.363343647  0.185213264
     0.627480135  0.363057247  0.684945582
     0.629444807  0.861513971  0.183518750
     0.626703916  0.864042141  0.683980290
     0.363767399  0.320459651  0.127277489
     0.362632359  0.322676334  0.629412985
     0.362956379  0.820093530  0.127715951
     0.362575856  0.822615188  0.627001705
     0.864099759  0.320085536  0.127766020
     0.868577864  0.320606941  0.628576315
     0.863938400  0.820245173  0.127106312
     0.863743412  0.819698969  0.628574719
     0.136678669  0.180910653  0.372472867
     0.135001491  0.179615656  0.871094205
     0.136354124  0.680535570  0.372161156
     0.136146654  0.678355965  0.871226459
     0.638202579  0.179819563  0.372984224
     0.635342149  0.179483122  0.873194924
     0.635783942  0.679716655  0.373095592
     0.635730083  0.679428560  0.871786336
     0.298271637  0.469284813  0.344097749
     0.298007005  0.468930332  0.843201914
     0.296010615  0.963192173  0.339707220
     0.297559996  0.966300897  0.843991747
     0.797907210  0.468308328  0.343726479
     0.797865085  0.467780672  0.843969954
     0.801072441  0.965676124  0.342765333
     0.797664171  0.967621087  0.842913234
     0.199909490  0.029707556  0.152906395
     0.200537929  0.030944682  0.658689701
     0.201912600  0.532301869  0.156683012
     0.202862194  0.533213454  0.656452327
     0.701974373  0.031264389  0.156348264
     0.702840453  0.032736047  0.656001934
     0.701954638  0.531962142  0.157053415
     0.701990246  0.531411463  0.656396301
     0.295088917  0.350296915  0.478086754
     0.294497731  0.349259242  0.977473229
     0.294206434  0.851585211  0.477088199
     0.294240597  0.848480547  0.977181483
     0.795390769  0.350224105  0.479310027
     0.794293515  0.349142632  0.978066420
     0.794173765  0.849362262  0.478931985
     0.793642706  0.849553620  0.977294823
     0.204795153  0.150985838  0.020749842
     0.205410223  0.151771435  0.522671280
     0.204871735  0.650029993  0.021878285
     0.205350184  0.651325604  0.521929970
     0.705484534  0.150212147  0.022683597
     0.711280046  0.150860457  0.522361982
     0.705303475  0.650662100  0.022039446
     0.705339296  0.650116596  0.522727212
     0.390684658  0.089326664  0.398913581

  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 =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    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= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =    150    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    150    inner block; outer block 
   IBRION =      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 =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

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

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


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

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

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          205
 real space projection scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430



 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) 
   0.43021432  0.35246894  0.36072464
   0.43044868  0.35236635  0.86384796
   0.43282995  0.85430147  0.36194734
   0.43097269  0.85139756  0.86227737
   0.93036081  0.35174426  0.36204805
   0.93016189  0.35149637  0.86144528
   0.92943990  0.85063951  0.36294139
   0.92941058  0.85105648  0.86032199
   0.06933708  0.14859684  0.13757509
   0.07077054  0.14807863  0.63899776
   0.06872830  0.64716273  0.13753459
   0.06993472  0.64849997  0.63809753
   0.57030507  0.14831410  0.13951087
   0.57107214  0.14877697  0.63590497
   0.56969921  0.64821065  0.13777744
   0.56926816  0.64840935  0.63841993
   0.39121846  0.08563848  0.89765624
   0.39150551  0.58891260  0.39756566
   0.39135045  0.58830137  0.89655816
   0.89268865  0.08632988  0.39655859
   0.89086192  0.08723080  0.89685000
   0.89129721  0.58771278  0.39698491
   0.89098489  0.58732862  0.89711114
   0.10875654  0.41265635  0.10288881
   0.10947629  0.41379882  0.60322074
   0.10659050  0.91057168  0.10085441
   0.10787683  0.91116770  0.60348889
   0.60862256  0.41247685  0.10369470
   0.60881224  0.41192797  0.60336708
   0.60894738  0.91153630  0.10285706
   0.60845395  0.91371471  0.60283688
   0.38271753  0.40039220  0.08510254
   0.38297480  0.40126191  0.58583518
   0.38245951  0.89925372  0.08474140
   0.38232720  0.90287111  0.58498446
   0.88273147  0.40000718  0.08543684
   0.88436639  0.40076078  0.58629956
   0.88215230  0.89987502  0.08445122
   0.88255107  0.89952376  0.58617376
   0.11821500  0.10112303  0.41479310
   0.11636874  0.09959114  0.91329658
   0.11723123  0.60054255  0.41438578
   0.11672117  0.59921308  0.91428644
   0.62233588  0.09957379  0.41543922
   0.61701961  0.09942922  0.91530700
   0.61693724  0.59985918  0.41540620
   0.61701337  0.59990339  0.91454045
   0.32703790  0.19840201  0.07669984
   0.32677587  0.20091959  0.58412622
   0.32725803  0.69797491  0.07778219
   0.32772487  0.70054944  0.57821469
   0.82785366  0.19798566  0.07841300
   0.83282424  0.19855239  0.57909280
   0.82767607  0.69817775  0.07816109
   0.82776047  0.69763538  0.57836504
   0.17274084  0.30297435  0.42213471
   0.17206003  0.30187677  0.92137861
   0.17175161  0.80251161  0.42185788
   0.17179245  0.80037876  0.92127020
   0.67302205  0.30166971  0.42281562
   0.67182469  0.30153656  0.92234360
   0.67197694  0.80180242  0.42213886
   0.67141702  0.80147544  0.92104628
   0.32006612  0.08188510  0.19531780
   0.32072405  0.08448897  0.70173437
   0.32239356  0.58369789  0.19935125
   0.32321531  0.58525904  0.69915396
   0.82240450  0.08310498  0.19939551
   0.82340376  0.08371023  0.69988702
   0.82235305  0.58344432  0.19948831
   0.82243461  0.58299336  0.69982589
   0.17784579  0.41740717  0.30064781
   0.17765731  0.41675454  0.80023236
   0.17441618  0.91512119  0.29855282
   0.17699143  0.91557564  0.80059886
   0.67749701  0.41662086  0.30139802
   0.67740052  0.41628345  0.80111670
   0.68044926  0.91528815  0.29975963
   0.67719213  0.91642481  0.80007251
   0.01061794  0.07396396  0.42356811
   0.00906325  0.07453997  0.92363957
   0.00966964  0.57551690  0.42424378
   0.00923845  0.57487319  0.92430224
   0.51698236  0.07287439  0.42800218
   0.50959599  0.07356686  0.92540549
   0.50944242  0.57560416  0.42554306
   0.50949437  0.57558531  0.92457614
   0.49048081  0.42528540  0.07567251
   0.49047203  0.42416963  0.57577366
   0.49044982  0.92372638  0.07584990
   0.49040328  0.92700247  0.57602842
   0.99030314  0.42485442  0.07550073
   0.99153082  0.42704599  0.57570680
   0.98911522  0.92409466  0.07334121
   0.98969325  0.92345783  0.57549713
   0.35227435  0.17166683  0.16589765
   0.34790100  0.17810731  0.67601633
   0.35402317  0.67223373  0.16770958
   0.35422472  0.67481641  0.66842904
   0.85406520  0.17242945  0.16862723
   0.85783331  0.17246146  0.66903062
   0.85368663  0.67240899  0.16821498
   0.85442506  0.67130050  0.66794469
   0.14626514  0.32869073  0.33213009
   0.14642428  0.32770692  0.83138179
   0.14332328  0.82788228  0.33153042
   0.14462259  0.82700385  0.83199214
   0.64666143  0.32782523  0.33293821
   0.64556283  0.32748969  0.83244277
   0.64722929  0.82718614  0.33171224
   0.64534003  0.82706172  0.83083164
   0.38523276  0.15874175  0.00806754
   0.38901527  0.15814007  0.52113472
   0.38472709  0.65950530  0.00770038
   0.38541333  0.66144885  0.50852877
   0.88511097  0.15829163  0.00847708
   0.89005616  0.15865264  0.50927175
   0.88519769  0.65856932  0.00854108
   0.88506160  0.65899292  0.50819528
   0.11528918  0.34213790  0.49192942
   0.11497699  0.34149541  0.99152139
   0.11462346  0.84109149  0.49217662
   0.11378932  0.83812705  0.99090132
   0.61473232  0.34001354  0.49212367
   0.61487243  0.34114590  0.99257254
   0.61397583  0.84165234  0.49125504
   0.61386709  0.84069640  0.99077530
   0.37337851  0.00267823  0.15256234
   0.37325084  0.00652768  0.65271996
   0.37378909  0.50327538  0.15385193
   0.37533807  0.50556616  0.65349819
   0.87433587  0.00322783  0.15384263
   0.87474785  0.00269144  0.65579619
   0.87408990  0.50320638  0.15426632
   0.87468499  0.50277090  0.65605671
   0.12584492  0.49756571  0.34523164
   0.12514727  0.49597974  0.84563219
   0.12821752  0.99912575  0.34549928
   0.12563582  0.99656094  0.84497175
   0.62539498  0.49653804  0.34661212
   0.62566408  0.49664386  0.84600614
   0.63160623  0.99788452  0.34458430
   0.62596068  0.99670542  0.84610875
   0.36984596  0.13812690  0.31186872
   0.37251781  0.13530645  0.81734912
   0.37317792  0.63721465  0.31546523
   0.37369402  0.63787355  0.81531980
   0.87268817  0.13586435  0.31554521
   0.87242544  0.13715869  0.81613648
   0.87291638  0.63698064  0.31566351
   0.87209739  0.63687421  0.81605164
   0.12772341  0.36363908  0.18442001
   0.12763729  0.36400777  0.68411413
   0.12382407  0.86181071  0.18274291
   0.12665955  0.86140159  0.68436482
   0.62675195  0.36334365  0.18521326
   0.62748014  0.36305725  0.68494558
   0.62944481  0.86151397  0.18351875
   0.62670392  0.86404214  0.68398029
   0.36376740  0.32045965  0.12727749
   0.36263236  0.32267633  0.62941298
   0.36295638  0.82009353  0.12771595
   0.36257586  0.82261519  0.62700171
   0.86409976  0.32008554  0.12776602
   0.86857786  0.32060694  0.62857632
   0.86393840  0.82024517  0.12710631
   0.86374341  0.81969897  0.62857472
   0.13667867  0.18091065  0.37247287
   0.13500149  0.17961566  0.87109421
   0.13635412  0.68053557  0.37216116
   0.13614665  0.67835597  0.87122646
   0.63820258  0.17981956  0.37298422
   0.63534215  0.17948312  0.87319492
   0.63578394  0.67971666  0.37309559
   0.63573008  0.67942856  0.87178634
   0.29827164  0.46928481  0.34409775
   0.29800700  0.46893033  0.84320191
   0.29601061  0.96319217  0.33970722
   0.29756000  0.96630090  0.84399175
   0.79790721  0.46830833  0.34372648
   0.79786509  0.46778067  0.84396995
   0.80107244  0.96567612  0.34276533
   0.79766417  0.96762109  0.84291323
   0.19990949  0.02970756  0.15290639
   0.20053793  0.03094468  0.65868970
   0.20191260  0.53230187  0.15668301
   0.20286219  0.53321345  0.65645233
   0.70197437  0.03126439  0.15634826
   0.70284045  0.03273605  0.65600193
   0.70195464  0.53196214  0.15705342
   0.70199025  0.53141146  0.65639630
   0.29508892  0.35029692  0.47808675
   0.29449773  0.34925924  0.97747323
   0.29420643  0.85158521  0.47708820
   0.29424060  0.84848055  0.97718148
   0.79539077  0.35022411  0.47931003
   0.79429351  0.34914263  0.97806642
   0.79417376  0.84936226  0.47893199
   0.79364271  0.84955362  0.97729482
   0.20479515  0.15098584  0.02074984
   0.20541022  0.15177143  0.52267128
   0.20487173  0.65002999  0.02187829
   0.20535018  0.65132560  0.52192997
   0.70548453  0.15021215  0.02268360
   0.71128005  0.15086046  0.52236198
   0.70530348  0.65066210  0.02203945
   0.70533930  0.65011660  0.52272721
   0.39068466  0.08932666  0.39891358

 position of ions in cartesian coordinates  (Angst):
   3.60175575  2.66589303  4.96275087
   1.60877044 -1.00947716 11.88458371
   1.82776116 10.20279843  4.97957243
  -0.17469203  6.50570280 11.86297596
  10.92655073  2.64533277  4.98095789
   8.94252903 -1.00501426 11.85152833
   9.11263016 10.14047663  4.99324828
   7.13670219  6.51485241 11.83607443
  -0.06538221  1.22980588  1.89272044
  -2.03255351 -2.43939564  8.79115630
  -1.86983742  8.72681634  1.89216320
  -3.84360571  5.09179211  8.77877116
   7.26742611  1.21141920  1.91935236
   5.30691563 -2.40631128  8.74860645
   5.46493994  8.74080004  1.89550437
   3.47096676  5.08807535  8.78320656
   1.86052745 -5.26701553 12.34970874
   2.03683020  5.95217695  5.46959952
   0.05636610  2.29932211 12.33460165
  11.19361613 -1.59758324  5.45574450
   9.17805970 -5.23718543 12.33861678
   9.36569588  5.93837654  5.46160966
   7.37761039  2.28065728 12.34220952
  -0.30127139  5.45363248  1.41551614
  -2.28055140  1.81736659  8.29894586
  -2.11828484 12.95542027  1.38752738
  -4.09643413  9.29412430  8.30263498
   7.01950491  5.44504880  1.42660330
   5.04116852  1.78816675  8.30095915
   5.23011357 12.95530144  1.41507923
   3.23072610  9.33718346  8.29366479
   3.82717858  5.39909799  1.17081740
   1.84051508  1.75580475  8.05976003
   2.02807001 12.90289503  1.16584896
   0.02774564  9.30449220  8.04805606
  11.15273382  5.39086751  1.17541671
   9.18615574  1.74487846  8.06614878
   9.34777412 12.91435611  1.16185681
   7.36365277  9.24547538  8.06441808
  -0.27852327 -1.50829431  5.70660990
  -2.27850776 -5.17142218 12.56488439
  -2.09009102  6.00423020  5.70100616
  -4.07677357  2.33394391 12.57850258
   7.11015669 -1.53630768  5.71549903
   5.04892327 -5.18853701 12.59254306
   5.22930442  5.98650351  5.71504481
   3.24930395  2.34246907 12.58199719
   3.77230111  2.42321771  1.05521540
   1.74552845 -1.24417531  8.03624866
   1.97190670  9.92717104  1.07010603
  -0.01663555  6.31170400  7.95491942
  11.10424398  2.40444779  1.07878461
   9.18793420 -1.24301560  7.96700024
   9.30108781  9.92745428  1.07531893
   7.31907599  6.26678874  7.95698787
  -0.23583812  1.47324582  5.80761371
  -2.22325085 -2.18875789 12.67607463
  -2.04842780  8.98658801  5.80380523
  -4.02220764  5.30778757 12.67458327
   7.09556938  1.44865652  5.81698160
   5.09598785 -2.20091984 12.68935078
   5.28160362  8.97387254  5.80767084
   3.29452203  5.32591299 12.67150252
   3.61905306 -0.19494875  2.68712878
   1.60945526 -3.85367061  9.65426938
   1.82975219  7.32113576  2.74261986
  -0.14744101  3.69502953  9.61876884
  10.95802555 -0.20638156  2.74322887
   8.98414214 -3.85189074  9.62885400
   9.15481910  7.31632198  2.74450561
   7.17190597  3.65605515  9.62801302
  -0.09104774  4.08102395  4.13623028
  -2.07420207  0.42322329 11.00937767
  -1.92560772 11.58022719  4.10740799
  -3.88202823  7.92109919 11.01441991
   7.22898815  4.06372249  4.14655146
   5.24551388  0.40968216 11.02154426
   5.48268058 11.57392554  4.12401095
   3.44523364  7.93771137 11.00717851
  -1.79188952 -1.98074882  5.82733408
  -3.80141737 -5.62363039 12.70718037
  -3.61491964  5.55594701  5.83662978
  -5.60354295  1.89481993 12.71629716
   5.61297051 -2.02950993  5.88833678
   3.52817503 -5.65115737 12.73147535
   3.70157168  5.54777181  5.85450485
   1.72184567  1.90352773 12.72006542
   5.35374069  5.84226457  1.04108170
   3.37283680  2.17372757  7.92133634
   3.55733560 13.33580566  1.04352213
   1.55975327  9.73274225  7.92484135
  12.67866272  5.83703844  1.03871839
  10.70354537  2.21746629  7.92041653
  10.87170399 13.35966192  1.00900829
   8.88951729  9.68332257  7.91753193
   3.88431559  1.36988665  2.28237439
   1.77249535 -2.25817878  9.30044765
   2.09984166  8.88345876  2.30730244
   0.10624450  5.26601887  9.19606371
  11.22226375  1.36142227  2.31992722
   9.29136012 -2.29206306  9.20434008
   9.41756510  8.88240368  2.31425558
   7.44905625  5.21668847  9.18940015
  -0.35913680  2.51714916  4.56935486
  -2.33468456 -1.14320084 11.43792302
  -2.19780723 10.02765043  4.56110469
  -4.16183267  6.36004930 11.44632014
   6.97187016  2.49823416  4.58047279
   4.97455742 -1.15421458 11.45251974
   5.18649488 10.01585518  4.56360616
   3.17836666  6.36939360 11.43035426
   5.04012189  2.32801991  0.11099101
   3.06145156 -1.42746534  7.16962888
   3.23055835  9.86046081  0.10593978
   1.24593189  6.23261519  6.99619965
  12.36362440  2.31826121  0.11662540
  10.44722777 -1.33313418  7.00642132
  10.56277862  9.84024815  0.11750578
   8.57623897  6.19812158  6.99161159
  -1.49559487  1.55248686  6.76783034
  -3.48062766 -2.10521549 13.64107985
  -3.30342250  9.05322615  6.77123126
  -5.28429696  5.36694247 13.63254904
   5.82841823  1.51912549  6.77050272
   3.84021855 -2.11814650 13.65554131
   4.01401793  9.06838886  6.75855236
   2.03337949  5.40649685 13.63081532
   4.85507920 -1.07374529  2.09891093
   2.85432605 -4.66803470  8.97994251
   3.05296340  6.44409596  2.11665268
   1.08441742  2.83010337  8.99064925
  12.18733543 -1.07482983  2.11652476
  10.20315733 -4.74818132  9.02226447
  10.38126539  6.44003252  2.12235385
   8.40005408  2.76938991  9.02584867
  -1.31854332  4.96077944  4.74960237
  -3.30903415  1.28298607 11.63397613
  -3.09132654 12.50056152  4.75328448
  -5.10221099  8.81482662 11.62489001
   5.99837847  4.93524646  4.76859468
   4.01995229  1.29024165 11.63912087
   4.29171296 12.48857887  4.74069643
   2.22280656  8.80869676 11.64053251
   3.68322370 -0.20032542  4.29060441
   1.72638342 -3.93377442 11.24486543
   1.92018854  7.27797438  4.34008421
  -0.05843870  3.63792283 11.21694665
  11.04371275 -0.26119227  4.34118456
   9.04846258 -3.89706838 11.22818222
   9.24170379  7.27300779  4.34281222
   7.24415572  3.61755228 11.22701502
  -0.17042871  4.12123722  2.53720003
  -2.15619696  0.47799367  9.41185489
  -2.01517727 11.62426989  2.51412691
  -3.96299168  7.95525389  9.41530381
   7.13854563  4.11100260  2.54811338
   5.16691542  0.45762975  9.42329380
   5.39045052 11.61414273  2.52480072
   3.35496489  7.99776653  9.41001358
   3.67005984  3.88922439  1.75104885
   1.65257918  0.25594120  8.65929153
   1.85689424 11.39879628  1.75708109
  -0.13932073  7.79090779  8.62611781
  10.99962875  3.88003172  1.75776992
   9.07574929  0.23093404  8.64778087
   9.19844584 11.40552807  1.74869384
   7.20733617  7.73557167  8.64775890
  -0.12743294  0.00046091  5.12437974
  -2.12626120 -3.65996534 11.98427560
  -1.93046185  7.51537583  5.12009130
  -3.90633391  3.83840627 11.98609512
   7.22208463 -0.01967928  5.13141484
   5.19616074 -3.67729772 12.01317671
   5.38571666  7.49623888  5.13294702
   3.40676892  3.85044616 11.99379775
   1.31396861  4.54381186  4.73400263
  -0.66946875  0.89400211 11.60054110
  -0.48064979 12.00253809  4.67359894
  -2.47054405  8.36697580 11.61140740
   8.63891113  4.53183992  4.72889479
   6.65483568  0.87110691 11.61110758
   6.89771647 12.01755769  4.71567162
   4.85579865  8.39470226 11.59656952
   2.21493938 -0.66982954  2.10364432
   0.21234543 -4.34447838  9.06207258
   0.41909134  6.85988172  2.15560198
  -1.55375676  3.22425229  9.03129140
   9.55121486 -0.67155281  2.15099661
   7.57558497 -4.29791622  9.02509501
   7.74475184  6.85206870  2.16069789
   5.76547239  3.19756565  9.03052062
   1.16412798  1.77625014  6.57738668
  -0.82275334 -1.88589391 13.44780909
  -0.65034013  9.32119192  6.56364884
  -2.62342017  5.62280629 13.44379532
   8.48924868  1.76622294  6.59421614
   6.49761158 -1.89197881 13.45597004
   6.67516116  9.27430301  6.58901514
   4.68879671  5.63811400 13.44535462
   2.37420717  2.11879102  0.28547065
   0.38837057 -1.53444773  7.19076838
   0.57343110  9.61445721  0.30099546
  -1.40882337  5.98254033  7.18056964
   9.70471003  2.09303701  0.31207472
   7.80416658 -1.54588721  7.18651315
   7.90213113  9.62278512  0.30321266
   5.91749862  5.95853952  7.19153787
   3.81882544 -1.56971821  5.48814384



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


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

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

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


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


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


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

 total amount of memory used by VASP MPI-rank0   227172. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      59829. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   wavefun   :      64143. kBytes

     INWAV:  cpu time      0.0000: real time      0.0000
 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

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron    1125.0000000 magnetization       3.0000000
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         4706
 Maximum index for augmentation-charges          797 (set IRDMAX)


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


 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      0.0139: real time      0.0139


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




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


    POTLOK:  cpu time      0.1239: real time      0.1245
    SETDIJ:  cpu time      0.9527: real time      0.9567
    TRIAL :  cpu time      6.4061: real time      6.4692
    CORREC:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      7.4891: real time      7.5917

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1616688E+05  (-0.6017948E+05)
 number of electron    1125.0000000 magnetization       3.0000000
 augmentation part     1125.0000000 magnetization       3.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -23893.60869167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2941.34550177
  PAW double counting   =     55549.06774810   -77556.91164046
  entropy T*S    EENTRO =        -0.05597338
  eigenvalues    EBANDS =     -1418.50778962
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -16166.88116071 eV

  energy without entropy =   -16166.82518733  energy(sigma->0) =   -16166.85317402
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      8.5133: real time      8.5574
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      8.5150: real time      8.5593

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.9502782E+04  (-0.9154397E+04)
 number of electron    1125.0000000 magnetization       3.0000000
 augmentation part     1125.0000000 magnetization       3.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -23893.60869167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2941.34550177
  PAW double counting   =     55549.06774810   -77556.91164046
  entropy T*S    EENTRO =        -0.00638568
  eigenvalues    EBANDS =    -10921.33944627
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -25669.66322967 eV

  energy without entropy =   -25669.65684399  energy(sigma->0) =   -25669.66003683
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      7.8818: real time      7.9239
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      7.8832: real time      7.9253

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.8191017E+03  (-0.8148783E+03)
 number of electron    1125.0000000 magnetization       3.0000000
 augmentation part     1125.0000000 magnetization       3.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -23893.60869167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2941.34550177
  PAW double counting   =     55549.06774810   -77556.91164046
  entropy T*S    EENTRO =        -0.02093050
  eigenvalues    EBANDS =    -11740.42657561
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -26488.76490383 eV

  energy without entropy =   -26488.74397333  energy(sigma->0) =   -26488.75443858
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time      8.3386: real time      8.3832
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      8.3397: real time      8.3843

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1365439E+02  (-0.1362450E+02)
 number of electron    1125.0000000 magnetization       3.0000000
 augmentation part     1125.0000000 magnetization       3.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -23893.60869167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2941.34550177
  PAW double counting   =     55549.06774810   -77556.91164046
  entropy T*S    EENTRO =        -0.02116281
  eigenvalues    EBANDS =    -11754.08072946
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =    -26502.41928999 eV

  energy without entropy =   -26502.39812718  energy(sigma->0) =   -26502.40870858
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2216: real time      0.2226
    SETDIJ:  cpu time      2.6267: real time      2.6382
    TRIAL :  cpu time     93.3240: real time     93.8487
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.2537: real time      0.2549
    --------------------------------------------
      LOOP:  cpu time     96.4270: real time     96.9656

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.2410286E+05  (-0.3029377E+02)
 number of electron    1125.0000011 magnetization       3.0000002
 augmentation part      163.4053466 magnetization       2.1052784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -23893.60869167
  -exchange      EXHF   =      5193.19702357
  -V(xc)+E(xc)   XCENC  =      1839.33575421
  PAW double counting   =     56511.89935448   -55619.91096059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -14642.26207114
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2399.55990661 eV

  energy without entropy =    -2399.55990661  energy(sigma->0) =    -2399.55990661
  exchange ACFDT corr.  =        -1.24779487  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2256: real time      0.2269
    SETDIJ:  cpu time      2.6805: real time      2.6920
    TRIAL :  cpu time     85.1120: real time     85.5911
    CORREC:  cpu time     87.1215: real time     87.5494
    CHARGE:  cpu time      0.2548: real time      0.2559
    --------------------------------------------
      LOOP:  cpu time    175.4056: real time    176.3283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7822134E+03  (-0.4061126E+03)
 number of electron    1125.0000010 magnetization       3.0000002
 augmentation part      146.6298607 magnetization       2.3379706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -32403.59585245
  -exchange      EXHF   =      5239.97542861
  -V(xc)+E(xc)   XCENC  =      2179.41752402
  PAW double counting   =    341849.34271345  -341010.97657396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5683.29938094
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -1617.34645674 eV

  energy without entropy =    -1617.34645674  energy(sigma->0) =    -1617.34645674
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2278: real time      0.2290
    SETDIJ:  cpu time      2.7029: real time      2.7139
    TRIAL :  cpu time     85.3741: real time     85.8325
    CORREC:  cpu time     88.6277: real time     89.4121
    CHARGE:  cpu time      0.2372: real time      0.2383
    --------------------------------------------
      LOOP:  cpu time    177.1707: real time    178.4396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4085484E+03  (-0.4007415E+02)
 number of electron    1125.0000009 magnetization       3.0000002
 augmentation part      141.8368727 magnetization       2.2407160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27615.55305940
  -exchange      EXHF   =      4859.25869148
  -V(xc)+E(xc)   XCENC  =      1993.01179277
  PAW double counting   =    325358.11985471  -324498.43438386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10334.08740727
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2025.89482704 eV

  energy without entropy =    -2025.89482704  energy(sigma->0) =    -2025.89482704
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2266: real time      0.2277
    SETDIJ:  cpu time      2.7087: real time      2.7196
    TRIAL :  cpu time     85.1805: real time     85.6226
    CORREC:  cpu time     86.3610: real time     86.7758
    CHARGE:  cpu time      0.2529: real time      0.2539
    --------------------------------------------
      LOOP:  cpu time    174.7307: real time    175.6109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4012336E+02  (-0.1720912E+02)
 number of electron    1125.0000008 magnetization       3.0000002
 augmentation part      141.3429136 magnetization       2.2581769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27377.53902835
  -exchange      EXHF   =      4838.28572148
  -V(xc)+E(xc)   XCENC  =      1979.10579241
  PAW double counting   =    320998.80891470  -320115.78283915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10600.68643059
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2066.01818496 eV

  energy without entropy =    -2066.01818496  energy(sigma->0) =    -2066.01818496
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2240: real time      0.2252
    SETDIJ:  cpu time      2.7042: real time      2.7152
    TRIAL :  cpu time     85.3100: real time     85.7721
    CORREC:  cpu time     86.2970: real time     86.8041
    CHARGE:  cpu time      0.2537: real time      0.2551
    --------------------------------------------
      LOOP:  cpu time    174.7900: real time    175.7851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1702490E+02  (-0.7953832E+01)
 number of electron    1125.0000008 magnetization       3.0000002
 augmentation part      141.6697246 magnetization       2.2377039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27308.97979801
  -exchange      EXHF   =      4826.68295105
  -V(xc)+E(xc)   XCENC  =      1974.03618658
  PAW double counting   =    319147.18578382  -318265.80196336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10667.95593446
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2083.04308983 eV

  energy without entropy =    -2083.04308983  energy(sigma->0) =    -2083.04308983
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2248: real time      0.2259
    SETDIJ:  cpu time      2.7060: real time      2.7171
    TRIAL :  cpu time     85.4639: real time     85.9143
    CORREC:  cpu time     86.2535: real time     86.7149
    CHARGE:  cpu time      0.2475: real time      0.2487
    --------------------------------------------
      LOOP:  cpu time    174.9066: real time    175.8341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7914532E+01  (-0.2569821E+01)
 number of electron    1125.0000009 magnetization       3.0000002
 augmentation part      141.7806214 magnetization       2.2166891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27198.19723275
  -exchange      EXHF   =      4813.06329477
  -V(xc)+E(xc)   XCENC  =      1969.93409755
  PAW double counting   =    317951.22213352  -317071.70135033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10767.06824933
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2090.95762204 eV

  energy without entropy =    -2090.95762204  energy(sigma->0) =    -2090.95762204
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2238: real time      0.2250
    SETDIJ:  cpu time      2.6967: real time      2.7078
    TRIAL :  cpu time     85.3043: real time     85.7549
    CORREC:  cpu time     86.5843: real time     87.0428
    CHARGE:  cpu time      0.2398: real time      0.2409
    --------------------------------------------
      LOOP:  cpu time    175.0609: real time    175.9855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2568923E+01  (-0.6375376E+00)
 number of electron    1125.0000009 magnetization       3.0000002
 augmentation part      142.0570521 magnetization       2.2386768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27120.62997680
  -exchange      EXHF   =      4804.36171667
  -V(xc)+E(xc)   XCENC  =      1967.47888387
  PAW double counting   =    317496.77849788  -316617.02806005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10836.27729145
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2093.52654535 eV

  energy without entropy =    -2093.52654535  energy(sigma->0) =    -2093.52654535
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2256: real time      0.2267
    SETDIJ:  cpu time      2.7073: real time      2.7183
    TRIAL :  cpu time     85.7045: real time     86.1706
    CORREC:  cpu time     86.4427: real time     86.9061
    CHARGE:  cpu time      0.2542: real time      0.2554
    --------------------------------------------
      LOOP:  cpu time    175.3463: real time    176.2917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6373888E+00  (-0.1725557E+00)
 number of electron    1125.0000009 magnetization       3.0000002
 augmentation part      142.1258884 magnetization       2.2370055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27120.18176603
  -exchange      EXHF   =      4802.94195175
  -V(xc)+E(xc)   XCENC  =      1967.58791302
  PAW double counting   =    317958.43579282  -317081.28669449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10833.45081576
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.16393417 eV

  energy without entropy =    -2094.16393417  energy(sigma->0) =    -2094.16393417
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2263: real time      0.2274
    SETDIJ:  cpu time      2.7037: real time      2.7145
    TRIAL :  cpu time     85.3668: real time     85.8256
    CORREC:  cpu time     86.3572: real time     86.8287
    CHARGE:  cpu time      0.2394: real time      0.2405
    --------------------------------------------
      LOOP:  cpu time    174.9063: real time    175.8515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1727815E+00  (-0.6906161E-01)
 number of electron    1125.0000009 magnetization       3.0000002
 augmentation part      142.1512626 magnetization       2.2483178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27125.20017190
  -exchange      EXHF   =      4803.28714335
  -V(xc)+E(xc)   XCENC  =      1967.94361673
  PAW double counting   =    318520.99210555  -317643.70901913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10829.44007481
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.33671567 eV

  energy without entropy =    -2094.33671567  energy(sigma->0) =    -2094.33671567
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2245: real time      0.2257
    SETDIJ:  cpu time      2.7021: real time      2.7129
    TRIAL :  cpu time     85.2404: real time     85.6911
    CORREC:  cpu time     86.3376: real time     86.7937
    CHARGE:  cpu time      0.2537: real time      0.2550
    --------------------------------------------
      LOOP:  cpu time    174.7698: real time    175.6919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6912516E-01  (-0.3148284E-01)
 number of electron    1125.0000009 magnetization       3.0000002
 augmentation part      142.1372521 magnetization       2.2545829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27123.59563614
  -exchange      EXHF   =      4803.33538082
  -V(xc)+E(xc)   XCENC  =      1967.98560056
  PAW double counting   =    319169.94673817  -318293.08009133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.78751744
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.40584083 eV

  energy without entropy =    -2094.40584083  energy(sigma->0) =    -2094.40584083
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2262: real time      0.2273
    SETDIJ:  cpu time      2.7060: real time      2.7171
    TRIAL :  cpu time     85.6855: real time     86.1320
    CORREC:  cpu time     86.3457: real time     86.8274
    CHARGE:  cpu time      0.2557: real time      0.2569
    --------------------------------------------
      LOOP:  cpu time    175.2201: real time    176.1743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3146709E-01  (-0.1683595E-01)
 number of electron    1125.0000010 magnetization       3.0000002
 augmentation part      142.1132142 magnetization       2.2564870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27122.28280871
  -exchange      EXHF   =      4803.53771810
  -V(xc)+E(xc)   XCENC  =      1968.02528391
  PAW double counting   =    319697.01323727  -318820.09027153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10832.43015152
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.43730793 eV

  energy without entropy =    -2094.43730793  energy(sigma->0) =    -2094.43730793
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2257: real time      0.2268
    SETDIJ:  cpu time      2.7004: real time      2.7114
    TRIAL :  cpu time     85.3674: real time     85.8435
    CORREC:  cpu time     86.9983: real time     87.4997
    CHARGE:  cpu time      0.2572: real time      0.2586
    --------------------------------------------
      LOOP:  cpu time    175.5507: real time    176.5434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1678666E-01  (-0.1434143E-01)
 number of electron    1125.0000010 magnetization       3.0000002
 augmentation part      142.1164982 magnetization       2.2658731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.52180486
  -exchange      EXHF   =      4804.06678749
  -V(xc)+E(xc)   XCENC  =      1968.21255436
  PAW double counting   =    319859.41610942  -318982.13567259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10829.28175294
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.45409458 eV

  energy without entropy =    -2094.45409458  energy(sigma->0) =    -2094.45409458
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2259: real time      0.2271
    SETDIJ:  cpu time      2.6986: real time      2.7107
    TRIAL :  cpu time     85.3039: real time     85.7763
    CORREC:  cpu time     86.5673: real time     87.0262
    CHARGE:  cpu time      0.2541: real time      0.2555
    --------------------------------------------
      LOOP:  cpu time    175.0614: real time    176.0097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1429373E-01  (-0.1977600E-01)
 number of electron    1125.0000010 magnetization       3.0000001
 augmentation part      142.1083804 magnetization       2.2747946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27130.80206624
  -exchange      EXHF   =      4804.48005177
  -V(xc)+E(xc)   XCENC  =      1968.36702237
  PAW double counting   =    319645.37663240  -318768.20213164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10825.47758152
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.46838832 eV

  energy without entropy =    -2094.46838832  energy(sigma->0) =    -2094.46838832
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2257: real time      0.2269
    SETDIJ:  cpu time      2.7031: real time      2.7138
    TRIAL :  cpu time     85.4524: real time     85.9042
    CORREC:  cpu time     86.4873: real time     86.9441
    CHARGE:  cpu time      0.2561: real time      0.2573
    --------------------------------------------
      LOOP:  cpu time    175.1257: real time    176.0589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1963930E-01  (-0.2067009E-01)
 number of electron    1125.0000010 magnetization       3.0000001
 augmentation part      142.0958882 magnetization       2.2784718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27131.28491571
  -exchange      EXHF   =      4804.61034141
  -V(xc)+E(xc)   XCENC  =      1968.38630143
  PAW double counting   =    318761.06557554  -317883.80469021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10825.25032461
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.48802761 eV

  energy without entropy =    -2094.48802761  energy(sigma->0) =    -2094.48802761
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2238: real time      0.2251
    SETDIJ:  cpu time      2.7058: real time      2.7165
    TRIAL :  cpu time     85.3290: real time     85.7775
    CORREC:  cpu time     86.4941: real time     86.9536
    CHARGE:  cpu time      0.2389: real time      0.2401
    --------------------------------------------
      LOOP:  cpu time    174.9928: real time    175.9254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2051880E-01  (-0.1658861E-01)
 number of electron    1125.0000010 magnetization       3.0000001
 augmentation part      142.1176307 magnetization       2.2850914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27131.27689934
  -exchange      EXHF   =      4804.62479502
  -V(xc)+E(xc)   XCENC  =      1968.38025627
  PAW double counting   =    317633.17310445  -316755.72400863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10825.47547872
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.50854642 eV

  energy without entropy =    -2094.50854642  energy(sigma->0) =    -2094.50854642
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2254: real time      0.2266
    SETDIJ:  cpu time      2.7029: real time      2.7137
    TRIAL :  cpu time     85.3207: real time     85.7662
    CORREC:  cpu time     86.4002: real time     86.8879
    CHARGE:  cpu time      0.2558: real time      0.2570
    --------------------------------------------
      LOOP:  cpu time    174.9066: real time    175.8553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1657128E-01  (-0.1149947E-01)
 number of electron    1125.0000010 magnetization       3.0000001
 augmentation part      142.1200196 magnetization       2.2835627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27132.51155423
  -exchange      EXHF   =      4804.62924527
  -V(xc)+E(xc)   XCENC  =      1968.40809376
  PAW double counting   =    317064.00005280  -316186.86195082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10823.97868901
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.52511770 eV

  energy without entropy =    -2094.52511770  energy(sigma->0) =    -2094.52511770
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2240: real time      0.2252
    SETDIJ:  cpu time      2.7037: real time      2.7147
    TRIAL :  cpu time     85.4008: real time     85.8529
    CORREC:  cpu time     86.4539: real time     86.9150
    CHARGE:  cpu time      0.2398: real time      0.2410
    --------------------------------------------
      LOOP:  cpu time    175.0335: real time    175.9623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1149432E-01  (-0.6717922E-02)
 number of electron    1125.0000010 magnetization       3.0000001
 augmentation part      142.1121377 magnetization       2.2797318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27130.62102874
  -exchange      EXHF   =      4804.45292212
  -V(xc)+E(xc)   XCENC  =      1968.34383835
  PAW double counting   =    317240.89031399  -316363.74527269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10825.64706958
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.53661201 eV

  energy without entropy =    -2094.53661201  energy(sigma->0) =    -2094.53661201
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2247: real time      0.2258
    SETDIJ:  cpu time      2.7023: real time      2.7132
    TRIAL :  cpu time     85.3106: real time     85.7952
    CORREC:  cpu time     87.9850: real time     88.6033
    CHARGE:  cpu time      0.2549: real time      0.2562
    --------------------------------------------
      LOOP:  cpu time    176.4786: real time    177.6070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6716308E-02  (-0.4464779E-02)
 number of electron    1125.0000010 magnetization       3.0000001
 augmentation part      142.1189524 magnetization       2.2762354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27127.60458386
  -exchange      EXHF   =      4804.21055027
  -V(xc)+E(xc)   XCENC  =      1968.23784932
  PAW double counting   =    317805.49080200  -316928.29524738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10828.37238321
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.54332832 eV

  energy without entropy =    -2094.54332832  energy(sigma->0) =    -2094.54332832
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2256: real time      0.2267
    SETDIJ:  cpu time      2.7031: real time      2.7138
    TRIAL :  cpu time     85.3471: real time     85.7965
    CORREC:  cpu time     86.5668: real time     87.0296
    CHARGE:  cpu time      0.2559: real time      0.2572
    --------------------------------------------
      LOOP:  cpu time    175.1093: real time    176.0370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4468189E-02  (-0.3988899E-02)
 number of electron    1125.0000010 magnetization       3.0000001
 augmentation part      142.1236160 magnetization       2.2689405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.41211025
  -exchange      EXHF   =      4804.10310057
  -V(xc)+E(xc)   XCENC  =      1968.19821612
  PAW double counting   =    318451.02631819  -317573.93628393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10829.31672175
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.54779651 eV

  energy without entropy =    -2094.54779651  energy(sigma->0) =    -2094.54779651
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2228: real time      0.2240
    SETDIJ:  cpu time      2.7061: real time      2.7170
    TRIAL :  cpu time     85.3930: real time     85.8444
    CORREC:  cpu time     89.2688: real time     91.0991
    CHARGE:  cpu time      0.2500: real time      0.2514
    --------------------------------------------
      LOOP:  cpu time    177.8527: real time    180.1501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4001320E-02  (-0.4311803E-02)
 number of electron    1125.0000010 magnetization       3.0000001
 augmentation part      142.1209438 magnetization       2.2591439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.32297170
  -exchange      EXHF   =      4804.09621127
  -V(xc)+E(xc)   XCENC  =      1968.20220609
  PAW double counting   =    319137.62610838  -318260.53991271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10829.40312371
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.55179783 eV

  energy without entropy =    -2094.55179783  energy(sigma->0) =    -2094.55179783
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2276: real time      0.2286
    SETDIJ:  cpu time      2.6965: real time      2.7071
    TRIAL :  cpu time     85.5591: real time     86.0034
    CORREC:  cpu time     86.7634: real time     87.2256
    CHARGE:  cpu time      0.2360: real time      0.2372
    --------------------------------------------
      LOOP:  cpu time    175.4946: real time    176.4161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4332574E-02  (-0.6961893E-02)
 number of electron    1125.0000010 magnetization       3.0000000
 augmentation part      142.1201469 magnetization       2.2466672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.07716507
  -exchange      EXHF   =      4804.08087568
  -V(xc)+E(xc)   XCENC  =      1968.19589974
  PAW double counting   =    319767.21370618  -318890.05318743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10829.70594405
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.55613040 eV

  energy without entropy =    -2094.55613040  energy(sigma->0) =    -2094.55613040
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2262: real time      0.2274
    SETDIJ:  cpu time      2.7054: real time      2.7160
    TRIAL :  cpu time     85.4359: real time     85.8901
    CORREC:  cpu time     86.6746: real time     87.1372
    CHARGE:  cpu time      0.2547: real time      0.2559
    --------------------------------------------
      LOOP:  cpu time    175.2979: real time    176.2406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7009263E-02  (-0.1202718E-01)
 number of electron    1125.0000010 magnetization       3.0000000
 augmentation part      142.1192839 magnetization       2.2271560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27125.25316246
  -exchange      EXHF   =      4804.00157149
  -V(xc)+E(xc)   XCENC  =      1968.15257980
  PAW double counting   =    320375.52428141  -319498.41479265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.36330179
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.56313967 eV

  energy without entropy =    -2094.56313967  energy(sigma->0) =    -2094.56313967
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2246: real time      0.2258
    SETDIJ:  cpu time      2.7057: real time      2.7164
    TRIAL :  cpu time     85.5006: real time     85.9665
    CORREC:  cpu time     86.6107: real time     87.0740
    CHARGE:  cpu time      0.2387: real time      0.2399
    --------------------------------------------
      LOOP:  cpu time    175.2814: real time    176.2361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177839E-01  (-0.1615567E-01)
 number of electron    1125.0000010 magnetization       2.9999999
 augmentation part      142.1116755 magnetization       2.1999093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27125.03516383
  -exchange      EXHF   =      4803.99819134
  -V(xc)+E(xc)   XCENC  =      1968.11825450
  PAW double counting   =    320723.56910530  -319846.51738137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.49760852
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.57491805 eV

  energy without entropy =    -2094.57491805  energy(sigma->0) =    -2094.57491805
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2262: real time      0.2272
    SETDIJ:  cpu time      2.7093: real time      2.7200
    TRIAL :  cpu time     85.4755: real time     85.9246
    CORREC:  cpu time     86.6309: real time     87.1408
    CHARGE:  cpu time      0.2373: real time      0.2385
    --------------------------------------------
      LOOP:  cpu time    175.2807: real time    176.2551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1565306E-01  (-0.1168227E-01)
 number of electron    1125.0000010 magnetization       2.9999998
 augmentation part      142.1063372 magnetization       2.1827583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.57084518
  -exchange      EXHF   =      4804.20087158
  -V(xc)+E(xc)   XCENC  =      1968.14457005
  PAW double counting   =    320737.65506798  -319860.48460204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10829.32531804
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.59057111 eV

  energy without entropy =    -2094.59057111  energy(sigma->0) =    -2094.59057111
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2279: real time      0.2290
    SETDIJ:  cpu time      2.7126: real time      2.7233
    TRIAL :  cpu time     85.6229: real time     86.0695
    CORREC:  cpu time     86.6819: real time     87.1403
    CHARGE:  cpu time      0.2392: real time      0.2404
    --------------------------------------------
      LOOP:  cpu time    175.4955: real time    176.4157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1252158E-01  (-0.1056351E-01)
 number of electron    1125.0000010 magnetization       2.9999998
 augmentation part      142.1026484 magnetization       2.1735202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27128.13863463
  -exchange      EXHF   =      4804.39808226
  -V(xc)+E(xc)   XCENC  =      1968.17919447
  PAW double counting   =    320561.26833397  -319684.01793731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10828.08181599
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.60309269 eV

  energy without entropy =    -2094.60309269  energy(sigma->0) =    -2094.60309269
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2259: real time      0.2270
    SETDIJ:  cpu time      2.7100: real time      2.7205
    TRIAL :  cpu time     92.6206: real time     93.1341
    CORREC:  cpu time     87.9589: real time     88.4281
    CHARGE:  cpu time      0.2404: real time      0.2415
    --------------------------------------------
      LOOP:  cpu time    183.7675: real time    184.7647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1134299E-01  (-0.9111010E-02)
 number of electron    1125.0000009 magnetization       2.9999997
 augmentation part      142.0990970 magnetization       2.1697752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27128.96775078
  -exchange      EXHF   =      4804.52478173
  -V(xc)+E(xc)   XCENC  =      1968.19309384
  PAW double counting   =    320325.79157371  -319448.51420468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10827.43161403
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.61443568 eV

  energy without entropy =    -2094.61443568  energy(sigma->0) =    -2094.61443568
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2253: real time      0.2264
    SETDIJ:  cpu time      2.7135: real time      2.7240
    TRIAL :  cpu time     85.6203: real time     86.0772
    CORREC:  cpu time     86.5875: real time     87.0846
    CHARGE:  cpu time      0.2392: real time      0.2406
    --------------------------------------------
      LOOP:  cpu time    175.3977: real time    176.3665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9587826E-02  (-0.8106096E-02)
 number of electron    1125.0000009 magnetization       2.9999997
 augmentation part      142.0948536 magnetization       2.1696204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27128.93924100
  -exchange      EXHF   =      4804.58002151
  -V(xc)+E(xc)   XCENC  =      1968.18340851
  PAW double counting   =    320075.51564741  -319198.22848339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10827.52506108
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.62402351 eV

  energy without entropy =    -2094.62402351  energy(sigma->0) =    -2094.62402351
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2251: real time      0.2265
    SETDIJ:  cpu time      2.7101: real time      2.7225
    TRIAL :  cpu time     88.2239: real time     88.7551
    CORREC:  cpu time     86.5557: real time     87.0471
    CHARGE:  cpu time      0.2377: real time      0.2389
    --------------------------------------------
      LOOP:  cpu time    177.9537: real time    179.0034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8492473E-02  (-0.6860078E-02)
 number of electron    1125.0000009 magnetization       2.9999997
 augmentation part      142.0908205 magnetization       2.1719922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27128.29447980
  -exchange      EXHF   =      4804.58793176
  -V(xc)+E(xc)   XCENC  =      1968.15907143
  PAW double counting   =    319828.23076274  -318950.92260753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10828.18287912
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.63251598 eV

  energy without entropy =    -2094.63251598  energy(sigma->0) =    -2094.63251598
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2268: real time      0.2279
    SETDIJ:  cpu time      2.7105: real time      2.7214
    TRIAL :  cpu time     85.6867: real time     86.1391
    CORREC:  cpu time     86.5771: real time     87.0248
    CHARGE:  cpu time      0.2542: real time      0.2554
    --------------------------------------------
      LOOP:  cpu time    175.4564: real time    176.3786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7111400E-02  (-0.5770943E-02)
 number of electron    1125.0000009 magnetization       2.9999996
 augmentation part      142.0882554 magnetization       2.1761470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27127.42673543
  -exchange      EXHF   =      4804.57079722
  -V(xc)+E(xc)   XCENC  =      1968.13278508
  PAW double counting   =    319615.51753410  -318738.17938903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10829.04430386
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.63962738 eV

  energy without entropy =    -2094.63962738  energy(sigma->0) =    -2094.63962738
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2273: real time      0.2285
    SETDIJ:  cpu time      2.7060: real time      2.7169
    TRIAL :  cpu time     85.7609: real time     86.2224
    CORREC:  cpu time     86.7778: real time     87.2342
    CHARGE:  cpu time      0.2392: real time      0.2403
    --------------------------------------------
      LOOP:  cpu time    175.7124: real time    176.6657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5918050E-02  (-0.4963628E-02)
 number of electron    1125.0000008 magnetization       2.9999996
 augmentation part      142.0877955 magnetization       2.1817175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.61353140
  -exchange      EXHF   =      4804.54291335
  -V(xc)+E(xc)   XCENC  =      1968.11164015
  PAW double counting   =    319442.93453122  -318565.57735417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10829.83342912
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.64554543 eV

  energy without entropy =    -2094.64554543  energy(sigma->0) =    -2094.64554543
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2275: real time      0.2287
    SETDIJ:  cpu time      2.7068: real time      2.7177
    TRIAL :  cpu time     85.5446: real time     86.0111
    CORREC:  cpu time     86.6473: real time     87.0964
    CHARGE:  cpu time      0.2559: real time      0.2572
    --------------------------------------------
      LOOP:  cpu time    175.3937: real time    176.3246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5044072E-02  (-0.4255247E-02)
 number of electron    1125.0000008 magnetization       2.9999996
 augmentation part      142.0893600 magnetization       2.1882115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27125.96037655
  -exchange      EXHF   =      4804.50896128
  -V(xc)+E(xc)   XCENC  =      1968.09728192
  PAW double counting   =    319305.01601649  -318427.66457687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.43758031
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.65058950 eV

  energy without entropy =    -2094.65058950  energy(sigma->0) =    -2094.65058950
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2260: real time      0.2272
    SETDIJ:  cpu time      2.7092: real time      2.7205
    TRIAL :  cpu time     85.7142: real time     86.1802
    CORREC:  cpu time     86.7419: real time     87.1997
    CHARGE:  cpu time      0.2390: real time      0.2402
    --------------------------------------------
      LOOP:  cpu time    175.6375: real time    176.5767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4293727E-02  (-0.3622302E-02)
 number of electron    1125.0000008 magnetization       2.9999996
 augmentation part      142.0923712 magnetization       2.1950383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27125.47940071
  -exchange      EXHF   =      4804.47003216
  -V(xc)+E(xc)   XCENC  =      1968.08906122
  PAW double counting   =    319197.58811466  -318320.26684992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.84552519
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.65488323 eV

  energy without entropy =    -2094.65488323  energy(sigma->0) =    -2094.65488323
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2260: real time      0.2272
    SETDIJ:  cpu time      2.7098: real time      2.7208
    TRIAL :  cpu time     85.7654: real time     86.4837
    CORREC:  cpu time     86.6789: real time     87.1348
    CHARGE:  cpu time      0.2384: real time      0.2395
    --------------------------------------------
      LOOP:  cpu time    175.6197: real time    176.8187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3635516E-02  (-0.2260870E-01)
 number of electron    1125.0000008 magnetization       2.9999996
 augmentation part      142.0989167 magnetization       2.2016781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27125.12649577
  -exchange      EXHF   =      4804.42746721
  -V(xc)+E(xc)   XCENC  =      1968.08561641
  PAW double counting   =    319114.72356357  -318237.44459876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10831.11375594
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.65851875 eV

  energy without entropy =    -2094.65851875  energy(sigma->0) =    -2094.65851875
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2263: real time      0.2274
    SETDIJ:  cpu time      2.7115: real time      2.7227
    TRIAL :  cpu time     85.7219: real time     86.1840
    CORREC:  cpu time     86.6168: real time     87.0732
    CHARGE:  cpu time      0.2545: real time      0.2557
    --------------------------------------------
      LOOP:  cpu time    175.5426: real time    176.4766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2251668E-01  (-0.2322024E-01)
 number of electron    1125.0000009 magnetization       2.9999996
 augmentation part      142.1071290 magnetization       2.2163309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27125.20501702
  -exchange      EXHF   =      4804.36169661
  -V(xc)+E(xc)   XCENC  =      1968.10562019
  PAW double counting   =    319141.93566030  -318264.64511379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10831.02356626
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.68103542 eV

  energy without entropy =    -2094.68103542  energy(sigma->0) =    -2094.68103542
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2262: real time      0.2273
    SETDIJ:  cpu time      2.7054: real time      2.7165
    TRIAL :  cpu time     85.6805: real time     86.1300
    CORREC:  cpu time     98.1172: real time     98.6653
    CHARGE:  cpu time      0.2362: real time      0.2373
    --------------------------------------------
      LOOP:  cpu time    186.9671: real time    187.9808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2316203E-01  (-0.1254580E-01)
 number of electron    1125.0000009 magnetization       2.9999996
 augmentation part      142.1084005 magnetization       2.2240443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27125.96521591
  -exchange      EXHF   =      4804.30726331
  -V(xc)+E(xc)   XCENC  =      1968.14650639
  PAW double counting   =    319180.47167939  -318303.24073541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.21337976
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.70419746 eV

  energy without entropy =    -2094.70419746  energy(sigma->0) =    -2094.70419746
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2297: real time      0.2308
    SETDIJ:  cpu time      2.7008: real time      2.7122
    TRIAL :  cpu time     85.5062: real time     85.9518
    CORREC:  cpu time     86.6749: real time     87.1257
    CHARGE:  cpu time      0.2373: real time      0.2384
    --------------------------------------------
      LOOP:  cpu time    175.3575: real time    176.2689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1255185E-01  (-0.7739883E-02)
 number of electron    1125.0000009 magnetization       2.9999996
 augmentation part      142.1073186 magnetization       2.2304804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.25810349
  -exchange      EXHF   =      4804.32200468
  -V(xc)+E(xc)   XCENC  =      1968.17889935
  PAW double counting   =    319182.62895510  -318305.35396853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.02422096
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.71674931 eV

  energy without entropy =    -2094.71674931  energy(sigma->0) =    -2094.71674931
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2284: real time      0.2295
    SETDIJ:  cpu time      2.7043: real time      2.7156
    TRIAL :  cpu time     94.9939: real time     95.5259
    CORREC:  cpu time     86.4965: real time     86.9495
    CHARGE:  cpu time      0.2383: real time      0.2393
    --------------------------------------------
      LOOP:  cpu time    184.6626: real time    185.6672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7741256E-02  (-0.5166627E-02)
 number of electron    1125.0000009 magnetization       2.9999996
 augmentation part      142.1052129 magnetization       2.2351274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.06877132
  -exchange      EXHF   =      4804.33349980
  -V(xc)+E(xc)   XCENC  =      1968.18890118
  PAW double counting   =    319161.38979890  -318284.10883165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.24877201
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.72449057 eV

  energy without entropy =    -2094.72449057  energy(sigma->0) =    -2094.72449057
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2264: real time      0.2275
    SETDIJ:  cpu time      2.7032: real time      2.7143
    TRIAL :  cpu time     85.6932: real time     86.1493
    CORREC:  cpu time     91.2833: real time     91.9766
    CHARGE:  cpu time      0.2541: real time      0.2555
    --------------------------------------------
      LOOP:  cpu time    180.1613: real time    181.3364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5166689E-02  (-0.3614009E-02)
 number of electron    1125.0000009 magnetization       2.9999996
 augmentation part      142.1034422 magnetization       2.2366155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27125.85926189
  -exchange      EXHF   =      4804.34140656
  -V(xc)+E(xc)   XCENC  =      1968.18875104
  PAW double counting   =    319125.28701016  -318248.02390517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.45334249
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.72965726 eV

  energy without entropy =    -2094.72965726  energy(sigma->0) =    -2094.72965726
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2262: real time      0.2273
    SETDIJ:  cpu time      2.7019: real time      2.7128
    TRIAL :  cpu time     85.5270: real time     85.9804
    CORREC:  cpu time     86.5624: real time     87.0627
    CHARGE:  cpu time      0.2539: real time      0.2558
    --------------------------------------------
      LOOP:  cpu time    175.2725: real time    176.2537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3614122E-02  (-0.2892023E-02)
 number of electron    1125.0000009 magnetization       2.9999996
 augmentation part      142.1042010 magnetization       2.2365864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27125.88441470
  -exchange      EXHF   =      4804.36094269
  -V(xc)+E(xc)   XCENC  =      1968.19202606
  PAW double counting   =    319073.95304669  -318196.67906233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.46549432
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.73327138 eV

  energy without entropy =    -2094.73327138  energy(sigma->0) =    -2094.73327138
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2248: real time      0.2263
    SETDIJ:  cpu time      2.7033: real time      2.7163
    TRIAL :  cpu time     85.6546: real time     86.1673
    CORREC:  cpu time     86.5259: real time     86.9993
    CHARGE:  cpu time      0.2535: real time      0.2549
    --------------------------------------------
      LOOP:  cpu time    175.3738: real time    176.3871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2892455E-02  (-0.2916528E-02)
 number of electron    1125.0000009 magnetization       2.9999996
 augmentation part      142.1065548 magnetization       2.2355774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.09376708
  -exchange      EXHF   =      4804.37788159
  -V(xc)+E(xc)   XCENC  =      1968.19712963
  PAW double counting   =    319008.65987439  -318131.38833373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27863317
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.73616383 eV

  energy without entropy =    -2094.73616383  energy(sigma->0) =    -2094.73616383
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2247: real time      0.2257
    SETDIJ:  cpu time      2.7020: real time      2.7132
    TRIAL :  cpu time     85.6049: real time     86.0605
    CORREC:  cpu time     86.5397: real time     87.0045
    CHARGE:  cpu time      0.2380: real time      0.2392
    --------------------------------------------
      LOOP:  cpu time    175.3103: real time    176.2531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2918600E-02  (-0.2489394E-02)
 number of electron    1125.0000010 magnetization       2.9999996
 augmentation part      142.1072844 magnetization       2.2337136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.25896559
  -exchange      EXHF   =      4804.37616175
  -V(xc)+E(xc)   XCENC  =      1968.19657223
  PAW double counting   =    318925.17016357  -318047.91511319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.09758574
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.73908243 eV

  energy without entropy =    -2094.73908243  energy(sigma->0) =    -2094.73908243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2242: real time      0.2253
    SETDIJ:  cpu time      2.6961: real time      2.7071
    TRIAL :  cpu time     85.5738: real time     86.0311
    CORREC:  cpu time     86.6119: real time     87.0739
    CHARGE:  cpu time      0.2385: real time      0.2396
    --------------------------------------------
      LOOP:  cpu time    175.3456: real time    176.3007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2490343E-02  (-0.2129298E-02)
 number of electron    1125.0000010 magnetization       2.9999996
 augmentation part      142.1073131 magnetization       2.2318861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.27054036
  -exchange      EXHF   =      4804.36227380
  -V(xc)+E(xc)   XCENC  =      1968.19096144
  PAW double counting   =    318854.83055772  -317977.56973114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.07477878
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.74157278 eV

  energy without entropy =    -2094.74157278  energy(sigma->0) =    -2094.74157278
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2241: real time      0.2253
    SETDIJ:  cpu time      2.7014: real time      2.7126
    TRIAL :  cpu time     85.6584: real time     86.1142
    CORREC:  cpu time     86.5619: real time     87.0281
    CHARGE:  cpu time      0.2544: real time      0.2557
    --------------------------------------------
      LOOP:  cpu time    175.4105: real time    176.3490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2129116E-02  (-0.1811782E-02)
 number of electron    1125.0000010 magnetization       2.9999996
 augmentation part      142.1066932 magnetization       2.2307360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.29922775
  -exchange      EXHF   =      4804.35052368
  -V(xc)+E(xc)   XCENC  =      1968.18654006
  PAW double counting   =    318813.92254230  -317936.65857907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.03518565
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.74370189 eV

  energy without entropy =    -2094.74370189  energy(sigma->0) =    -2094.74370189
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2232: real time      0.2245
    SETDIJ:  cpu time      2.7025: real time      2.7136
    TRIAL :  cpu time     85.9413: real time     86.4182
    CORREC:  cpu time     86.6994: real time     87.1742
    CHARGE:  cpu time      0.2531: real time      0.2545
    --------------------------------------------
      LOOP:  cpu time    175.8314: real time    176.7992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1810452E-02  (-0.1555382E-02)
 number of electron    1125.0000010 magnetization       2.9999996
 augmentation part      142.1053170 magnetization       2.2303940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.28651649
  -exchange      EXHF   =      4804.34111512
  -V(xc)+E(xc)   XCENC  =      1968.18245537
  PAW double counting   =    318813.06795020  -317935.80310150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.03709958
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.74551234 eV

  energy without entropy =    -2094.74551234  energy(sigma->0) =    -2094.74551234
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2232: real time      0.2243
    SETDIJ:  cpu time      2.7031: real time      2.7142
    TRIAL :  cpu time     85.5464: real time     86.0154
    CORREC:  cpu time     86.6356: real time     87.0974
    CHARGE:  cpu time      0.2365: real time      0.2376
    --------------------------------------------
      LOOP:  cpu time    175.3536: real time    176.2999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1554441E-02  (-0.1690337E-02)
 number of electron    1125.0000010 magnetization       2.9999996
 augmentation part      142.1044945 magnetization       2.2312981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.19695633
  -exchange      EXHF   =      4804.33398556
  -V(xc)+E(xc)   XCENC  =      1968.17857580
  PAW double counting   =    318845.28279603  -317968.00666457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.12848782
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.74706678 eV

  energy without entropy =    -2094.74706678  energy(sigma->0) =    -2094.74706678
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2239: real time      0.2250
    SETDIJ:  cpu time      2.6982: real time      2.7093
    TRIAL :  cpu time     85.9556: real time     86.4081
    CORREC:  cpu time     86.6071: real time     87.0704
    CHARGE:  cpu time      0.2368: real time      0.2383
    --------------------------------------------
      LOOP:  cpu time    175.7228: real time    176.6592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1688273E-02  (-0.1917439E-02)
 number of electron    1125.0000009 magnetization       2.9999996
 augmentation part      142.1047930 magnetization       2.2333507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.09888541
  -exchange      EXHF   =      4804.32842020
  -V(xc)+E(xc)   XCENC  =      1968.17582160
  PAW double counting   =    318908.75147264  -318031.47068637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.22458226
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.74875506 eV

  energy without entropy =    -2094.74875506  energy(sigma->0) =    -2094.74875506
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2240: real time      0.2251
    SETDIJ:  cpu time      2.7009: real time      2.7123
    TRIAL :  cpu time     85.6378: real time     86.0972
    CORREC:  cpu time     86.5641: real time     87.0243
    CHARGE:  cpu time      0.2592: real time      0.2609
    --------------------------------------------
      LOOP:  cpu time    175.3974: real time    176.3336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1916560E-02  (-0.2331448E-02)
 number of electron    1125.0000009 magnetization       2.9999996
 augmentation part      142.1050188 magnetization       2.2356849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.10086907
  -exchange      EXHF   =      4804.33130296
  -V(xc)+E(xc)   XCENC  =      1968.17800053
  PAW double counting   =    318991.94472871  -318114.67354344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.21997585
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.75067162 eV

  energy without entropy =    -2094.75067162  energy(sigma->0) =    -2094.75067162
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2242: real time      0.2254
    SETDIJ:  cpu time      2.7024: real time      2.7136
    TRIAL :  cpu time     85.6913: real time     86.1764
    CORREC:  cpu time     87.5061: real time     87.9849
    CHARGE:  cpu time      0.2548: real time      0.2561
    --------------------------------------------
      LOOP:  cpu time    176.3799: real time    177.3705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2328278E-02  (-0.2258646E-02)
 number of electron    1125.0000009 magnetization       2.9999996
 augmentation part      142.1055400 magnetization       2.2377086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.11994735
  -exchange      EXHF   =      4804.34213241
  -V(xc)+E(xc)   XCENC  =      1968.18345928
  PAW double counting   =    319078.84456605  -318201.57133757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.22155725
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.75299990 eV

  energy without entropy =    -2094.75299990  energy(sigma->0) =    -2094.75299990
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2244: real time      0.2256
    SETDIJ:  cpu time      2.6947: real time      2.7060
    TRIAL :  cpu time     85.7112: real time     86.1644
    CORREC:  cpu time     86.7559: real time     87.2230
    CHARGE:  cpu time      0.2552: real time      0.2564
    --------------------------------------------
      LOOP:  cpu time    175.6426: real time    176.5890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2258768E-02  (-0.1781938E-02)
 number of electron    1125.0000009 magnetization       2.9999996
 augmentation part      142.1063957 magnetization       2.2387196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.10513598
  -exchange      EXHF   =      4804.34862771
  -V(xc)+E(xc)   XCENC  =      1968.18682337
  PAW double counting   =    319129.72335250  -318252.45117180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.24743900
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.75525866 eV

  energy without entropy =    -2094.75525866  energy(sigma->0) =    -2094.75525866
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2229: real time      0.2240
    SETDIJ:  cpu time      2.7051: real time      2.7160
    TRIAL :  cpu time     88.8046: real time     89.3097
    CORREC:  cpu time     86.6884: real time     87.1105
    CHARGE:  cpu time      0.2369: real time      0.2381
    --------------------------------------------
      LOOP:  cpu time    178.6699: real time    179.6119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1782350E-02  (-0.1201016E-02)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1065064 magnetization       2.2383649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.11904825
  -exchange      EXHF   =      4804.35189035
  -V(xc)+E(xc)   XCENC  =      1968.18887354
  PAW double counting   =    319130.78868842  -318253.52499835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.23213126
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.75704101 eV

  energy without entropy =    -2094.75704101  energy(sigma->0) =    -2094.75704101
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2233: real time      0.2244
    SETDIJ:  cpu time      2.7060: real time      2.7174
    TRIAL :  cpu time     85.6368: real time     86.1096
    CORREC:  cpu time     86.6693: real time     87.1372
    CHARGE:  cpu time      0.2470: real time      0.2481
    --------------------------------------------
      LOOP:  cpu time    175.4840: real time    176.4402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1200940E-02  (-0.7250505E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1063278 magnetization       2.2375957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.15531047
  -exchange      EXHF   =      4804.35704098
  -V(xc)+E(xc)   XCENC  =      1968.19105450
  PAW double counting   =    319100.25793347  -318222.98874326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.20990172
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.75824195 eV

  energy without entropy =    -2094.75824195  energy(sigma->0) =    -2094.75824195
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2236: real time      0.2247
    SETDIJ:  cpu time      2.7037: real time      2.7148
    TRIAL :  cpu time     85.6518: real time     86.1015
    CORREC:  cpu time     86.5989: real time     87.0644
    CHARGE:  cpu time      0.2542: real time      0.2554
    --------------------------------------------
      LOOP:  cpu time    175.4433: real time    176.3744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7250467E-03  (-0.4843785E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1060347 magnetization       2.2367342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.18022757
  -exchange      EXHF   =      4804.35955465
  -V(xc)+E(xc)   XCENC  =      1968.19177700
  PAW double counting   =    319062.29410574  -318185.01818731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.19567405
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.75896700 eV

  energy without entropy =    -2094.75896700  energy(sigma->0) =    -2094.75896700
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2243: real time      0.2254
    SETDIJ:  cpu time      2.7054: real time      2.7163
    TRIAL :  cpu time     85.6290: real time     86.0828
    CORREC:  cpu time     86.7662: real time     87.2332
    CHARGE:  cpu time      0.2387: real time      0.2398
    --------------------------------------------
      LOOP:  cpu time    175.5647: real time    176.5106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4844181E-03  (-0.3443710E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1056209 magnetization       2.2357678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.18078949
  -exchange      EXHF   =      4804.35822730
  -V(xc)+E(xc)   XCENC  =      1968.19070730
  PAW double counting   =    319025.37694539  -318148.09676444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.19746203
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.75945142 eV

  energy without entropy =    -2094.75945142  energy(sigma->0) =    -2094.75945142
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2242: real time      0.2252
    SETDIJ:  cpu time      2.6972: real time      2.7080
    TRIAL :  cpu time     85.8179: real time     86.2798
    CORREC:  cpu time     87.0731: real time     87.5395
    CHARGE:  cpu time      0.2593: real time      0.2606
    --------------------------------------------
      LOOP:  cpu time    176.0830: real time    177.0267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3444724E-03  (-0.2660064E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1054234 magnetization       2.2349927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.16505577
  -exchange      EXHF   =      4804.35573287
  -V(xc)+E(xc)   XCENC  =      1968.18896339
  PAW double counting   =    318994.72107691  -318117.43503889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.21515894
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.75979589 eV

  energy without entropy =    -2094.75979589  energy(sigma->0) =    -2094.75979589
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2233: real time      0.2245
    SETDIJ:  cpu time      2.7027: real time      2.7139
    TRIAL :  cpu time     85.7540: real time     86.2094
    CORREC:  cpu time     86.6486: real time     87.1039
    CHARGE:  cpu time      0.2398: real time      0.2410
    --------------------------------------------
      LOOP:  cpu time    175.5696: real time    176.5065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2660668E-03  (-0.2426248E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1055392 magnetization       2.2344328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.13922182
  -exchange      EXHF   =      4804.35233043
  -V(xc)+E(xc)   XCENC  =      1968.18698344
  PAW double counting   =    318971.58295618  -318094.29346658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.23932814
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76006196 eV

  energy without entropy =    -2094.76006196  energy(sigma->0) =    -2094.76006196
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.7648: real time      4.8451
    SETDIJ:  cpu time      3.1486: real time      3.1637
    TRIAL :  cpu time     97.5772: real time    104.0923
    CORREC:  cpu time     86.5918: real time     87.0524
    CHARGE:  cpu time      0.2397: real time      0.2408
    --------------------------------------------
      LOOP:  cpu time    192.3342: real time    199.4096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2426603E-03  (-0.2717274E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1057707 magnetization       2.2339461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.12367884
  -exchange      EXHF   =      4804.34916282
  -V(xc)+E(xc)   XCENC  =      1968.18545269
  PAW double counting   =    318954.08355354  -318076.79458163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.24989774
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76030462 eV

  energy without entropy =    -2094.76030462  energy(sigma->0) =    -2094.76030462
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2263: real time      0.2274
    SETDIJ:  cpu time      2.6938: real time      2.7054
    TRIAL :  cpu time     85.5394: real time     85.9914
    CORREC:  cpu time     86.4921: real time     86.9576
    CHARGE:  cpu time      0.2546: real time      0.2558
    --------------------------------------------
      LOOP:  cpu time    175.2178: real time    176.1515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2717941E-03  (-0.3276385E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1059151 magnetization       2.2334430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.11708598
  -exchange      EXHF   =      4804.34680348
  -V(xc)+E(xc)   XCENC  =      1968.18444743
  PAW double counting   =    318940.82330650  -318063.53509111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.25264128
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76057641 eV

  energy without entropy =    -2094.76057641  energy(sigma->0) =    -2094.76057641
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2253: real time      0.2265
    SETDIJ:  cpu time      2.6978: real time      2.7085
    TRIAL :  cpu time     85.4851: real time     85.9436
    CORREC:  cpu time     86.4199: real time     86.8686
    CHARGE:  cpu time      0.2527: real time      0.2539
    --------------------------------------------
      LOOP:  cpu time    175.0917: real time    176.0145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3277228E-03  (-0.4078890E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1060722 magnetization       2.2330982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.12719426
  -exchange      EXHF   =      4804.34706171
  -V(xc)+E(xc)   XCENC  =      1968.18460444
  PAW double counting   =    318932.31040509  -318055.02048149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.24498416
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76090413 eV

  energy without entropy =    -2094.76090413  energy(sigma->0) =    -2094.76090413
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2257: real time      0.2269
    SETDIJ:  cpu time      2.6969: real time      2.7077
    TRIAL :  cpu time     85.5584: real time     86.0065
    CORREC:  cpu time     86.5220: real time     86.9826
    CHARGE:  cpu time      0.2395: real time      0.2406
    --------------------------------------------
      LOOP:  cpu time    175.2437: real time    176.1679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4077495E-03  (-0.4481897E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062164 magnetization       2.2328807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.16179887
  -exchange      EXHF   =      4804.35004550
  -V(xc)+E(xc)   XCENC  =      1968.18607378
  PAW double counting   =    318926.83351184  -318049.54347005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.21535863
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76131188 eV

  energy without entropy =    -2094.76131188  energy(sigma->0) =    -2094.76131188
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2244: real time      0.2256
    SETDIJ:  cpu time      2.6940: real time      2.7058
    TRIAL :  cpu time     85.4204: real time     85.9171
    CORREC:  cpu time     86.7181: real time     87.1984
    CHARGE:  cpu time      0.2395: real time      0.2406
    --------------------------------------------
      LOOP:  cpu time    175.2973: real time    176.2985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4480444E-03  (-0.4978843E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061303 magnetization       2.2327053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.19340633
  -exchange      EXHF   =      4804.35266525
  -V(xc)+E(xc)   XCENC  =      1968.18745824
  PAW double counting   =    318923.14337034  -318045.85595065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.18558131
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76175993 eV

  energy without entropy =    -2094.76175993  energy(sigma->0) =    -2094.76175993
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2236: real time      0.2250
    SETDIJ:  cpu time      2.6995: real time      2.7103
    TRIAL :  cpu time     85.5653: real time     86.0434
    CORREC:  cpu time     86.5118: real time     86.9779
    CHARGE:  cpu time      0.2566: real time      0.2578
    --------------------------------------------
      LOOP:  cpu time    175.2687: real time    176.3238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4977754E-03  (-0.5290239E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1060175 magnetization       2.2327102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.19125929
  -exchange      EXHF   =      4804.35303264
  -V(xc)+E(xc)   XCENC  =      1968.18769548
  PAW double counting   =    318920.57798875  -318043.29035423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.18904560
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76225770 eV

  energy without entropy =    -2094.76225770  energy(sigma->0) =    -2094.76225770
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  66)  ---------------------------------------


    POTLOK:  cpu time      0.2265: real time      0.2277
    SETDIJ:  cpu time      2.6962: real time      2.7073
    TRIAL :  cpu time     89.2339: real time     89.7355
    CORREC:  cpu time     86.5605: real time     87.0262
    CHARGE:  cpu time      0.2574: real time      0.2588
    --------------------------------------------
      LOOP:  cpu time    178.9756: real time    179.9692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5288577E-03  (-0.4479823E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061674 magnetization       2.2329691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.19085886
  -exchange      EXHF   =      4804.35369804
  -V(xc)+E(xc)   XCENC  =      1968.18813146
  PAW double counting   =    318921.33679727  -318044.04731204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.19292697
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76278656 eV

  energy without entropy =    -2094.76278656  energy(sigma->0) =    -2094.76278656
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  67)  ---------------------------------------


    POTLOK:  cpu time      0.2246: real time      0.2258
    SETDIJ:  cpu time      2.6917: real time      2.7033
    TRIAL :  cpu time     85.6690: real time     86.1338
    CORREC:  cpu time     86.5501: real time     87.0119
    CHARGE:  cpu time      0.2400: real time      0.2412
    --------------------------------------------
      LOOP:  cpu time    175.3765: real time    176.3295

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4479601E-03  (-0.3803903E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062564 magnetization       2.2332495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.19969477
  -exchange      EXHF   =      4804.35386438
  -V(xc)+E(xc)   XCENC  =      1968.18865641
  PAW double counting   =    318924.98639908  -318047.69819494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.18394922
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76323452 eV

  energy without entropy =    -2094.76323452  energy(sigma->0) =    -2094.76323452
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  68)  ---------------------------------------


    POTLOK:  cpu time      0.2259: real time      0.2271
    SETDIJ:  cpu time      2.6978: real time      2.7089
    TRIAL :  cpu time     85.5999: real time     86.0895
    CORREC:  cpu time     91.1507: real time     91.6485
    CHARGE:  cpu time      0.2390: real time      0.2400
    --------------------------------------------
      LOOP:  cpu time    179.9240: real time    180.9270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3803903E-03  (-0.2403349E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061637 magnetization       2.2332425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.19220770
  -exchange      EXHF   =      4804.35169230
  -V(xc)+E(xc)   XCENC  =      1968.18827678
  PAW double counting   =    318929.75599074  -318052.46713813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.18991345
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76361491 eV

  energy without entropy =    -2094.76361491  energy(sigma->0) =    -2094.76361491
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  69)  ---------------------------------------


    POTLOK:  cpu time      0.2278: real time      0.2289
    SETDIJ:  cpu time      2.6972: real time      2.7080
    TRIAL :  cpu time     85.6591: real time     86.1160
    CORREC:  cpu time     86.4738: real time     86.9465
    CHARGE:  cpu time      0.2547: real time      0.2560
    --------------------------------------------
      LOOP:  cpu time    175.3137: real time    176.2608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2403317E-03  (-0.1459014E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061311 magnetization       2.2333408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.17301492
  -exchange      EXHF   =      4804.34872165
  -V(xc)+E(xc)   XCENC  =      1968.18719754
  PAW double counting   =    318931.29237062  -318054.00130205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.20751261
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76385524 eV

  energy without entropy =    -2094.76385524  energy(sigma->0) =    -2094.76385524
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  70)  ---------------------------------------


    POTLOK:  cpu time      0.2490: real time      0.2502
    SETDIJ:  cpu time      2.6955: real time      2.7074
    TRIAL :  cpu time     95.4480: real time     95.9976
    CORREC:  cpu time     86.4877: real time     86.9647
    CHARGE:  cpu time      0.2381: real time      0.2392
    --------------------------------------------
      LOOP:  cpu time    185.1301: real time    186.1742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1459011E-03  (-0.1834694E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062063 magnetization       2.2335584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.15986953
  -exchange      EXHF   =      4804.34575243
  -V(xc)+E(xc)   XCENC  =      1968.18620939
  PAW double counting   =    318934.04942307  -318056.75737485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.21782618
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76400114 eV

  energy without entropy =    -2094.76400114  energy(sigma->0) =    -2094.76400114
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  71)  ---------------------------------------


    POTLOK:  cpu time      0.2262: real time      0.2273
    SETDIJ:  cpu time      2.6947: real time      2.7058
    TRIAL :  cpu time     85.6127: real time     86.0623
    CORREC:  cpu time     87.3761: real time     87.8394
    CHARGE:  cpu time      0.2512: real time      0.2524
    --------------------------------------------
      LOOP:  cpu time    176.1712: real time    177.1000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1834879E-03  (-0.1531125E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1063383 magnetization       2.2338669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.15391078
  -exchange      EXHF   =      4804.34319939
  -V(xc)+E(xc)   XCENC  =      1968.18553341
  PAW double counting   =    318939.81587666  -318062.52248037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.22208748
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76418463 eV

  energy without entropy =    -2094.76418463  energy(sigma->0) =    -2094.76418463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  72)  ---------------------------------------


    POTLOK:  cpu time      0.2254: real time      0.2265
    SETDIJ:  cpu time      2.6925: real time      2.7031
    TRIAL :  cpu time     93.5613: real time     95.9110
    CORREC:  cpu time    122.8383: real time    123.5102
    CHARGE:  cpu time      3.7330: real time      3.7500
    --------------------------------------------
      LOOP:  cpu time    223.0612: real time    226.1136

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1531865E-03  (-0.1441114E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1064185 magnetization       2.2342976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.17342397
  -exchange      EXHF   =      4804.34488608
  -V(xc)+E(xc)   XCENC  =      1968.18643656
  PAW double counting   =    318946.67231251  -318069.37681875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.20741478
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76433782 eV

  energy without entropy =    -2094.76433782  energy(sigma->0) =    -2094.76433782
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  73)  ---------------------------------------


    POTLOK:  cpu time      0.2392: real time      0.2406
    SETDIJ:  cpu time      2.6953: real time      2.7070
    TRIAL :  cpu time     85.5725: real time     86.0497
    CORREC:  cpu time     86.6472: real time     87.1117
    CHARGE:  cpu time      0.2576: real time      0.2589
    --------------------------------------------
      LOOP:  cpu time    175.4446: real time    176.4139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1441287E-03  (-0.1630836E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062465 magnetization       2.2347244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.18613189
  -exchange      EXHF   =      4804.34681184
  -V(xc)+E(xc)   XCENC  =      1968.18712665
  PAW double counting   =    318954.02043856  -318076.72593624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.19647540
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76448195 eV

  energy without entropy =    -2094.76448195  energy(sigma->0) =    -2094.76448195
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  74)  ---------------------------------------


    POTLOK:  cpu time      0.2259: real time      0.2272
    SETDIJ:  cpu time      2.6941: real time      2.7051
    TRIAL :  cpu time     85.6712: real time     86.1449
    CORREC:  cpu time     86.5316: real time     86.9990
    CHARGE:  cpu time      0.2413: real time      0.2424
    --------------------------------------------
      LOOP:  cpu time    175.3653: real time    176.3319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1630716E-03  (-0.1836412E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1057962 magnetization       2.2350892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.17989301
  -exchange      EXHF   =      4804.34848412
  -V(xc)+E(xc)   XCENC  =      1968.18727743
  PAW double counting   =    318963.54831770  -318086.25382186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.20469394
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76464502 eV

  energy without entropy =    -2094.76464502  energy(sigma->0) =    -2094.76464502
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  75)  ---------------------------------------


    POTLOK:  cpu time      0.2274: real time      0.2286
    SETDIJ:  cpu time      2.6968: real time      2.7078
    TRIAL :  cpu time     85.5353: real time     85.9935
    CORREC:  cpu time     86.6489: real time     87.1548
    CHARGE:  cpu time      0.2402: real time      0.2415
    --------------------------------------------
      LOOP:  cpu time    175.3531: real time    176.3329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1836040E-03  (-0.1660647E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1056575 magnetization       2.2354056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.13330121
  -exchange      EXHF   =      4804.34781480
  -V(xc)+E(xc)   XCENC  =      1968.18611217
  PAW double counting   =    318975.90040189  -318098.60545614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.25008467
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76482862 eV

  energy without entropy =    -2094.76482862  energy(sigma->0) =    -2094.76482862
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  76)  ---------------------------------------


    POTLOK:  cpu time      0.2277: real time      0.2289
    SETDIJ:  cpu time      2.6954: real time      2.7065
    TRIAL :  cpu time     85.7400: real time     86.2107
    CORREC:  cpu time     86.5939: real time     87.0643
    CHARGE:  cpu time      0.2561: real time      0.2574
    --------------------------------------------
      LOOP:  cpu time    175.5141: real time    176.4812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1660640E-03  (-0.1535530E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1057889 magnetization       2.2356484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.10891757
  -exchange      EXHF   =      4804.34757851
  -V(xc)+E(xc)   XCENC  =      1968.18562837
  PAW double counting   =    318989.58582706  -318112.29294197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27185363
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76499469 eV

  energy without entropy =    -2094.76499469  energy(sigma->0) =    -2094.76499469
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  77)  ---------------------------------------


    POTLOK:  cpu time      0.2278: real time      0.2290
    SETDIJ:  cpu time      2.6941: real time      2.7050
    TRIAL :  cpu time     89.4059: real time     89.9887
    CORREC:  cpu time     86.4485: real time     86.9076
    CHARGE:  cpu time      0.2546: real time      0.2560
    --------------------------------------------
      LOOP:  cpu time    179.0320: real time    180.0997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1535462E-03  (-0.1364774E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1059916 magnetization       2.2357931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.13039552
  -exchange      EXHF   =      4804.35042063
  -V(xc)+E(xc)   XCENC  =      1968.18700931
  PAW double counting   =    319004.14750423  -318126.85572071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.25365071
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76514823 eV

  energy without entropy =    -2094.76514823  energy(sigma->0) =    -2094.76514823
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  78)  ---------------------------------------


    POTLOK:  cpu time      0.2276: real time      0.2288
    SETDIJ:  cpu time      2.6926: real time      2.7035
    TRIAL :  cpu time     94.9236: real time     95.4592
    CORREC:  cpu time     86.3843: real time     86.8454
    CHARGE:  cpu time      0.2554: real time      0.2566
    --------------------------------------------
      LOOP:  cpu time    184.4953: real time    185.5072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1364771E-03  (-0.1130459E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061373 magnetization       2.2358455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.14255673
  -exchange      EXHF   =      4804.35192613
  -V(xc)+E(xc)   XCENC  =      1968.18809891
  PAW double counting   =    319016.45392134  -318139.16261568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.24374323
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76528471 eV

  energy without entropy =    -2094.76528471  energy(sigma->0) =    -2094.76528471
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time      0.2260: real time      0.2272
    SETDIJ:  cpu time      2.6851: real time      2.6961
    TRIAL :  cpu time     85.3384: real time     85.8058
    CORREC:  cpu time     86.4600: real time     86.9288
    CHARGE:  cpu time      0.2547: real time      0.2562
    --------------------------------------------
      LOOP:  cpu time    174.9653: real time    175.9276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1130517E-03  (-0.9775742E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061815 magnetization       2.2357735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.12865437
  -exchange      EXHF   =      4804.35061970
  -V(xc)+E(xc)   XCENC  =      1968.18801244
  PAW double counting   =    319022.95726411  -318145.66632258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.25600160
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76539776 eV

  energy without entropy =    -2094.76539776  energy(sigma->0) =    -2094.76539776
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      0.2275: real time      0.2287
    SETDIJ:  cpu time      2.6961: real time      2.7074
    TRIAL :  cpu time     85.3935: real time     85.8425
    CORREC:  cpu time     86.4577: real time     86.9230
    CHARGE:  cpu time      0.2404: real time      0.2416
    --------------------------------------------
      LOOP:  cpu time    175.0273: real time    175.9579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9776430E-04  (-0.8141489E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061477 magnetization       2.2356418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.11507055
  -exchange      EXHF   =      4804.34936956
  -V(xc)+E(xc)   XCENC  =      1968.18786023
  PAW double counting   =    319022.75705982  -318145.46525621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.26914292
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76549553 eV

  energy without entropy =    -2094.76549553  energy(sigma->0) =    -2094.76549553
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      0.2263: real time      0.2275
    SETDIJ:  cpu time      2.6965: real time      2.7079
    TRIAL :  cpu time     85.3595: real time     85.8144
    CORREC:  cpu time     86.4629: real time     86.9318
    CHARGE:  cpu time      0.2550: real time      0.2563
    --------------------------------------------
      LOOP:  cpu time    175.0013: real time    175.9489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8142805E-04  (-0.6733590E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061398 magnetization       2.2355546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.11296182
  -exchange      EXHF   =      4804.34928886
  -V(xc)+E(xc)   XCENC  =      1968.18806021
  PAW double counting   =    319015.08750442  -318137.79384141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27331176
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76557695 eV

  energy without entropy =    -2094.76557695  energy(sigma->0) =    -2094.76557695
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      0.2267: real time      0.2279
    SETDIJ:  cpu time      2.6910: real time      2.7026
    TRIAL :  cpu time     85.3491: real time     85.7949
    CORREC:  cpu time     86.3757: real time     86.9044
    CHARGE:  cpu time      0.2377: real time      0.2407
    --------------------------------------------
      LOOP:  cpu time    174.8814: real time    175.8796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6733060E-04  (-0.7731519E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061128 magnetization       2.2354463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.11834760
  -exchange      EXHF   =      4804.34958055
  -V(xc)+E(xc)   XCENC  =      1968.18834368
  PAW double counting   =    319003.44072471  -318126.14637897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.26925120
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76564429 eV

  energy without entropy =    -2094.76564429  energy(sigma->0) =    -2094.76564429
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      4.7458: real time      4.7701
    SETDIJ:  cpu time      3.1988: real time      3.2146
    TRIAL :  cpu time    111.6119: real time    112.2856
    CORREC:  cpu time     90.9063: real time     92.5311
    CHARGE:  cpu time      0.2593: real time      0.2606
    --------------------------------------------
      LOOP:  cpu time    210.7340: real time    213.0764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7735003E-04  (-0.8364889E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1060717 magnetization       2.2353092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.12929985
  -exchange      EXHF   =      4804.35051156
  -V(xc)+E(xc)   XCENC  =      1968.18883248
  PAW double counting   =    318985.68493210  -318108.39018857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.26019389
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76572164 eV

  energy without entropy =    -2094.76572164  energy(sigma->0) =    -2094.76572164
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      0.2261: real time      0.2272
    SETDIJ:  cpu time      2.6933: real time      2.7046
    TRIAL :  cpu time     85.4821: real time     85.9241
    CORREC:  cpu time     86.4939: real time     86.9502
    CHARGE:  cpu time      0.2593: real time      0.2607
    --------------------------------------------
      LOOP:  cpu time    175.1565: real time    176.0704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8367583E-04  (-0.9524068E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061674 magnetization       2.2351975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.14187632
  -exchange      EXHF   =      4804.35239670
  -V(xc)+E(xc)   XCENC  =      1968.18959574
  PAW double counting   =    318965.45385296  -318088.15778096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.25167797
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76580531 eV

  energy without entropy =    -2094.76580531  energy(sigma->0) =    -2094.76580531
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      0.2250: real time      0.2262
    SETDIJ:  cpu time      2.6966: real time      2.7081
    TRIAL :  cpu time     85.4690: real time     85.9227
    CORREC:  cpu time     86.5138: real time     86.9783
    CHARGE:  cpu time      0.2582: real time      0.2595
    --------------------------------------------
      LOOP:  cpu time    175.1736: real time    176.1084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9528465E-04  (-0.1009034E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062875 magnetization       2.2350960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.14666529
  -exchange      EXHF   =      4804.35372718
  -V(xc)+E(xc)   XCENC  =      1968.19008499
  PAW double counting   =    318944.75840316  -318067.46321694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.24791824
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76590060 eV

  energy without entropy =    -2094.76590060  energy(sigma->0) =    -2094.76590060
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      0.2288: real time      0.2300
    SETDIJ:  cpu time      2.6954: real time      2.7066
    TRIAL :  cpu time     85.5474: real time     86.0115
    CORREC:  cpu time     86.4761: real time     86.9673
    CHARGE:  cpu time      0.2583: real time      0.2598
    --------------------------------------------
      LOOP:  cpu time    175.2072: real time    176.1828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1009168E-03  (-0.1006351E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062764 magnetization       2.2350015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.14139306
  -exchange      EXHF   =      4804.35424967
  -V(xc)+E(xc)   XCENC  =      1968.19017891
  PAW double counting   =    318926.92467586  -318049.63149193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.25190550
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76600151 eV

  energy without entropy =    -2094.76600151  energy(sigma->0) =    -2094.76600151
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      0.2253: real time      0.2264
    SETDIJ:  cpu time      2.6962: real time      2.7073
    TRIAL :  cpu time     85.4575: real time     85.9104
    CORREC:  cpu time     86.5760: real time     87.0360
    CHARGE:  cpu time      0.2428: real time      0.2440
    --------------------------------------------
      LOOP:  cpu time    175.2094: real time    176.1374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1006366E-03  (-0.1049754E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062047 magnetization       2.2349388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.13242063
  -exchange      EXHF   =      4804.35473106
  -V(xc)+E(xc)   XCENC  =      1968.19016337
  PAW double counting   =    318913.00909048  -318035.71566034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.26169063
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76610215 eV

  energy without entropy =    -2094.76610215  energy(sigma->0) =    -2094.76610215
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      0.2241: real time      0.2253
    SETDIJ:  cpu time      2.6970: real time      2.7080
    TRIAL :  cpu time     85.5859: real time     86.0389
    CORREC:  cpu time     86.5122: real time     86.9745
    CHARGE:  cpu time      0.2593: real time      0.2606
    --------------------------------------------
      LOOP:  cpu time    175.2798: real time    176.2213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1049720E-03  (-0.1010269E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061792 magnetization       2.2349665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.11351639
  -exchange      EXHF   =      4804.35390364
  -V(xc)+E(xc)   XCENC  =      1968.18960567
  PAW double counting   =    318903.07073802  -318025.77644262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.28017999
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76620712 eV

  energy without entropy =    -2094.76620712  energy(sigma->0) =    -2094.76620712
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      0.2249: real time      0.2261
    SETDIJ:  cpu time      2.6958: real time      2.7070
    TRIAL :  cpu time     85.5157: real time     85.9726
    CORREC:  cpu time     86.4661: real time     86.9193
    CHARGE:  cpu time      0.2442: real time      0.2453
    --------------------------------------------
      LOOP:  cpu time    175.1476: real time    176.0840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1010119E-03  (-0.8374986E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1060956 magnetization       2.2349824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.10166617
  -exchange      EXHF   =      4804.35244194
  -V(xc)+E(xc)   XCENC  =      1968.18894255
  PAW double counting   =    318898.70604041  -318021.41221712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.28953427
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76630813 eV

  energy without entropy =    -2094.76630813  energy(sigma->0) =    -2094.76630813
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      0.2245: real time      0.2257
    SETDIJ:  cpu time      2.6975: real time      2.7087
    TRIAL :  cpu time     85.3979: real time     85.8611
    CORREC:  cpu time     88.4168: real time     88.8909
    CHARGE:  cpu time      0.2446: real time      0.2458
    --------------------------------------------
      LOOP:  cpu time    176.9910: real time    177.9447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8375113E-04  (-0.6628955E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1060215 magnetization       2.2349849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.09542098
  -exchange      EXHF   =      4804.35128178
  -V(xc)+E(xc)   XCENC  =      1968.18844285
  PAW double counting   =    318899.87874053  -318022.58363724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.29548337
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76639188 eV

  energy without entropy =    -2094.76639188  energy(sigma->0) =    -2094.76639188
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.2254: real time      0.2267
    SETDIJ:  cpu time      2.6974: real time      2.7081
    TRIAL :  cpu time     85.5841: real time     86.0429
    CORREC:  cpu time     86.5158: real time     86.9903
    CHARGE:  cpu time      0.2580: real time      0.2593
    --------------------------------------------
      LOOP:  cpu time    175.2818: real time    176.2396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6628982E-04  (-0.5294547E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1060334 magnetization       2.2350350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.09659080
  -exchange      EXHF   =      4804.35063518
  -V(xc)+E(xc)   XCENC  =      1968.18818368
  PAW double counting   =    318905.49782627  -318028.20079582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.29540122
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76645817 eV

  energy without entropy =    -2094.76645817  energy(sigma->0) =    -2094.76645817
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.2260: real time      0.2272
    SETDIJ:  cpu time      2.6929: real time      2.7038
    TRIAL :  cpu time     85.5532: real time     86.0115
    CORREC:  cpu time     87.5907: real time     88.1052
    CHARGE:  cpu time      0.2426: real time      0.2438
    --------------------------------------------
      LOOP:  cpu time    176.3064: real time    177.3047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5294346E-04  (-0.4191912E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1060296 magnetization       2.2351209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.10403257
  -exchange      EXHF   =      4804.35019224
  -V(xc)+E(xc)   XCENC  =      1968.18804965
  PAW double counting   =    318913.96450228  -318036.66742137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.28748589
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76651112 eV

  energy without entropy =    -2094.76651112  energy(sigma->0) =    -2094.76651112
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.2272: real time      0.2284
    SETDIJ:  cpu time      2.6956: real time      2.7074
    TRIAL :  cpu time     85.5160: real time     85.9728
    CORREC:  cpu time     86.4350: real time     86.8977
    CHARGE:  cpu time      0.2410: real time      0.2422
    --------------------------------------------
      LOOP:  cpu time    175.1159: real time    176.0620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4191616E-04  (-0.3446011E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1060060 magnetization       2.2352176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.10870341
  -exchange      EXHF   =      4804.34991098
  -V(xc)+E(xc)   XCENC  =      1968.18793312
  PAW double counting   =    318923.95392843  -318046.65640261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.28290409
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76655303 eV

  energy without entropy =    -2094.76655303  energy(sigma->0) =    -2094.76655303
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.2262: real time      0.2274
    SETDIJ:  cpu time      2.6946: real time      2.7054
    TRIAL :  cpu time     85.5177: real time     86.0029
    CORREC:  cpu time     86.4113: real time     86.8780
    CHARGE:  cpu time      0.2436: real time      0.2447
    --------------------------------------------
      LOOP:  cpu time    175.0945: real time    176.0720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3446189E-04  (-0.2885446E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1060381 magnetization       2.2353187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.11158608
  -exchange      EXHF   =      4804.35001932
  -V(xc)+E(xc)   XCENC  =      1968.18792603
  PAW double counting   =    318935.01439073  -318057.71603720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.28098482
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76658750 eV

  energy without entropy =    -2094.76658750  energy(sigma->0) =    -2094.76658750
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      0.2284: real time      0.2297
    SETDIJ:  cpu time      2.6954: real time      2.7066
    TRIAL :  cpu time     85.6523: real time     86.1084
    CORREC:  cpu time     86.3903: real time     86.8478
    CHARGE:  cpu time      0.2419: real time      0.2430
    --------------------------------------------
      LOOP:  cpu time    175.2150: real time    176.1499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2885104E-04  (-0.2735058E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1060846 magnetization       2.2354287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.11283290
  -exchange      EXHF   =      4804.35000613
  -V(xc)+E(xc)   XCENC  =      1968.18789613
  PAW double counting   =    318946.39667933  -318069.09893848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27911111
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76661635 eV

  energy without entropy =    -2094.76661635  energy(sigma->0) =    -2094.76661635
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      0.2286: real time      0.2299
    SETDIJ:  cpu time      2.6926: real time      2.7038
    TRIAL :  cpu time     85.5355: real time     85.9983
    CORREC:  cpu time     86.4577: real time     86.9249
    CHARGE:  cpu time      0.2556: real time      0.2568
    --------------------------------------------
      LOOP:  cpu time    175.1711: real time    176.1274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2735092E-04  (-0.2659147E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1060825 magnetization       2.2355522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.10914320
  -exchange      EXHF   =      4804.34968821
  -V(xc)+E(xc)   XCENC  =      1968.18779086
  PAW double counting   =    318958.55693639  -318081.26004102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.28155948
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76664370 eV

  energy without entropy =    -2094.76664370  energy(sigma->0) =    -2094.76664370
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      0.2284: real time      0.2296
    SETDIJ:  cpu time      2.6991: real time      2.7103
    TRIAL :  cpu time     87.9980: real time     88.8576
    CORREC:  cpu time     86.6162: real time     87.0756
    CHARGE:  cpu time      0.2424: real time      0.2436
    --------------------------------------------
      LOOP:  cpu time    177.7854: real time    179.1207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2659346E-04  (-0.2907153E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061549 magnetization       2.2356756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.10580668
  -exchange      EXHF   =      4804.34960221
  -V(xc)+E(xc)   XCENC  =      1968.18790504
  PAW double counting   =    318970.63602380  -318093.33858756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.28549165
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76667029 eV

  energy without entropy =    -2094.76667029  energy(sigma->0) =    -2094.76667029
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      0.2261: real time      0.2272
    SETDIJ:  cpu time      2.6921: real time      2.7027
    TRIAL :  cpu time     85.3870: real time     85.8296
    CORREC:  cpu time     86.5746: real time     87.0261
    CHARGE:  cpu time      0.2583: real time      0.2595
    --------------------------------------------
      LOOP:  cpu time    175.1391: real time    176.0587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2907725E-04  (-0.3056229E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062664 magnetization       2.2357532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.10654764
  -exchange      EXHF   =      4804.34935038
  -V(xc)+E(xc)   XCENC  =      1968.18814534
  PAW double counting   =    318983.05197733  -318105.75481170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.28449761
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76669937 eV

  energy without entropy =    -2094.76669937  energy(sigma->0) =    -2094.76669937
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      0.2278: real time      0.2289
    SETDIJ:  cpu time      2.6960: real time      2.7066
    TRIAL :  cpu time     85.4520: real time     85.9061
    CORREC:  cpu time     86.6030: real time     87.0804
    CHARGE:  cpu time      0.2590: real time      0.2603
    --------------------------------------------
      LOOP:  cpu time    175.2494: real time    176.1962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3056796E-04  (-0.2134954E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062257 magnetization       2.2357141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.11190156
  -exchange      EXHF   =      4804.34914787
  -V(xc)+E(xc)   XCENC  =      1968.18851048
  PAW double counting   =    318994.38607930  -318117.08950714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27874343
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76672994 eV

  energy without entropy =    -2094.76672994  energy(sigma->0) =    -2094.76672994
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      0.2283: real time      0.2294
    SETDIJ:  cpu time      2.6928: real time      2.7035
    TRIAL :  cpu time     85.5518: real time     86.0452
    CORREC:  cpu time     86.5962: real time     87.0729
    EDDIAG:  cpu time     83.1181: real time     83.5453
    CHARGE:  cpu time      0.2779: real time      0.2793
    --------------------------------------------
      LOOP:  cpu time    258.4660: real time    259.8884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2134400E-04  (-0.1868394E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062149 magnetization       2.2356519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.98803456
  -Hartree energ DENC   =    -27126.11264857
  -exchange      EXHF   =      4804.34932177
  -V(xc)+E(xc)   XCENC  =      1968.18858663
  PAW double counting   =    318992.78481709  -318115.48724340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27933368
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76675128 eV

  energy without entropy =    -2094.76675128  energy(sigma->0) =    -2094.76675128
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.2778


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2707       2  -5.1813       3  -5.1867       4  -5.2106       5  -5.2559
       6  -5.2295       7  -5.2124       8  -5.2382       9  -5.2633      10  -5.2152
      11  -5.2550      12  -5.2113      13  -5.2598      14  -5.0576      15  -5.2313
      16  -5.2452      17 -70.7432      18 -70.8076      19 -70.8058      20 -70.7783
      21 -70.8004      22 -70.8050      23 -70.7898      24 -70.8188      25 -70.7966
      26 -70.8247      27 -70.7820      28 -70.8069      29 -70.7896      30 -70.8234
      31 -70.8184      32 -82.0590      33 -82.0675      34 -82.0760      35 -82.0720
      36 -82.0606      37 -82.0415      38 -82.0481      39 -82.0342      40 -82.0660
      41 -82.0607      42 -82.0559      43 -82.0385      44 -81.8324      45 -82.0449
      46 -82.0592      47 -82.0470      48 -82.0199      49 -81.9747      50 -82.0396
      51 -82.0546      52 -82.0496      53 -81.9796      54 -82.0391      55 -82.0395
      56 -82.0475      57 -82.0548      58 -82.0777      59 -82.0417      60 -82.0251
      61 -82.0274      62 -82.0457      63 -82.0389      64 -81.7347      65 -81.6576
      66 -81.6983      67 -81.7162      68 -81.7064      69 -81.6906      70 -81.7103
      71 -81.6937      72 -81.7070      73 -81.6814      74 -81.8382      75 -81.7123
      76 -81.7123      77 -81.6878      78 -81.6763      79 -81.6962      80 -63.4576
      81 -63.4806      82 -63.4776      83 -63.4724      84 -63.1785      85 -63.4825
      86 -63.4850      87 -63.4685      88 -63.4892      89 -63.4788      90 -63.4957
      91 -63.4559      92 -63.4854      93 -63.4704      94 -63.4898      95 -63.4642
      96 -64.3271      97 -64.2654      98 -64.2997      99 -64.3092     100 -64.3093
     101 -64.2880     102 -64.3087     103 -64.3062     104 -64.3126     105 -64.2947
     106 -64.4083     107 -64.3084     108 -64.3007     109 -64.2827     110 -64.3072
     111 -64.3072     112 -63.3832     113 -63.4013     114 -63.3840     115 -63.3800
     116 -63.3986     117 -63.3712     118 -63.3781     119 -63.3922     120 -63.3920
     121 -63.3988     122 -63.4049     123 -63.3969     124 -63.3759     125 -63.3706
     126 -63.3821     127 -63.3882     128 -64.2527     129 -64.1856     130 -64.1993
     131 -64.2065     132 -64.1940     133 -64.1781     134 -64.2043     135 -64.1811
     136 -64.1946     137 -64.1784     138 -64.2992     139 -64.2064     140 -64.2043
     141 -64.1824     142 -64.1202     143 -64.1825     144 -63.4607     145 -63.1162
     146 -63.1525     147 -63.1704     148 -63.1681     149 -63.1509     150 -63.1705
     151 -63.1546     152 -63.1717     153 -63.1468     154 -63.2744     155 -63.1650
     156 -63.1673     157 -63.1418     158 -63.1703     159 -63.1531     160 -64.2148
     161 -64.2206     162 -64.2031     163 -64.1852     164 -64.2000     165 -64.1808
     166 -64.1876     167 -64.1907     168 -64.2227     169 -64.1983     170 -64.2108
     171 -64.1902     172 -64.1349     173 -64.1750     174 -64.1955     175 -64.1914
     176 -63.1597     177 -63.1416     178 -63.6786     179 -63.1647     180 -63.1629
     181 -63.1429     182 -63.1518     183 -63.1518     184 -63.2297     185 -63.1322
     186 -63.1582     187 -63.1584     188 -63.1592     189 -63.1394     190 -63.1574
     191 -63.1467     192 -64.2886     193 -64.2893     194 -64.2735     195 -64.2946
     196 -64.2726     197 -64.2625     198 -64.2756     199 -64.2729     200 -64.2848
     201 -64.3112     202 -64.2757     203 -64.2708     204 -64.2734     205 -64.1815
     206 -64.2696     207 -64.2765     208 -41.0288



 E-fermi :  -1.0703     XC(G=0):  -6.3598     alpha+bet : -9.1582

 Fermi energy:        -1.4715542985

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7417      1.00000
      2     -23.7196      1.00000
      3     -23.7024      1.00000
      4     -23.6930      1.00000
      5     -23.5887      1.00000
      6     -23.5807      1.00000
      7     -23.5631      1.00000
      8     -23.5504      1.00000
      9     -23.3423      1.00000
     10     -23.3110      1.00000
     11     -23.3025      1.00000
     12     -23.2792      1.00000
     13     -23.2745      1.00000
     14     -23.2617      1.00000
     15     -23.2422      1.00000
     16     -23.2246      1.00000
     17     -23.0520      1.00000
     18     -23.0183      1.00000
     19     -23.0159      1.00000
     20     -22.9904      1.00000
     21     -22.9875      1.00000
     22     -22.9856      1.00000
     23     -22.9703      1.00000
     24     -22.9647      1.00000
     25     -22.9582      1.00000
     26     -22.9542      1.00000
     27     -22.9386      1.00000
     28     -22.9209      1.00000
     29     -22.6087      1.00000
     30     -22.5689      1.00000
     31     -22.5642      1.00000
     32     -22.5321      1.00000
     33     -22.4346      1.00000
     34     -22.3679      1.00000
     35     -22.3612      1.00000
     36     -22.3454      1.00000
     37     -22.3337      1.00000
     38     -22.3195      1.00000
     39     -22.3148      1.00000
     40     -22.3107      1.00000
     41     -22.2994      1.00000
     42     -22.2908      1.00000
     43     -22.2713      1.00000
     44     -22.2576      1.00000
     45     -21.8868      1.00000
     46     -21.8630      1.00000
     47     -21.8545      1.00000
     48     -21.8429      1.00000
     49     -21.8385      1.00000
     50     -21.8333      1.00000
     51     -21.8319      1.00000
     52     -21.8309      1.00000
     53     -21.8289      1.00000
     54     -21.8269      1.00000
     55     -21.8239      1.00000
     56     -21.8231      1.00000
     57     -21.8210      1.00000
     58     -21.8203      1.00000
     59     -21.8154      1.00000
     60     -21.8143      1.00000
     61     -21.8116      1.00000
     62     -21.8004      1.00000
     63     -21.7937      1.00000
     64     -21.7847      1.00000
     65     -21.7262      1.00000
     66     -21.5418      1.00000
     67     -21.5107      1.00000
     68     -21.4921      1.00000
     69     -21.4871      1.00000
     70     -21.4760      1.00000
     71     -21.4203      1.00000
     72     -21.4051      1.00000
     73     -21.3991      1.00000
     74     -21.3793      1.00000
     75     -21.3780      1.00000
     76     -21.3622      1.00000
     77     -21.3575      1.00000
     78     -21.3535      1.00000
     79     -21.3464      1.00000
     80     -21.2621      1.00000
     81     -21.2521      1.00000
     82     -21.1832      1.00000
     83     -21.1435      1.00000
     84     -21.1242      1.00000
     85     -21.1192      1.00000
     86     -21.1055      1.00000
     87     -21.0873      1.00000
     88     -21.0862      1.00000
     89     -21.0646      1.00000
     90     -21.0603      1.00000
     91     -21.0508      1.00000
     92     -21.0475      1.00000
     93     -21.0206      1.00000
     94     -21.0106      1.00000
     95     -21.0076      1.00000
     96     -20.9969      1.00000
     97     -20.9919      1.00000
     98     -20.9881      1.00000
     99     -20.9774      1.00000
    100     -20.9686      1.00000
    101     -20.9672      1.00000
    102     -20.9566      1.00000
    103     -20.9525      1.00000
    104     -20.9499      1.00000
    105     -20.9478      1.00000
    106     -20.9461      1.00000
    107     -20.9407      1.00000
    108     -20.9254      1.00000
    109     -20.9144      1.00000
    110     -20.9070      1.00000
    111     -20.9018      1.00000
    112     -20.8478      1.00000
    113     -20.7690      1.00000
    114     -20.7640      1.00000
    115     -20.7567      1.00000
    116     -20.7518      1.00000
    117     -20.7465      1.00000
    118     -20.7422      1.00000
    119     -20.7386      1.00000
    120     -20.7345      1.00000
    121     -20.7112      1.00000
    122     -20.5867      1.00000
    123     -20.5832      1.00000
    124     -20.5807      1.00000
    125     -20.5791      1.00000
    126     -20.5744      1.00000
    127     -20.5699      1.00000
    128     -20.5665      1.00000
    129     -13.5491      1.00000
    130     -13.5403      1.00000
    131     -13.5393      1.00000
    132     -13.5348      1.00000
    133     -13.5303      1.00000
    134     -13.5284      1.00000
    135     -13.5221      1.00000
    136     -13.5179      1.00000
    137     -13.5136      1.00000
    138     -13.5126      1.00000
    139     -13.5121      1.00000
    140     -13.5106      1.00000
    141     -13.5071      1.00000
    142     -13.5062      1.00000
    143     -13.4969      1.00000
    144     -13.4954      1.00000
    145     -13.4950      1.00000
    146     -13.4948      1.00000
    147     -13.4882      1.00000
    148     -13.4873      1.00000
    149     -13.4860      1.00000
    150     -13.4803      1.00000
    151     -13.4747      1.00000
    152     -13.4746      1.00000
    153     -13.4680      1.00000
    154     -13.4664      1.00000
    155     -13.4652      1.00000
    156     -13.4641      1.00000
    157     -13.4634      1.00000
    158     -13.4620      1.00000
    159     -13.4613      1.00000
    160     -13.4592      1.00000
    161     -13.4583      1.00000
    162     -13.4478      1.00000
    163     -13.4426      1.00000
    164     -13.4396      1.00000
    165     -13.4377      1.00000
    166     -13.4354      1.00000
    167     -13.4319      1.00000
    168     -13.4208      1.00000
    169     -13.4185      1.00000
    170     -13.4144      1.00000
    171     -13.4121      1.00000
    172     -13.3913      1.00000
    173     -13.3907      1.00000
    174     -13.3427      1.00000
    175     -13.3160      1.00000
    176     -13.2713      1.00000
    177     -11.5526      1.00000
    178     -11.4431      1.00000
    179     -11.3749      1.00000
    180     -11.3374      1.00000
    181     -10.9548      1.00000
    182     -10.9483      1.00000
    183     -10.8297      1.00000
    184     -10.8233      1.00000
    185     -10.7871      1.00000
    186     -10.7268      1.00000
    187     -10.7137      1.00000
    188     -10.6756      1.00000
    189     -10.6641      1.00000
    190     -10.5993      1.00000
    191     -10.5583      1.00000
    192     -10.4988      1.00000
    193     -10.1667      1.00000
    194     -10.1337      1.00000
    195     -10.0848      1.00000
    196     -10.0656      1.00000
    197     -10.0388      1.00000
    198      -9.9972      1.00000
    199      -9.9454      1.00000
    200      -9.9141      1.00000
    201      -9.8453      1.00000
    202      -9.8236      1.00000
    203      -9.7862      1.00000
    204      -9.7754      1.00000
    205      -9.2282      1.00000
    206      -9.0682      1.00000
    207      -8.9471      1.00000
    208      -8.9179      1.00000
    209      -8.9095      1.00000
    210      -8.8917      1.00000
    211      -8.8620      1.00000
    212      -8.8568      1.00000
    213      -8.8414      1.00000
    214      -8.7973      1.00000
    215      -8.7600      1.00000
    216      -8.6680      1.00000
    217      -8.6173      1.00000
    218      -8.4639      1.00000
    219      -8.4155      1.00000
    220      -8.3904      1.00000
    221      -8.2400      1.00000
    222      -8.1936      1.00000
    223      -8.1035      1.00000
    224      -8.0712      1.00000
    225      -8.0199      1.00000
    226      -7.9895      1.00000
    227      -7.9855      1.00000
    228      -7.9729      1.00000
    229      -7.9645      1.00000
    230      -7.9549      1.00000
    231      -7.9486      1.00000
    232      -7.9348      1.00000
    233      -7.9022      1.00000
    234      -7.8780      1.00000
    235      -7.8615      1.00000
    236      -7.8510      1.00000
    237      -7.8431      1.00000
    238      -7.8211      1.00000
    239      -7.7960      1.00000
    240      -7.7790      1.00000
    241      -7.7412      1.00000
    242      -7.7222      1.00000
    243      -7.7105      1.00000
    244      -7.6777      1.00000
    245      -7.6262      1.00000
    246      -7.5883      1.00000
    247      -7.5758      1.00000
    248      -7.5430      1.00000
    249      -7.5321      1.00000
    250      -7.5026      1.00000
    251      -7.4909      1.00000
    252      -7.4475      1.00000
    253      -7.4385      1.00000
    254      -7.3966      1.00000
    255      -7.3919      1.00000
    256      -7.3652      1.00000
    257      -7.3549      1.00000
    258      -7.3093      1.00000
    259      -7.0807      1.00000
    260      -6.8614      1.00000
    261      -6.8288      1.00000
    262      -6.8194      1.00000
    263      -6.8078      1.00000
    264      -6.7938      1.00000
    265      -6.7791      1.00000
    266      -6.7704      1.00000
    267      -6.7567      1.00000
    268      -6.7523      1.00000
    269      -6.7455      1.00000
    270      -6.7351      1.00000
    271      -6.6764      1.00000
    272      -6.6585      1.00000
    273      -6.6252      1.00000
    274      -6.6080      1.00000
    275      -6.5943      1.00000
    276      -6.5923      1.00000
    277      -6.5687      1.00000
    278      -6.5428      1.00000
    279      -6.5091      1.00000
    280      -6.4521      1.00000
    281      -6.4420      1.00000
    282      -6.4346      1.00000
    283      -6.4217      1.00000
    284      -6.4133      1.00000
    285      -6.3860      1.00000
    286      -6.3794      1.00000
    287      -6.3706      1.00000
    288      -6.3229      1.00000
    289      -6.3064      1.00000
    290      -6.2909      1.00000
    291      -6.2626      1.00000
    292      -6.2588      1.00000
    293      -6.2523      1.00000
    294      -6.2329      1.00000
    295      -6.1920      1.00000
    296      -6.1712      1.00000
    297      -6.1659      1.00000
    298      -6.1449      1.00000
    299      -6.1334      1.00000
    300      -6.1161      1.00000
    301      -6.1016      1.00000
    302      -6.0956      1.00000
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    304      -6.0333      1.00000
    305      -5.9981      1.00000
    306      -5.9713      1.00000
    307      -5.8997      1.00000
    308      -5.8710      1.00000
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    311      -5.7827      1.00000
    312      -5.7622      1.00000
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    315      -5.5922      1.00000
    316      -5.5517      1.00000
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    319      -5.4203      1.00000
    320      -5.4171      1.00000
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    730      11.8150      0.00000
    731      11.8288      0.00000
    732      11.8548      0.00000
    733      11.8701      0.00000
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    736      11.9208      0.00000
    737      11.9316      0.00000
    738      11.9564      0.00000
    739      11.9704      0.00000
    740      11.9761      0.00000
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    767      12.7177      0.00000
    768      12.7371      0.00000
 Fermi energy:        -1.0702623029

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7408      1.00000
      2     -23.7183      1.00000
      3     -23.7021      1.00000
      4     -23.6923      1.00000
      5     -23.5887      1.00000
      6     -23.5785      1.00000
      7     -23.5631      1.00000
      8     -23.5491      1.00000
      9     -23.3435      1.00000
     10     -23.3118      1.00000
     11     -23.3016      1.00000
     12     -23.2777      1.00000
     13     -23.2733      1.00000
     14     -23.2591      1.00000
     15     -23.2411      1.00000
     16     -23.2238      1.00000
     17     -23.0514      1.00000
     18     -23.0182      1.00000
     19     -23.0145      1.00000
     20     -22.9903      1.00000
     21     -22.9875      1.00000
     22     -22.9854      1.00000
     23     -22.9701      1.00000
     24     -22.9646      1.00000
     25     -22.9545      1.00000
     26     -22.9526      1.00000
     27     -22.9385      1.00000
     28     -22.9179      1.00000
     29     -22.6087      1.00000
     30     -22.5691      1.00000
     31     -22.5625      1.00000
     32     -22.5318      1.00000
     33     -22.4334      1.00000
     34     -22.3678      1.00000
     35     -22.3611      1.00000
     36     -22.3431      1.00000
     37     -22.3335      1.00000
     38     -22.3191      1.00000
     39     -22.3136      1.00000
     40     -22.3081      1.00000
     41     -22.2989      1.00000
     42     -22.2902      1.00000
     43     -22.2711      1.00000
     44     -22.2559      1.00000
     45     -21.8888      1.00000
     46     -21.8632      1.00000
     47     -21.8533      1.00000
     48     -21.8429      1.00000
     49     -21.8385      1.00000
     50     -21.8333      1.00000
     51     -21.8311      1.00000
     52     -21.8304      1.00000
     53     -21.8289      1.00000
     54     -21.8268      1.00000
     55     -21.8239      1.00000
     56     -21.8230      1.00000
     57     -21.8210      1.00000
     58     -21.8195      1.00000
     59     -21.8154      1.00000
     60     -21.8143      1.00000
     61     -21.8114      1.00000
     62     -21.8004      1.00000
     63     -21.7934      1.00000
     64     -21.7836      1.00000
     65     -21.7243      1.00000
     66     -21.5397      1.00000
     67     -21.5109      1.00000
     68     -21.4921      1.00000
     69     -21.4866      1.00000
     70     -21.4763      1.00000
     71     -21.4199      1.00000
     72     -21.4053      1.00000
     73     -21.3994      1.00000
     74     -21.3788      1.00000
     75     -21.3784      1.00000
     76     -21.3620      1.00000
     77     -21.3573      1.00000
     78     -21.3535      1.00000
     79     -21.3463      1.00000
     80     -21.2686      1.00000
     81     -21.2503      1.00000
     82     -21.1886      1.00000
     83     -21.1398      1.00000
     84     -21.1184      1.00000
     85     -21.1163      1.00000
     86     -21.0919      1.00000
     87     -21.0835      1.00000
     88     -21.0688      1.00000
     89     -21.0640      1.00000
     90     -21.0507      1.00000
     91     -21.0412      1.00000
     92     -21.0207      1.00000
     93     -21.0133      1.00000
     94     -21.0050      1.00000
     95     -21.0015      1.00000
     96     -20.9944      1.00000
     97     -20.9901      1.00000
     98     -20.9847      1.00000
     99     -20.9740      1.00000
    100     -20.9681      1.00000
    101     -20.9615      1.00000
    102     -20.9560      1.00000
    103     -20.9498      1.00000
    104     -20.9478      1.00000
    105     -20.9459      1.00000
    106     -20.9410      1.00000
    107     -20.9256      1.00000
    108     -20.9131      1.00000
    109     -20.9067      1.00000
    110     -20.9020      1.00000
    111     -20.9015      1.00000
    112     -20.7727      1.00000
    113     -20.7645      1.00000
    114     -20.7575      1.00000
    115     -20.7521      1.00000
    116     -20.7473      1.00000
    117     -20.7457      1.00000
    118     -20.7384      1.00000
    119     -20.7351      1.00000
    120     -20.6530      1.00000
    121     -20.6032      1.00000
    122     -20.5867      1.00000
    123     -20.5831      1.00000
    124     -20.5806      1.00000
    125     -20.5790      1.00000
    126     -20.5743      1.00000
    127     -20.5698      1.00000
    128     -20.5663      1.00000
    129     -13.5488      1.00000
    130     -13.5402      1.00000
    131     -13.5392      1.00000
    132     -13.5348      1.00000
    133     -13.5303      1.00000
    134     -13.5283      1.00000
    135     -13.5220      1.00000
    136     -13.5179      1.00000
    137     -13.5136      1.00000
    138     -13.5126      1.00000
    139     -13.5121      1.00000
    140     -13.5106      1.00000
    141     -13.5071      1.00000
    142     -13.5062      1.00000
    143     -13.4969      1.00000
    144     -13.4954      1.00000
    145     -13.4950      1.00000
    146     -13.4948      1.00000
    147     -13.4882      1.00000
    148     -13.4873      1.00000
    149     -13.4860      1.00000
    150     -13.4803      1.00000
    151     -13.4747      1.00000
    152     -13.4739      1.00000
    153     -13.4680      1.00000
    154     -13.4664      1.00000
    155     -13.4652      1.00000
    156     -13.4644      1.00000
    157     -13.4634      1.00000
    158     -13.4620      1.00000
    159     -13.4613      1.00000
    160     -13.4592      1.00000
    161     -13.4583      1.00000
    162     -13.4477      1.00000
    163     -13.4429      1.00000
    164     -13.4396      1.00000
    165     -13.4377      1.00000
    166     -13.4354      1.00000
    167     -13.4319      1.00000
    168     -13.4208      1.00000
    169     -13.4185      1.00000
    170     -13.4144      1.00000
    171     -13.4121      1.00000
    172     -13.3917      1.00000
    173     -13.3911      1.00000
    174     -13.3425      1.00000
    175     -13.3155      1.00000
    176     -13.2709      1.00000
    177     -11.5509      1.00000
    178     -11.4401      1.00000
    179     -11.3709      1.00000
    180     -11.3331      1.00000
    181     -10.9536      1.00000
    182     -10.9441      1.00000
    183     -10.8237      1.00000
    184     -10.8202      1.00000
    185     -10.7839      1.00000
    186     -10.7204      1.00000
    187     -10.7097      1.00000
    188     -10.6731      1.00000
    189     -10.6600      1.00000
    190     -10.5940      1.00000
    191     -10.5527      1.00000
    192     -10.4923      1.00000
    193     -10.1564      1.00000
    194     -10.1298      1.00000
    195     -10.0817      1.00000
    196     -10.0592      1.00000
    197     -10.0361      1.00000
    198      -9.9944      1.00000
    199      -9.9418      1.00000
    200      -9.9051      1.00000
    201      -9.8375      1.00000
    202      -9.8148      1.00000
    203      -9.7769      1.00000
    204      -9.7696      1.00000
    205      -9.2248      1.00000
    206      -9.0554      1.00000
    207      -8.9271      1.00000
    208      -8.9153      1.00000
    209      -8.9030      1.00000
    210      -8.8629      1.00000
    211      -8.8583      1.00000
    212      -8.8502      1.00000
    213      -8.8380      1.00000
    214      -8.7881      1.00000
    215      -8.7542      1.00000
    216      -8.6459      1.00000
    217      -8.6043      1.00000
    218      -8.4462      1.00000
    219      -8.4088      1.00000
    220      -8.3800      1.00000
    221      -8.2185      1.00000
    222      -8.1721      1.00000
    223      -8.0746      1.00000
    224      -8.0224      1.00000
    225      -7.9964      1.00000
    226      -7.9836      1.00000
    227      -7.9769      1.00000
    228      -7.9635      1.00000
    229      -7.9515      1.00000
    230      -7.9463      1.00000
    231      -7.9339      1.00000
    232      -7.9013      1.00000
    233      -7.8610      1.00000
    234      -7.8463      1.00000
    235      -7.8442      1.00000
    236      -7.8208      1.00000
    237      -7.7977      1.00000
    238      -7.7787      1.00000
    239      -7.7458      1.00000
    240      -7.7177      1.00000
    241      -7.7085      1.00000
    242      -7.7028      1.00000
    243      -7.6396      1.00000
    244      -7.5822      1.00000
    245      -7.5660      1.00000
    246      -7.5408      1.00000
    247      -7.5312      1.00000
    248      -7.5045      1.00000
    249      -7.4826      1.00000
    250      -7.4399      1.00000
    251      -7.4207      1.00000
    252      -7.3960      1.00000
    253      -7.3871      1.00000
    254      -7.3589      1.00000
    255      -7.3254      1.00000
    256      -6.9924      1.00000
    257      -6.8379      1.00000
    258      -6.8219      1.00000
    259      -6.8088      1.00000
    260      -6.7973      1.00000
    261      -6.7946      1.00000
    262      -6.7758      1.00000
    263      -6.7722      1.00000
    264      -6.7566      1.00000
    265      -6.7477      1.00000
    266      -6.7421      1.00000
    267      -6.7213      1.00000
    268      -6.6689      1.00000
    269      -6.6526      1.00000
    270      -6.6248      1.00000
    271      -6.6105      1.00000
    272      -6.5959      1.00000
    273      -6.5881      1.00000
    274      -6.5854      1.00000
    275      -6.5403      1.00000
    276      -6.5045      1.00000
    277      -6.4556      1.00000
    278      -6.4406      1.00000
    279      -6.4366      1.00000
    280      -6.4231      1.00000
    281      -6.4196      1.00000
    282      -6.4127      1.00000
    283      -6.3853      1.00000
    284      -6.3662      1.00000
    285      -6.3531      1.00000
    286      -6.3149      1.00000
    287      -6.3029      1.00000
    288      -6.2872      1.00000
    289      -6.2621      1.00000
    290      -6.2602      1.00000
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    292      -6.2278      1.00000
    293      -6.1978      1.00000
    294      -6.1722      1.00000
    295      -6.1664      1.00000
    296      -6.1591      1.00000
    297      -6.1355      1.00000
    298      -6.1144      1.00000
    299      -6.1001      1.00000
    300      -6.0921      1.00000
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    304      -5.9547      1.00000
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    307      -5.8491      1.00000
    308      -5.7830      1.00000
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    310      -5.7562      1.00000
    311      -5.7466      1.00000
    312      -5.7198      1.00000
    313      -5.5948      1.00000
    314      -5.5539      1.00000
    315      -5.4830      1.00000
    316      -5.4515      1.00000
    317      -5.4151      1.00000
    318      -5.3924      1.00000
    319      -5.3859      1.00000
    320      -5.3832      1.00000
    321      -5.3625      1.00000
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    325      -5.2968      1.00000
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    327      -5.2223      1.00000
    328      -5.1984      1.00000
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    768      12.7004      0.00000


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


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

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

 pseudopotential strength for first ion, spin component:           1
-14.287  -0.001  -0.015 -13.317  -0.001  -0.013   0.001  -0.001
 -0.001 -14.307  -0.004  -0.001 -13.335  -0.003  -0.001   0.002
 -0.015  -0.004 -14.315  -0.013  -0.003 -13.342   0.001  -0.001
-13.317  -0.001  -0.013 -12.411  -0.000  -0.012   0.001  -0.001
 -0.001 -13.335  -0.003  -0.000 -12.428  -0.003  -0.001   0.002
 -0.013  -0.003 -13.342  -0.012  -0.003 -12.434   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.001   0.002  -0.001  -0.001   0.002  -0.001  -3.606  13.708
 -0.003   0.000  -0.000  -0.002   0.000  -0.000   0.003  -0.007
  0.003  -0.003   0.000   0.003  -0.002   0.000   0.000  -0.001
  0.000   0.004   0.002   0.000   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.005   0.001  -0.002
  0.003   0.001  -0.003   0.003   0.001  -0.003   0.003  -0.007
 pseudopotential strength for first ion, spin component:           2
-14.287  -0.001  -0.015 -13.317  -0.001  -0.013   0.001  -0.001
 -0.001 -14.307  -0.004  -0.001 -13.335  -0.003  -0.001   0.002
 -0.015  -0.004 -14.315  -0.013  -0.003 -13.342   0.001  -0.001
-13.317  -0.001  -0.013 -12.411  -0.000  -0.012   0.001  -0.001
 -0.001 -13.335  -0.003  -0.000 -12.428  -0.003  -0.001   0.002
 -0.013  -0.003 -13.342  -0.012  -0.003 -12.434   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.001   0.002  -0.001  -0.001   0.002  -0.001  -3.606  13.708
 -0.003   0.000  -0.000  -0.002   0.000  -0.000   0.003  -0.007
  0.003  -0.003   0.000   0.003  -0.002   0.000   0.000  -0.001
  0.000   0.004   0.002   0.000   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.005   0.001  -0.002
  0.003   0.001  -0.003   0.003   0.001  -0.003   0.003  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.785   0.073  -0.143  -0.791  -0.076   0.130   0.023  -0.000   0.011   0.000   0.017  -0.004  -0.011
  0.073   2.609  -0.017  -0.076  -0.632   0.013  -0.057   0.001  -0.004   0.029  -0.014  -0.001  -0.011
 -0.143  -0.017   2.486   0.130   0.013  -0.516   0.035  -0.001  -0.013  -0.004  -0.012  -0.025   0.008
 -0.791  -0.076   0.130   0.806   0.079  -0.116  -0.026  -0.001  -0.009  -0.002  -0.016   0.003   0.008
 -0.076  -0.632   0.013   0.079   0.666  -0.009   0.063   0.003   0.004  -0.026   0.011   0.001   0.009
  0.130   0.013  -0.516  -0.116  -0.009   0.558  -0.039  -0.002   0.012   0.003   0.009   0.020  -0.006
  0.023  -0.057   0.035  -0.026   0.063  -0.039   0.233   0.012  -0.009   0.007  -0.001  -0.001  -0.010
 -0.000   0.001  -0.001  -0.001   0.003  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.011  -0.004  -0.013  -0.009   0.004   0.012  -0.009  -0.000   0.007   0.001   0.001  -0.002  -0.001
  0.000   0.029  -0.004  -0.002  -0.026   0.003   0.007   0.000   0.001   0.006  -0.000  -0.001  -0.004
  0.017  -0.014  -0.012  -0.016   0.011   0.009  -0.001  -0.000   0.001  -0.000   0.011  -0.001   0.002
 -0.004  -0.001  -0.025   0.003   0.001   0.020  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.011  -0.011   0.008   0.008   0.009  -0.006  -0.010  -0.001  -0.001  -0.004   0.002  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.005   0.002   0.000  -0.005  -0.002  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.002   0.001   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.005  -0.002  -0.000   0.005   0.002   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.002  -0.001  -0.000   0.002   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.001   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------




 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.032   0.031   6.095
    2        0.034   6.037   0.033   6.105
    3        0.033   6.034   0.032   6.099
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.097
    6        0.033   6.034   0.031   6.098
    7        0.034   6.037   0.033   6.104
    8        0.033   6.034   0.031   6.098
    9        0.033   6.033   0.031   6.096
   10        0.033   6.034   0.032   6.099
   11        0.033   6.034   0.032   6.099
   12        0.034   6.036   0.032   6.102
   13        0.033   6.032   0.031   6.096
   14        0.036   6.041   0.035   6.111
   15        0.033   6.035   0.032   6.100
   16        0.033   6.033   0.031   6.098
   17        0.426   0.473   0.000   0.899
   18        0.423   0.468   0.000   0.891
   19        0.423   0.468   0.000   0.891
   20        0.425   0.470   0.000   0.895
   21        0.424   0.469   0.000   0.893
   22        0.424   0.469   0.000   0.893
   23        0.424   0.469   0.000   0.893
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.425   0.471   0.000   0.896
   27        0.425   0.470   0.000   0.895
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.465   0.000   0.888
   32        0.664   1.027   0.000   1.691
   33        0.664   1.025   0.000   1.689
   34        0.664   1.026   0.000   1.690
   35        0.662   1.020   0.000   1.682
   36        0.664   1.025   0.000   1.688
   37        0.664   1.026   0.000   1.690
   38        0.664   1.027   0.000   1.691
   39        0.665   1.027   0.000   1.692
   40        0.665   1.030   0.000   1.695
   41        0.664   1.025   0.000   1.689
   42        0.664   1.025   0.000   1.689
   43        0.665   1.027   0.000   1.691
   44        0.668   1.034   0.000   1.703
   45        0.664   1.026   0.000   1.690
   46        0.664   1.025   0.000   1.689
   47        0.664   1.025   0.000   1.689
   48        0.668   1.033   0.000   1.701
   49        0.670   1.033   0.000   1.703
   50        0.666   1.027   0.000   1.693
   51        0.665   1.024   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.027   0.000   1.692
   55        0.666   1.028   0.000   1.694
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.691
   58        0.666   1.026   0.000   1.692
   59        0.666   1.028   0.000   1.695
   60        0.665   1.026   0.000   1.692
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.027   0.000   1.693
   64        0.670   1.032   0.000   1.703
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.692
   68        0.667   1.026   0.000   1.693
   69        0.667   1.026   0.000   1.693
   70        0.667   1.026   0.000   1.693
   71        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.027   0.000   1.695
   74        0.670   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.692
   77        0.667   1.026   0.000   1.693
   78        0.668   1.028   0.000   1.696
   79        0.667   1.026   0.000   1.693
   80        1.558   3.702   0.000   5.260
   81        1.557   3.698   0.000   5.254
   82        1.557   3.698   0.000   5.254
   83        1.557   3.698   0.000   5.255
   84        1.561   3.645   0.000   5.206
   85        1.557   3.698   0.000   5.255
   86        1.557   3.697   0.000   5.254
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.255
   89        1.557   3.698   0.000   5.255
   90        1.556   3.698   0.000   5.254
   91        1.556   3.697   0.000   5.253
   92        1.556   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.699   0.000   5.256
   96        1.559   3.735   0.000   5.293
   97        1.559   3.733   0.000   5.292
   98        1.557   3.730   0.000   5.288
   99        1.557   3.728   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.729   0.000   5.286
  103        1.557   3.730   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.288
  106        1.557   3.729   0.000   5.286
  107        1.557   3.731   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.729   0.000   5.286
  110        1.557   3.729   0.000   5.286
  111        1.557   3.729   0.000   5.286
  112        1.558   3.706   0.000   5.264
  113        1.563   3.648   0.000   5.211
  114        1.557   3.702   0.000   5.259
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.703   0.000   5.261
  118        1.558   3.703   0.000   5.261
  119        1.557   3.703   0.000   5.260
  120        1.558   3.703   0.000   5.261
  121        1.557   3.702   0.000   5.259
  122        1.557   3.703   0.000   5.261
  123        1.558   3.705   0.000   5.263
  124        1.557   3.701   0.000   5.259
  125        1.557   3.703   0.000   5.261
  126        1.557   3.701   0.000   5.258
  127        1.558   3.703   0.000   5.260
  128        1.556   3.748   0.000   5.303
  129        1.555   3.743   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.754   0.000   5.310
  139        1.555   3.746   0.000   5.302
  140        1.556   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.302
  142        1.556   3.751   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.565   3.631   0.000   5.196
  145        1.560   3.693   0.000   5.253
  146        1.559   3.687   0.000   5.246
  147        1.559   3.687   0.000   5.246
  148        1.559   3.687   0.000   5.246
  149        1.559   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.247
  151        1.559   3.687   0.000   5.246
  152        1.559   3.687   0.000   5.246
  153        1.559   3.687   0.000   5.246
  154        1.560   3.688   0.000   5.248
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.246
  157        1.559   3.688   0.000   5.247
  158        1.559   3.686   0.000   5.245
  159        1.559   3.686   0.000   5.245
  160        1.562   3.726   0.000   5.287
  161        1.561   3.724   0.000   5.285
  162        1.561   3.724   0.000   5.286
  163        1.560   3.722   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.725   0.000   5.286
  167        1.561   3.725   0.000   5.286
  168        1.561   3.726   0.000   5.287
  169        1.561   3.724   0.000   5.285
  170        1.561   3.724   0.000   5.286
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.725   0.000   5.286
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.695   0.000   5.254
  178        1.566   3.620   0.000   5.186
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.254
  181        1.559   3.694   0.000   5.254
  182        1.560   3.693   0.000   5.253
  183        1.560   3.694   0.000   5.254
  184        1.560   3.695   0.000   5.255
  185        1.560   3.697   0.000   5.257
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.254
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.560   3.694   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.560   3.733   0.000   5.293
  193        1.559   3.733   0.000   5.292
  194        1.559   3.731   0.000   5.291
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.735   0.000   5.294
  200        1.560   3.735   0.000   5.294
  201        1.559   3.736   0.000   5.295
  202        1.559   3.733   0.000   5.293
  203        1.559   3.733   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.740   0.000   5.301
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.293
  208        0.441   0.662   5.907   7.010
--------------------------------------------------
tot        238.792 628.800   6.416 874.009



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.000  -0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000  -0.000   0.000  -0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23        0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000  -0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37       -0.000  -0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.003   0.004   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000  -0.000   0.000  -0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.003   0.006   0.000   0.009
   50        0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63       -0.000  -0.000   0.000  -0.000
   64        0.001   0.002   0.000   0.002
   65        0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000  -0.000
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.003   0.005   0.000   0.008
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000   0.000   0.000   0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84        0.008   0.033   0.000   0.040
   85       -0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000   0.000   0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000   0.000
   96       -0.000  -0.001   0.000  -0.001
   97        0.000   0.002   0.000   0.003
   98        0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101       -0.000  -0.000   0.000  -0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105        0.000   0.000   0.000   0.000
  106       -0.000  -0.004   0.000  -0.004
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.008   0.080   0.000   0.089
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000   0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000   0.000   0.000   0.000
  131        0.000   0.000   0.000   0.000
  132       -0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135       -0.000   0.000   0.000   0.000
  136        0.000   0.000   0.000   0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000   0.000   0.000   0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000   0.000   0.000   0.000
  142        0.000   0.001   0.000   0.001
  143        0.000   0.000   0.000   0.000
  144        0.001   0.048   0.000   0.049
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000   0.000   0.000   0.000
  149       -0.000   0.000   0.000   0.000
  150       -0.000   0.000   0.000   0.000
  151       -0.000   0.000   0.000   0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.002   0.000   0.002
  155       -0.000   0.000   0.000   0.000
  156       -0.000   0.000   0.000   0.000
  157       -0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000   0.000   0.000   0.000
  160        0.000  -0.000   0.000  -0.000
  161        0.000   0.001   0.000   0.001
  162        0.000  -0.000   0.000  -0.000
  163        0.000   0.000   0.000   0.000
  164        0.000   0.000   0.000   0.000
  165        0.000   0.000   0.000   0.000
  166       -0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169        0.000   0.000   0.000   0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176       -0.000   0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.002  -0.055   0.000  -0.053
  179       -0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000   0.000
  184        0.000   0.001   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000  -0.000   0.000  -0.000
  194        0.000  -0.000   0.000  -0.000
  195       -0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199       -0.000  -0.000   0.000  -0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.001   0.000   0.001
  206       -0.000  -0.000   0.000  -0.000
  207        0.000   0.000   0.000   0.000
  208        0.012   0.037   2.695   2.744
--------------------------------------------------
tot          0.041   0.164   2.695   2.900

    FORLOC:  cpu time      0.0167: real time      0.0168
    FORHF :  cpu time    152.7970: real time    153.6350
    FORNL :  cpu time      0.7043: real time      0.7076
    STRESS:  cpu time      2.1063: real time      2.1163
    FORCOR:  cpu time      0.1971: real time      0.1980
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14548.03026-13352.70756-14502.91124   334.37706  -233.97753   902.96004
  Hartree  8688.85756  9746.01784  8691.23775   209.32657  -184.30175   710.94726
  E(xc)   -3262.51727 -3258.56718 -3261.31916    -0.93163    -0.19145     0.08742
  Local   -9984.10769-12213.56955-10005.66692  -538.91195   423.52788 -1611.49393
  n-local  -530.00375  -584.22657  -551.17765    12.22745     0.91356    -2.39946
  augment   651.01774   657.31250   651.29039    -5.48220     0.88505     0.04882
  Kinetic 19631.23652 19642.56217 19631.83335    -9.56087     5.86489    -0.80802
  Fock    -3087.80620 -3083.16049 -3084.89363     2.59516    -2.27917     0.13970
  -------------------------------------------------------------------------------------
  Total     -44.13297   -49.11845   -34.38673     3.63960    10.44147    -0.51818
  in kB     -23.33048   -25.96601   -18.17823     1.92404     5.51979    -0.27393
  external pressure =      -22.49 kB  Pullay stress =        0.00 kB


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.374E+01 -.202E+02 0.274E+02   -.407E+01 0.200E+02 -.270E+02   0.240E+00 0.165E+00 -.356E+00
   0.291E+00 -.944E+01 0.184E+02   -.623E+00 0.907E+01 -.180E+02   0.245E+00 0.271E+00 -.273E+00
   -.770E+01 0.244E+02 0.343E+02   0.745E+01 -.244E+02 -.337E+02   0.183E+00 0.254E-01 -.465E+00
   0.360E+01 -.812E+01 0.288E+02   -.386E+01 0.778E+01 -.283E+02   0.194E+00 0.246E+00 -.375E+00
   0.443E+01 -.783E+01 0.295E+02   -.471E+01 0.757E+01 -.290E+02   0.205E+00 0.200E+00 -.395E+00
   0.701E+01 -.423E+01 0.234E+02   -.728E+01 0.395E+01 -.229E+02   0.203E+00 0.207E+00 -.359E+00
   0.368E+01 -.314E+01 0.289E+02   -.411E+01 0.286E+01 -.284E+02   0.312E+00 0.209E+00 -.396E+00
   0.575E+01 -.547E+01 0.268E+02   -.607E+01 0.520E+01 -.263E+02   0.237E+00 0.203E+00 -.362E+00
   -.991E-01 0.162E+01 -.254E+02   0.346E+00 -.132E+01 0.248E+02   -.183E+00 -.226E+00 0.419E+00
   -.114E+00 0.706E+01 -.267E+02   0.365E+00 -.679E+01 0.262E+02   -.185E+00 -.200E+00 0.356E+00
   -.341E+01 0.109E+02 -.255E+02   0.369E+01 -.107E+02 0.249E+02   -.208E+00 -.161E+00 0.437E+00
   -.334E+01 0.669E+01 -.250E+02   0.365E+01 -.639E+01 0.245E+02   -.227E+00 -.220E+00 0.375E+00
   -.782E+01 0.146E+00 -.235E+02   0.815E+01 0.129E+00 0.230E+02   -.243E+00 -.204E+00 0.367E+00
   -.169E+02 0.122E+02 -.620E+02   0.169E+02 -.118E+02 0.610E+02   -.446E-01 -.268E+00 0.726E+00
   -.336E+01 0.977E+01 -.270E+02   0.369E+01 -.943E+01 0.264E+02   -.243E+00 -.252E+00 0.382E+00
   -.558E+01 0.339E+01 -.266E+02   0.586E+01 -.310E+01 0.261E+02   -.205E+00 -.210E+00 0.371E+00
   -.150E+02 -.345E+01 -.656E+01   0.140E+02 0.330E+01 0.572E+01   0.966E+00 0.170E+00 0.871E+00
   -.124E+02 -.700E+01 -.624E+01   0.116E+02 0.637E+01 0.540E+01   0.814E+00 0.684E+00 0.880E+00
   -.124E+02 -.722E+01 -.593E+01   0.116E+02 0.647E+01 0.518E+01   0.795E+00 0.807E+00 0.784E+00
   -.100E+02 -.810E+01 -.437E+01   0.962E+01 0.741E+01 0.376E+01   0.402E+00 0.749E+00 0.634E+00
   -.111E+02 -.705E+01 -.735E+01   0.104E+02 0.645E+01 0.649E+01   0.761E+00 0.657E+00 0.902E+00
   -.120E+02 -.575E+01 -.520E+01   0.112E+02 0.513E+01 0.442E+01   0.794E+00 0.676E+00 0.808E+00
   -.117E+02 -.638E+01 -.548E+01   0.109E+02 0.574E+01 0.474E+01   0.818E+00 0.695E+00 0.771E+00
   0.129E+02 0.771E+01 0.653E+01   -.121E+02 -.705E+01 -.567E+01   -.812E+00 -.719E+00 -.887E+00
   0.127E+02 0.518E+01 0.579E+01   -.120E+02 -.457E+01 -.506E+01   -.802E+00 -.667E+00 -.764E+00
   0.151E+02 0.695E+01 0.975E+01   -.143E+02 -.622E+01 -.922E+01   -.756E+00 -.793E+00 -.549E+00
   0.128E+02 0.967E+01 0.661E+01   -.120E+02 -.888E+01 -.570E+01   -.776E+00 -.862E+00 -.946E+00
   0.118E+02 0.740E+01 0.483E+01   -.109E+02 -.672E+01 -.412E+01   -.855E+00 -.744E+00 -.735E+00
   0.107E+02 0.207E+01 0.307E+01   -.989E+01 -.146E+01 -.227E+01   -.818E+00 -.669E+00 -.836E+00
   0.122E+02 0.691E+01 0.651E+01   -.113E+02 -.625E+01 -.582E+01   -.911E+00 -.725E+00 -.716E+00
   0.114E+02 0.917E+01 0.368E+01   -.106E+02 -.860E+01 -.288E+01   -.849E+00 -.624E+00 -.822E+00
   -.191E+02 -.132E+02 -.187E+02   0.213E+02 0.134E+02 0.183E+02   -.208E+01 -.219E+00 0.444E+00
   -.172E+02 -.170E+02 -.208E+02   0.194E+02 0.174E+02 0.202E+02   -.216E+01 -.338E+00 0.620E+00
   -.231E+02 -.118E+02 -.122E+02   0.253E+02 0.119E+02 0.117E+02   -.212E+01 -.130E+00 0.510E+00
   -.192E+02 -.565E+01 -.234E+02   0.215E+02 0.581E+01 0.228E+02   -.225E+01 -.153E+00 0.630E+00
   -.186E+02 -.109E+02 -.182E+02   0.207E+02 0.111E+02 0.176E+02   -.207E+01 -.254E+00 0.644E+00
   -.183E+02 -.135E+02 -.171E+02   0.204E+02 0.138E+02 0.166E+02   -.212E+01 -.341E+00 0.512E+00
   -.171E+02 -.121E+02 -.164E+02   0.193E+02 0.124E+02 0.158E+02   -.210E+01 -.303E+00 0.630E+00
   -.173E+02 -.102E+02 -.178E+02   0.195E+02 0.105E+02 0.173E+02   -.214E+01 -.314E+00 0.519E+00
   0.270E+02 0.954E+01 0.178E+02   -.296E+02 -.989E+01 -.173E+02   0.254E+01 0.349E+00 -.542E+00
   0.203E+02 0.117E+02 0.186E+02   -.224E+02 -.120E+02 -.179E+02   0.209E+01 0.267E+00 -.746E+00
   0.192E+02 0.135E+02 0.188E+02   -.213E+02 -.138E+02 -.182E+02   0.207E+01 0.335E+00 -.582E+00
   0.195E+02 0.129E+02 0.179E+02   -.215E+02 -.132E+02 -.175E+02   0.202E+01 0.309E+00 -.428E+00
   -.133E+01 0.724E+01 0.198E+02   -.212E+01 -.834E+01 -.188E+02   0.341E+01 0.109E+01 -.102E+01
   0.187E+02 0.107E+02 0.172E+02   -.207E+02 -.110E+02 -.167E+02   0.200E+01 0.323E+00 -.520E+00
   0.186E+02 0.114E+02 0.186E+02   -.208E+02 -.117E+02 -.180E+02   0.210E+01 0.230E+00 -.617E+00
   0.182E+02 0.120E+02 0.174E+02   -.204E+02 -.123E+02 -.169E+02   0.212E+01 0.292E+00 -.547E+00
   -.748E+01 0.418E+01 -.225E+02   0.998E+01 -.435E+01 0.201E+02   -.246E+01 0.166E+00 0.237E+01
   0.629E+01 0.913E+00 -.378E+02   -.300E+01 -.150E+01 0.353E+02   -.325E+01 0.581E+00 0.246E+01
   -.982E+01 0.127E+02 -.233E+02   0.121E+02 -.125E+02 0.208E+02   -.227E+01 -.182E+00 0.250E+01
   -.886E+01 0.911E+01 -.269E+02   0.112E+02 -.903E+01 0.241E+02   -.227E+01 -.811E-01 0.274E+01
   -.828E+01 0.759E+01 -.253E+02   0.105E+02 -.748E+01 0.228E+02   -.220E+01 -.106E+00 0.256E+01
   -.128E+02 0.686E+01 -.289E+02   0.145E+02 -.687E+01 0.259E+02   -.171E+01 0.138E-01 0.299E+01
   -.664E+01 0.106E+02 -.248E+02   0.900E+01 -.105E+02 0.222E+02   -.233E+01 -.172E+00 0.263E+01
   -.741E+01 0.105E+02 -.242E+02   0.970E+01 -.102E+02 0.217E+02   -.225E+01 -.245E+00 0.249E+01
   0.119E+02 -.140E+02 0.260E+02   -.143E+02 0.138E+02 -.234E+02   0.231E+01 0.160E+00 -.255E+01
   0.928E+01 -.929E+01 0.226E+02   -.116E+02 0.921E+01 -.201E+02   0.229E+01 0.895E-01 -.244E+01
   0.970E+01 -.300E+01 0.257E+02   -.120E+02 0.261E+01 -.229E+02   0.230E+01 0.384E+00 -.277E+01
   0.675E+01 -.974E+01 0.276E+02   -.925E+01 0.949E+01 -.252E+02   0.246E+01 0.257E+00 -.242E+01
   0.319E+01 -.161E+02 0.247E+02   -.549E+01 0.157E+02 -.222E+02   0.227E+01 0.420E+00 -.246E+01
   0.706E+01 -.848E+01 0.243E+02   -.940E+01 0.832E+01 -.217E+02   0.231E+01 0.153E+00 -.258E+01
   0.815E+01 -.628E+01 0.256E+02   -.104E+02 0.614E+01 -.230E+02   0.219E+01 0.137E+00 -.259E+01
   0.776E+01 -.959E+01 0.264E+02   -.100E+02 0.940E+01 -.238E+02   0.221E+01 0.186E+00 -.264E+01
   0.121E+01 -.234E+02 0.742E+01   -.447E+01 0.219E+02 -.542E+01   0.320E+01 0.139E+01 -.198E+01
   -.172E+01 -.969E+01 -.154E+02   -.165E+01 0.797E+01 0.177E+02   0.333E+01 0.169E+01 -.226E+01
   0.343E+00 -.147E+02 -.125E+02   -.354E+01 0.129E+02 0.145E+02   0.314E+01 0.181E+01 -.194E+01
   0.669E+00 -.182E+02 -.121E+02   -.397E+01 0.161E+02 0.141E+02   0.325E+01 0.204E+01 -.194E+01
   0.678E+00 -.191E+02 -.115E+02   -.387E+01 0.171E+02 0.134E+02   0.315E+01 0.195E+01 -.190E+01
   0.224E+01 -.160E+02 -.140E+02   -.545E+01 0.141E+02 0.159E+02   0.315E+01 0.189E+01 -.192E+01
   0.934E+00 -.148E+02 -.112E+02   -.425E+01 0.129E+02 0.132E+02   0.327E+01 0.188E+01 -.197E+01
   0.106E+01 -.176E+02 -.119E+02   -.432E+01 0.157E+02 0.139E+02   0.322E+01 0.188E+01 -.193E+01
   0.345E+00 0.157E+02 0.133E+02   0.290E+01 -.137E+02 -.152E+02   -.319E+01 -.188E+01 0.185E+01
   -.933E+00 0.157E+02 0.109E+02   0.411E+01 -.137E+02 -.129E+02   -.312E+01 -.199E+01 0.190E+01
   0.142E+02 0.285E+02 0.219E+02   -.116E+02 -.267E+02 -.241E+02   -.257E+01 -.171E+01 0.217E+01
   -.649E+00 0.164E+02 0.117E+02   0.395E+01 -.147E+02 -.137E+02   -.325E+01 -.165E+01 0.196E+01
   -.177E+01 0.149E+02 0.130E+02   0.504E+01 -.130E+02 -.150E+02   -.322E+01 -.188E+01 0.196E+01
   -.156E+01 0.164E+02 0.872E+01   0.485E+01 -.145E+02 -.107E+02   -.324E+01 -.190E+01 0.197E+01
   -.446E+01 0.215E+02 0.153E+02   0.740E+01 -.192E+02 -.170E+02   -.289E+01 -.220E+01 0.165E+01
   -.764E+00 0.169E+02 0.128E+02   0.396E+01 -.148E+02 -.147E+02   -.315E+01 -.200E+01 0.190E+01
   0.674E+02 0.668E+02 -.176E+02   -.801E+02 -.805E+02 0.239E+02   0.102E+02 0.111E+02 -.514E+01
   0.654E+02 0.648E+02 -.216E+02   -.779E+02 -.778E+02 0.282E+02   0.101E+02 0.105E+02 -.534E+01
   0.645E+02 0.672E+02 -.185E+02   -.770E+02 -.800E+02 0.250E+02   0.101E+02 0.104E+02 -.530E+01
   0.650E+02 0.663E+02 -.196E+02   -.777E+02 -.790E+02 0.261E+02   0.102E+02 0.103E+02 -.531E+01
   -.203E+02 0.862E+02 -.362E+02   0.304E+01 -.996E+02 0.426E+02   0.141E+02 0.108E+02 -.525E+01
   0.615E+02 0.647E+02 -.211E+02   -.739E+02 -.778E+02 0.278E+02   0.100E+02 0.106E+02 -.541E+01
   0.638E+02 0.632E+02 -.208E+02   -.766E+02 -.760E+02 0.275E+02   0.103E+02 0.104E+02 -.542E+01
   0.637E+02 0.651E+02 -.217E+02   -.764E+02 -.779E+02 0.283E+02   0.103E+02 0.104E+02 -.540E+01
   -.652E+02 -.655E+02 0.171E+02   0.780E+02 0.783E+02 -.236E+02   -.103E+02 -.105E+02 0.523E+01
   -.646E+02 -.728E+02 0.163E+02   0.775E+02 0.852E+02 -.230E+02   -.104E+02 -.999E+01 0.541E+01
   -.681E+02 -.643E+02 0.219E+02   0.809E+02 0.768E+02 -.281E+02   -.104E+02 -.102E+02 0.504E+01
   -.682E+02 -.513E+02 0.986E+01   0.809E+02 0.639E+02 -.160E+02   -.103E+02 -.102E+02 0.502E+01
   -.630E+02 -.623E+02 0.208E+02   0.755E+02 0.751E+02 -.274E+02   -.102E+02 -.104E+02 0.532E+01
   -.625E+02 -.699E+02 0.231E+02   0.749E+02 0.833E+02 -.298E+02   -.101E+02 -.109E+02 0.546E+01
   -.599E+02 -.675E+02 0.262E+02   0.724E+02 0.806E+02 -.331E+02   -.101E+02 -.107E+02 0.565E+01
   -.621E+02 -.625E+02 0.215E+02   0.748E+02 0.753E+02 -.284E+02   -.102E+02 -.104E+02 0.557E+01
   -.315E+02 -.574E+02 -.798E+02   0.387E+02 0.655E+02 0.962E+02   -.581E+01 -.663E+01 -.133E+02
   -.103E+02 -.502E+02 -.107E+03   0.140E+02 0.591E+02 0.125E+03   -.297E+01 -.720E+01 -.146E+02
   -.342E+02 -.420E+02 -.855E+02   0.417E+02 0.500E+02 0.102E+03   -.603E+01 -.645E+01 -.130E+02
   -.301E+02 -.487E+02 -.871E+02   0.371E+02 0.568E+02 0.103E+03   -.567E+01 -.654E+01 -.130E+02
   -.302E+02 -.505E+02 -.878E+02   0.373E+02 0.586E+02 0.104E+03   -.578E+01 -.651E+01 -.131E+02
   -.322E+02 -.458E+02 -.907E+02   0.398E+02 0.535E+02 0.107E+03   -.614E+01 -.627E+01 -.130E+02
   -.284E+02 -.446E+02 -.859E+02   0.355E+02 0.526E+02 0.102E+03   -.574E+01 -.646E+01 -.130E+02
   -.318E+02 -.459E+02 -.850E+02   0.394E+02 0.536E+02 0.101E+03   -.618E+01 -.629E+01 -.128E+02
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 -----------------------------------------------------------------------------------------------
   -.144E+01 -.437E+01 0.266E+00   -.313E-12 -.128E-12 -.107E-12   0.135E+01 0.368E+01 -.204E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60176      2.66589      4.96275        -0.000165     -0.000096      0.000628
      1.60877     -1.00948     11.88458        -0.000170      0.001296     -0.000650
      1.82776     10.20280      4.97957        -0.000462     -0.000293     -0.000143
     -0.17469      6.50570     11.86298        -0.000157     -0.000143      0.000202
     10.92655      2.64533      4.98096         0.000692      0.000360     -0.000670
      8.94253     -1.00501     11.85153         0.000238     -0.000185     -0.000004
      9.11263     10.14048      4.99325        -0.000075      0.000182     -0.000115
      7.13670      6.51485     11.83607         0.000057      0.000129     -0.000048
     -0.06538      1.22981      1.89272        -0.000378      0.000021     -0.000195
     -2.03255     -2.43940      8.79116         0.000013     -0.000257     -0.000111
     -1.86984      8.72682      1.89216        -0.000340      0.000674     -0.000455
     -3.84361      5.09179      8.77877        -0.000240      0.000245      0.000041
      7.26743      1.21142      1.91935         0.000501      0.000131     -0.000171
      5.30692     -2.40631      8.74861        -0.000081     -0.000356      0.000541
      5.46494      8.74080      1.89550        -0.000769     -0.001250      0.000733
      3.47097      5.08808      8.78321         0.000054     -0.000667      0.000449
      1.86053     -5.26702     12.34971         0.000066     -0.000533     -0.001265
      2.03683      5.95218      5.46960        -0.000048      0.000189     -0.000810
      0.05637      2.29932     12.33460        -0.000231     -0.000278     -0.000037
     11.19362     -1.59758      5.45574         0.000840      0.000195     -0.000475
      9.17806     -5.23719     12.33862         0.000319      0.000015     -0.000617
      9.36570      5.93838      5.46161         0.000319      0.000121     -0.000496
      7.37761      2.28066     12.34221         0.000841      0.000207      0.000898
     -0.30127      5.45363      1.41552        -0.000342      0.000327     -0.000074
     -2.28055      1.81737      8.29895         0.000295     -0.000581      0.000630
     -2.11828     12.95542      1.38753        -0.001025     -0.002528      0.000126
     -4.09643      9.29412      8.30263        -0.000298      0.000476      0.000634
      7.01950      5.44505      1.42660         0.001456      0.001194      0.000614
      5.04117      1.78817      8.30096        -0.000460     -0.001277      0.001351
      5.23011     12.95530      1.41508        -0.000575     -0.004011     -0.001588
      3.23073      9.33718      8.29366        -0.000668      0.000650      0.000271
      3.82718      5.39910      1.17082        -0.000778      0.005362      0.000980
      1.84052      1.75580      8.05976         0.001512     -0.000887      0.001051
      2.02807     12.90290      1.16585        -0.001303      0.002017     -0.000460
      0.02775      9.30449      8.04806        -0.002396      0.001197      0.001026
     11.15273      5.39087      1.17542         0.002166      0.000798      0.000946
      9.18616      1.74488      8.06615         0.000385     -0.000329     -0.000468
      9.34777     12.91436      1.16186        -0.003547     -0.002613     -0.000293
      7.36365      9.24548      8.06442         0.000280      0.003109      0.002608
     -0.27852     -1.50829      5.70661        -0.003012     -0.003598      0.000320
     -2.27851     -5.17142     12.56488        -0.000045      0.001744     -0.001399
     -2.09009      6.00423      5.70101        -0.000394     -0.000619      0.001011
     -4.07677      2.33394     12.57850        -0.000836      0.000249     -0.000481
      7.11016     -1.53631      5.71550         0.007736     -0.000599      0.007136
      5.04892     -5.18854     12.59254        -0.002162      0.001691     -0.003128
      5.22930      5.98650      5.71504         0.003234     -0.000638     -0.001486
      3.24930      2.34247     12.58200         0.001189     -0.000294      0.000172
      3.77230      2.42322      1.05522        -0.002896      0.001108     -0.003743
      1.74553     -1.24418      8.03625        -0.000401      0.001622      0.001032
      1.97191      9.92717      1.07011         0.000319     -0.000089     -0.002107
     -0.01664      6.31170      7.95492         0.000754     -0.001911      0.000934
     11.10424      2.40445      1.07878         0.004972      0.003838      0.004073
      9.18793     -1.24302      7.96700         0.002377     -0.000375     -0.001420
      9.30109      9.92745      1.07532         0.001736     -0.000900     -0.002596
      7.31908      6.26679      7.95699         0.002425      0.000735     -0.003449
     -0.23584      1.47325      5.80761        -0.000754      0.000009      0.000734
     -2.22325     -2.18876     12.67607        -0.001763     -0.000786      0.000748
     -2.04843      8.98659      5.80381        -0.000140      0.000031      0.000699
     -4.02221      5.30779     12.67458        -0.006285     -0.000505     -0.005516
      7.09557      1.44866      5.81698         0.001841      0.007432      0.005557
      5.09599     -2.20092     12.68935        -0.002743     -0.003706      0.002743
      5.28160      8.97387      5.80767        -0.000222      0.000360      0.000046
      3.29452      5.32591     12.67150         0.006281      0.000913      0.000674
      3.61905     -0.19495      2.68713        -0.003062     -0.005671     -0.008844
      1.60946     -3.85367      9.65427        -0.002130     -0.001169     -0.004676
      1.82975      7.32114      2.74262         0.001333     -0.001851     -0.002918
     -0.14744      3.69503      9.61877         0.000972     -0.001843     -0.000164
     10.95803     -0.20638      2.74323         0.000854     -0.001018     -0.000286
      8.98414     -3.85189      9.62885        -0.000016      0.000850      0.001073
      9.15482      7.31632      2.74451         0.000189      0.000749      0.000157
      7.17191      3.65606      9.62801        -0.000056      0.000231      0.000575
     -0.09105      4.08102      4.13623         0.000212     -0.001530     -0.000597
     -2.07420      0.42322     11.00938         0.002023      0.001193      0.002029
     -1.92561     11.58023      4.10741         0.006549      0.003008     -0.002979
     -3.88203      7.92110     11.01442        -0.000212      0.000259      0.001009
      7.22899      4.06372      4.14655         0.002664     -0.002224      0.001404
      5.24551      0.40968     11.02154        -0.001118     -0.001428     -0.002599
      5.48268     11.57393      4.12401        -0.000044      0.000274      0.000278
      3.44523      7.93771     11.00718         0.002245      0.003202     -0.001982
     -1.79189     -1.98075      5.82733         0.001153     -0.000138     -0.002324
     -3.80142     -5.62363     12.70718        -0.000199      0.000048     -0.001252
     -3.61492      5.55595      5.83663         0.000656     -0.000179      0.000998
     -5.60354      1.89482     12.71630         0.000494     -0.000352     -0.000023
      5.61297     -2.02951      5.88834        -0.006920      0.001982     -0.002260
      3.52818     -5.65116     12.73148         0.001806     -0.000298      0.001058
      3.70157      5.54777      5.85450        -0.000373     -0.001344     -0.000143
      1.72185      1.90353     12.72007         0.000155     -0.000228     -0.000901
      5.35374      5.84226      1.04108        -0.001846     -0.000405      0.000772
      3.37284      2.17373      7.92134        -0.000342      0.000101      0.000013
      3.55734     13.33581      1.04352         0.000009      0.000338      0.000320
      1.55975      9.73274      7.92484         0.001882      0.000725      0.000756
     12.67866      5.83704      1.03872        -0.000798     -0.000680      0.000740
     10.70355      2.21747      7.92042         0.000873      0.000354      0.000219
     10.87170     13.35966      1.00901         0.000801      0.000758     -0.000129
      8.88952      9.68332      7.91753        -0.002390      0.000067      0.000320
      3.88432      1.36989      2.28237        -0.000118     -0.003159      0.004786
      1.77250     -2.25818      9.30045         0.000002      0.000050      0.000114
      2.09984      8.88346      2.30730        -0.000700     -0.001885      0.001344
      0.10624      5.26602      9.19606        -0.000555      0.002310     -0.000550
     11.22226      1.36142      2.31993        -0.000869      0.001893     -0.001104
      9.29136     -2.29206      9.20434         0.000435      0.001183     -0.000268
      9.41757      8.88240      2.31426        -0.000484     -0.000253      0.000318
      7.44906      5.21669      9.18940         0.000428     -0.001337     -0.000348
     -0.35914      2.51715      4.56935         0.002066      0.000766      0.000211
     -2.33468     -1.14320     11.43792         0.001262     -0.000723      0.002413
     -2.19781     10.02765      4.56110         0.000322     -0.001149      0.001976
     -4.16183      6.36005     11.44632        -0.000493     -0.000774      0.000055
      6.97187      2.49823      4.58047        -0.001013      0.000294     -0.001682
      4.97456     -1.15421     11.45252        -0.000399      0.000019     -0.000533
      5.18649     10.01586      4.56361        -0.001683      0.000777     -0.000841
      3.17837      6.36939     11.43035        -0.000467     -0.000465      0.000799
      5.04012      2.32802      0.11099        -0.002810      0.000360      0.002882
      3.06145     -1.42747      7.16963        -0.008145      0.009598      0.006706
      3.23056      9.86046      0.10594        -0.001213      0.000527      0.000205
      1.24593      6.23262      6.99620         0.001099      0.000006     -0.000390
     12.36362      2.31826      0.11663        -0.002249      0.000125      0.003545
     10.44723     -1.33313      7.00642        -0.000807      0.000255      0.001514
     10.56278      9.84025      0.11751        -0.001351     -0.001151     -0.000148
      8.57624      6.19812      6.99161        -0.000722     -0.000364     -0.000571
     -1.49559      1.55249      6.76783         0.000852     -0.001254     -0.000869
     -3.48063     -2.10522     13.64108         0.000916      0.001682      0.001160
     -3.30342      9.05323      6.77123         0.001132      0.000571      0.001450
     -5.28430      5.36694     13.63255         0.000604      0.000121     -0.000585
      5.82842      1.51913      6.77050         0.001923     -0.001039     -0.001592
      3.84022     -2.11815     13.65554         0.000402      0.000622      0.000207
      4.01402      9.06839      6.75855         0.001180     -0.000730     -0.001316
      2.03338      5.40650     13.63082        -0.000228     -0.000309      0.000210
      4.85508     -1.07375      2.09891        -0.001795      0.002478      0.003306
      2.85433     -4.66803      8.97994         0.000107     -0.000780     -0.000502
      3.05296      6.44410      2.11665         0.000413     -0.001273     -0.001082
      1.08442      2.83010      8.99065         0.001391     -0.001000     -0.000250
     12.18734     -1.07483      2.11652        -0.000245      0.000968      0.000633
     10.20316     -4.74818      9.02226        -0.000659     -0.001404     -0.000560
     10.38127      6.44003      2.12235         0.001181      0.000701     -0.000463
      8.40005      2.76939      9.02585        -0.000308     -0.000467     -0.001170
     -1.31854      4.96078      4.74960        -0.000169     -0.001385     -0.000383
     -3.30903      1.28299     11.63398        -0.001028      0.000588     -0.000586
     -3.09133     12.50056      4.75328         0.000246      0.002818      0.000813
     -5.10221      8.81483     11.62489         0.000230      0.000715     -0.000377
      5.99838      4.93525      4.76859        -0.000144      0.000741      0.002221
      4.01995      1.29024     11.63912         0.000071     -0.000643     -0.001153
      4.29171     12.48858      4.74070        -0.001622      0.001104      0.000749
      2.22281      8.80870     11.64053        -0.001078      0.001034      0.001132
      3.68322     -0.20033      4.29060        -0.004070     -0.004106      0.015242
      1.72638     -3.93377     11.24487         0.000341     -0.000619      0.001680
      1.92019      7.27797      4.34008         0.001282     -0.000881      0.000893
     -0.05844      3.63792     11.21695         0.000769      0.000396      0.000820
     11.04371     -0.26119      4.34118        -0.000924      0.000297     -0.000651
      9.04846     -3.89707     11.22818        -0.000230      0.000905     -0.000041
      9.24170      7.27301      4.34281        -0.000763     -0.000488      0.000095
      7.24416      3.61755     11.22702         0.000209     -0.000188     -0.000055
     -0.17043      4.12124      2.53720        -0.000366     -0.000397     -0.000282
     -2.15620      0.47799      9.41185        -0.000618      0.001563     -0.000342
     -2.01518     11.62427      2.51413        -0.003042      0.001682     -0.004452
     -3.96299      7.95525      9.41530        -0.000763     -0.000365      0.000473
      7.13855      4.11100      2.54811        -0.000190     -0.000283     -0.001685
      5.16692      0.45763      9.42329        -0.000303     -0.000355      0.000453
      5.39045     11.61414      2.52480        -0.001548      0.000543     -0.000420
      3.35496      7.99777      9.41001        -0.000537     -0.000259      0.000579
      3.67006      3.88922      1.75105         0.000430     -0.002612     -0.000462
      1.65258      0.25594      8.65929        -0.000991      0.001055      0.000575
      1.85689     11.39880      1.75708        -0.000295     -0.000288      0.000614
     -0.13932      7.79091      8.62612         0.001227      0.003430      0.001123
     10.99963      3.88003      1.75777         0.000559     -0.001616     -0.001174
      9.07575      0.23093      8.64778         0.000731      0.001118     -0.000902
      9.19845     11.40553      1.74869        -0.000312     -0.002354     -0.001395
      7.20734      7.73557      8.64776        -0.000625     -0.000241     -0.000932
     -0.12743      0.00046      5.12438         0.000894      0.000830      0.000139
     -2.12626     -3.65997     11.98428        -0.000480     -0.001769      0.001681
     -1.93046      7.51538      5.12009        -0.000392     -0.000431      0.000747
     -3.90633      3.83841     11.98610         0.000880      0.001441      0.000653
      7.22208     -0.01968      5.13141        -0.001637     -0.003398     -0.001343
      5.19616     -3.67730     12.01318        -0.000251     -0.001319     -0.000061
      5.38572      7.49624      5.13295        -0.000248     -0.000207      0.000817
      3.40677      3.85045     11.99380         0.000518     -0.000108      0.000018
      1.31397      4.54381      4.73400        -0.000164     -0.000399      0.000019
     -0.66947      0.89400     11.60054        -0.000421     -0.000326     -0.000147
     -0.48065     12.00254      4.67360        -0.003518     -0.002169     -0.007774
     -2.47054      8.36698     11.61141        -0.000343      0.000720     -0.000451
      8.63891      4.53184      4.72889        -0.000105     -0.000769     -0.000154
      6.65484      0.87111     11.61111        -0.000218     -0.002304     -0.000471
      6.89772     12.01756      4.71567        -0.001549      0.000573      0.000272
      4.85580      8.39470     11.59657        -0.001273     -0.000342     -0.000471
      2.21494     -0.66983      2.10364         0.001648      0.002246      0.001559
      0.21235     -4.34448      9.06207         0.000621      0.001199      0.002002
      0.41909      6.85988      2.15560         0.001946      0.002190      0.001819
     -1.55376      3.22425      9.03129        -0.001125      0.001973     -0.001666
      9.55121     -0.67155      2.15100         0.001186     -0.000100     -0.000018
      7.57558     -4.29792      9.02510        -0.000782      0.000106     -0.000086
      7.74475      6.85207      2.16070        -0.000984     -0.001170      0.000209
      5.76547      3.19757      9.03052         0.000207     -0.002149     -0.000845
      1.16413      1.77625      6.57739         0.000008     -0.000554     -0.001173
     -0.82275     -1.88589     13.44781         0.001956      0.000829      0.000545
     -0.65034      9.32119      6.56365         0.000251      0.000022      0.001209
     -2.62342      5.62281     13.44380         0.001434      0.000498      0.001381
      8.48925      1.76622      6.59422        -0.000328     -0.001005     -0.002579
      6.49761     -1.89198     13.45597        -0.000555     -0.000631     -0.001790
      6.67516      9.27430      6.58902        -0.000486      0.001084     -0.000719
      4.68880      5.63811     13.44535        -0.000709      0.000296     -0.001051
      2.37421      2.11879      0.28547         0.001961      0.001265      0.002465
      0.38837     -1.53445      7.19077        -0.002270     -0.000275     -0.000304
      0.57343      9.61446      0.30100         0.001737      0.000229     -0.000006
     -1.40882      5.98254      7.18057         0.000258     -0.000675      0.000039
      9.70471      2.09304      0.31207        -0.002425     -0.000903     -0.001021
      7.80417     -1.54589      7.18651        -0.001244      0.000272     -0.002189
      7.90213      9.62279      0.30321        -0.000247     -0.000102     -0.000176
      5.91750      5.95854      7.19154        -0.000242      0.000113      0.000867
      3.81883     -1.56972      5.48814         0.019507     -0.003595     -0.007904
 -----------------------------------------------------------------------------------
    total drift:                                0.024281     -0.060945     -0.021304


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2094.76675128 eV

  energy  without entropy=    -2094.76675128  energy(sigma->0) =    -2094.76675128



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


    POTLOK:  cpu time      2.9188: real time      2.9309


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




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


    WAVPRE:  cpu time      5.6502: real time      6.8151
    FEWALD:  cpu time      0.0134: real time      0.0135
    ORTHCH:  cpu time      0.6905: real time      0.6940
    POTLOK:  cpu time      2.9137: real time      2.9259
    EDDIAG:  cpu time     82.8848: real time     83.3251
    CHARGE:  cpu time      0.2425: real time      0.2436
 writing wavefunctions
     LOOP+:  cpu time  17321.4295: real time  17437.2022


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




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


    POTLOK:  cpu time      0.2270: real time      0.2284
    SETDIJ:  cpu time      2.6876: real time      2.7015
    TRIAL :  cpu time     85.4549: real time     85.9253
    CORREC:  cpu time     86.4374: real time     86.9235
    CHARGE:  cpu time      0.2595: real time      0.2608
    --------------------------------------------
      LOOP:  cpu time    175.0814: real time    176.0555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2432945E-02  (-0.1964012E-02)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061751 magnetization       2.2355634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.15288062
  -exchange      EXHF   =      4804.34929602
  -V(xc)+E(xc)   XCENC  =      1968.18871498
  PAW double counting   =    318986.80232451  -318109.50538114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.33750268
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76429699 eV

  energy without entropy =    -2094.76429699  energy(sigma->0) =    -2094.76429699
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2273: real time      0.2284
    SETDIJ:  cpu time      2.6900: real time      2.7009
    TRIAL :  cpu time     85.3966: real time     85.8377
    CORREC:  cpu time    132.1279: real time    132.8590
    CHARGE:  cpu time      3.5432: real time      3.5601
    --------------------------------------------
      LOOP:  cpu time    223.9966: real time    225.1992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1964108E-02  (-0.3754996E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061141 magnetization       2.2355050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.26587180
  -exchange      EXHF   =      4804.35122831
  -V(xc)+E(xc)   XCENC  =      1968.18987881
  PAW double counting   =    318985.53588223  -318108.23983514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.22867544
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76626110 eV

  energy without entropy =    -2094.76626110  energy(sigma->0) =    -2094.76626110
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2678: real time      0.2692
    SETDIJ:  cpu time      2.6980: real time      2.7089
    TRIAL :  cpu time     85.2897: real time     85.7386
    CORREC:  cpu time     87.3778: real time     87.8413
    CHARGE:  cpu time      0.2445: real time      0.2456
    --------------------------------------------
      LOOP:  cpu time    175.9440: real time    176.8826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3755233E-03  (-0.7346754E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061624 magnetization       2.2354898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.25406155
  -exchange      EXHF   =      4804.35202268
  -V(xc)+E(xc)   XCENC  =      1968.18990946
  PAW double counting   =    318981.50834691  -318104.21051711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.24346895
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76663662 eV

  energy without entropy =    -2094.76663662  energy(sigma->0) =    -2094.76663662
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2249: real time      0.2260
    SETDIJ:  cpu time      2.6924: real time      2.7031
    TRIAL :  cpu time     85.5406: real time     85.9934
    CORREC:  cpu time     86.5698: real time     86.9863
    CHARGE:  cpu time      0.2438: real time      0.2448
    --------------------------------------------
      LOOP:  cpu time    175.2834: real time    176.1741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7340269E-04  (-0.2166639E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061816 magnetization       2.2354698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.22698665
  -exchange      EXHF   =      4804.35124324
  -V(xc)+E(xc)   XCENC  =      1968.18938676
  PAW double counting   =    318978.18925659  -318100.89237985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.26836206
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76671002 eV

  energy without entropy =    -2094.76671002  energy(sigma->0) =    -2094.76671002
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2275: real time      0.2286
    SETDIJ:  cpu time      2.6973: real time      2.7082
    TRIAL :  cpu time     85.4520: real time     85.8910
    CORREC:  cpu time     86.6152: real time     87.0598
    CHARGE:  cpu time      0.2434: real time      0.2446
    --------------------------------------------
      LOOP:  cpu time    175.2366: real time    176.1457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2165460E-04  (-0.8887224E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061777 magnetization       2.2354407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.23061343
  -exchange      EXHF   =      4804.35213799
  -V(xc)+E(xc)   XCENC  =      1968.18969535
  PAW double counting   =    318976.38837423  -318099.09126853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.26618921
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76673168 eV

  energy without entropy =    -2094.76673168  energy(sigma->0) =    -2094.76673168
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2259: real time      0.2270
    SETDIJ:  cpu time      2.6983: real time      2.7092
    TRIAL :  cpu time     87.5953: real time     88.0503
    CORREC:  cpu time     86.4734: real time     86.9254
    CHARGE:  cpu time      0.2415: real time      0.2426
    --------------------------------------------
      LOOP:  cpu time    177.2354: real time    178.1692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8893567E-05  (-0.4933724E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061740 magnetization       2.2354271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.23670369
  -exchange      EXHF   =      4804.35276984
  -V(xc)+E(xc)   XCENC  =      1968.18990749
  PAW double counting   =    318975.07434574  -318097.77700323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.26118866
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76674057 eV

  energy without entropy =    -2094.76674057  energy(sigma->0) =    -2094.76674057
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2250: real time      0.2261
    SETDIJ:  cpu time      2.6950: real time      2.7057
    TRIAL :  cpu time     90.2618: real time     90.7533
    CORREC:  cpu time     86.4908: real time     86.9365
    CHARGE:  cpu time      0.2425: real time      0.2436
    --------------------------------------------
      LOOP:  cpu time    179.9168: real time    180.8689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4929785E-05  (-0.4437885E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061562 magnetization       2.2353986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.23288849
  -exchange      EXHF   =      4804.35252261
  -V(xc)+E(xc)   XCENC  =      1968.18972118
  PAW double counting   =    318973.43225824  -318096.13530500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.26418599
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76674550 eV

  energy without entropy =    -2094.76674550  energy(sigma->0) =    -2094.76674550
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2247: real time      0.2258
    SETDIJ:  cpu time      2.6960: real time      2.7069
    TRIAL :  cpu time     85.5161: real time     85.9688
    CORREC:  cpu time     86.8962: real time     87.3552
    CHARGE:  cpu time      3.4969: real time      3.5130
    --------------------------------------------
      LOOP:  cpu time    178.8311: real time    179.7835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4434201E-05  (-0.5730279E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061589 magnetization       2.2353490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.22750732
  -exchange      EXHF   =      4804.35242576
  -V(xc)+E(xc)   XCENC  =      1968.18957517
  PAW double counting   =    318970.41595880  -318093.11899848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.26933581
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76674994 eV

  energy without entropy =    -2094.76674994  energy(sigma->0) =    -2094.76674994
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2242: real time      0.2254
    SETDIJ:  cpu time      2.6962: real time      2.7072
    TRIAL :  cpu time     85.3754: real time     85.8197
    CORREC:  cpu time     86.5724: real time     87.0149
    CHARGE:  cpu time      0.2428: real time      0.2440
    --------------------------------------------
      LOOP:  cpu time    175.1506: real time    176.0634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5729651E-05  (-0.8522621E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061975 magnetization       2.2352994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.22627206
  -exchange      EXHF   =      4804.35285174
  -V(xc)+E(xc)   XCENC  =      1968.18965214
  PAW double counting   =    318965.49517602  -318088.19794406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27135139
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76675567 eV

  energy without entropy =    -2094.76675567  energy(sigma->0) =    -2094.76675567
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2258: real time      0.2270
    SETDIJ:  cpu time      2.6999: real time      2.7106
    TRIAL :  cpu time     85.5833: real time     86.0238
    CORREC:  cpu time     86.5218: real time     86.9730
    CHARGE:  cpu time      0.2537: real time      0.2549
    --------------------------------------------
      LOOP:  cpu time    175.2962: real time    176.2031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8523295E-05  (-0.1141062E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061916 magnetization       2.2352437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.22853757
  -exchange      EXHF   =      4804.35344248
  -V(xc)+E(xc)   XCENC  =      1968.18980313
  PAW double counting   =    318959.46646637  -318082.16957162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.26949893
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76676419 eV

  energy without entropy =    -2094.76676419  energy(sigma->0) =    -2094.76676419
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2261: real time      0.2274
    SETDIJ:  cpu time      2.6888: real time      2.6994
    TRIAL :  cpu time     85.4134: real time     85.8781
    CORREC:  cpu time     86.4162: real time     86.8669
    CHARGE:  cpu time      0.2417: real time      0.2428
    --------------------------------------------
      LOOP:  cpu time    174.9874: real time    175.9267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1141834E-04  (-0.1271118E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061235 magnetization       2.2351907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.22358771
  -exchange      EXHF   =      4804.35332369
  -V(xc)+E(xc)   XCENC  =      1968.18959762
  PAW double counting   =    318954.32179994  -318077.02522101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27382007
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76677561 eV

  energy without entropy =    -2094.76677561  energy(sigma->0) =    -2094.76677561
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2248: real time      0.2260
    SETDIJ:  cpu time      2.6974: real time      2.7081
    TRIAL :  cpu time     85.4101: real time     85.8448
    CORREC:  cpu time     86.5692: real time     87.0279
    CHARGE:  cpu time      0.2549: real time      0.2561
    --------------------------------------------
      LOOP:  cpu time    175.1576: real time    176.0752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1272891E-04  (-0.1148227E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1060943 magnetization       2.2351626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.21577873
  -exchange      EXHF   =      4804.35304483
  -V(xc)+E(xc)   XCENC  =      1968.18929225
  PAW double counting   =    318951.72137622  -318074.42425840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.28159644
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76678834 eV

  energy without entropy =    -2094.76678834  energy(sigma->0) =    -2094.76678834
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2259: real time      0.2271
    SETDIJ:  cpu time      2.6901: real time      2.7009
    TRIAL :  cpu time     85.3660: real time     85.8116
    CORREC:  cpu time     86.5827: real time     87.0342
    CHARGE:  cpu time      0.2401: real time      0.2412
    --------------------------------------------
      LOOP:  cpu time    175.1059: real time    176.0286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1151249E-04  (-0.9171190E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061050 magnetization       2.2351674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.21673048
  -exchange      EXHF   =      4804.35340597
  -V(xc)+E(xc)   XCENC  =      1968.18933341
  PAW double counting   =    318951.83625372  -318074.53878956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.28140486
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76679985 eV

  energy without entropy =    -2094.76679985  energy(sigma->0) =    -2094.76679985
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.7584: real time      4.7801
    SETDIJ:  cpu time      3.4142: real time      3.4297
    TRIAL :  cpu time     86.5560: real time     87.0694
    CORREC:  cpu time     86.4211: real time     86.8704
    CHARGE:  cpu time      0.2561: real time      0.2574
    --------------------------------------------
      LOOP:  cpu time    181.4197: real time    182.4330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9201020E-05  (-0.6992867E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1060976 magnetization       2.2351887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.21937827
  -exchange      EXHF   =      4804.35374140
  -V(xc)+E(xc)   XCENC  =      1968.18942253
  PAW double counting   =    318954.09982600  -318076.80250161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27905105
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76680905 eV

  energy without entropy =    -2094.76680905  energy(sigma->0) =    -2094.76680905
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2244: real time      0.2255
    SETDIJ:  cpu time      2.6953: real time      2.7063
    TRIAL :  cpu time     87.2194: real time     87.6860
    CORREC:  cpu time     86.5152: real time     86.9917
    CHARGE:  cpu time      0.2401: real time      0.2412
    --------------------------------------------
      LOOP:  cpu time    176.9027: real time    177.8617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7019285E-05  (-0.5952805E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1060692 magnetization       2.2352169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.22014643
  -exchange      EXHF   =      4804.35387399
  -V(xc)+E(xc)   XCENC  =      1968.18944561
  PAW double counting   =    318957.86117196  -318080.56371286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27858029
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76681607 eV

  energy without entropy =    -2094.76681607  energy(sigma->0) =    -2094.76681607
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2242: real time      0.2254
    SETDIJ:  cpu time      2.6893: real time      2.7003
    TRIAL :  cpu time     91.0751: real time     91.5871
    CORREC:  cpu time     86.3932: real time     86.8578
    CHARGE:  cpu time      0.2398: real time      0.2409
    --------------------------------------------
      LOOP:  cpu time    180.6327: real time    181.6249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5975116E-05  (-0.4959644E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1060596 magnetization       2.2352551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.22018842
  -exchange      EXHF   =      4804.35389244
  -V(xc)+E(xc)   XCENC  =      1968.18944682
  PAW double counting   =    318963.07916683  -318085.78134047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27893118
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76682204 eV

  energy without entropy =    -2094.76682204  energy(sigma->0) =    -2094.76682204
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2248: real time      0.2261
    SETDIJ:  cpu time      2.6890: real time      2.6998
    TRIAL :  cpu time     85.3840: real time     85.8339
    CORREC:  cpu time     86.4284: real time     86.8601
    CHARGE:  cpu time      0.2424: real time      0.2435
    --------------------------------------------
      LOOP:  cpu time    174.9697: real time    175.8768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4972017E-05  (-0.4526296E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1060697 magnetization       2.2352974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.21986036
  -exchange      EXHF   =      4804.35375428
  -V(xc)+E(xc)   XCENC  =      1968.18942449
  PAW double counting   =    318968.68313315  -318091.38530781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27910271
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76682702 eV

  energy without entropy =    -2094.76682702  energy(sigma->0) =    -2094.76682702
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2240: real time      0.2251
    SETDIJ:  cpu time      2.6913: real time      2.7022
    TRIAL :  cpu time     85.3915: real time     85.8307
    CORREC:  cpu time     86.3758: real time     86.8399
    CHARGE:  cpu time      0.2574: real time      0.2586
    --------------------------------------------
      LOOP:  cpu time    174.9412: real time    175.8703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4531352E-05  (-0.4427506E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1060814 magnetization       2.2353395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.22147826
  -exchange      EXHF   =      4804.35374325
  -V(xc)+E(xc)   XCENC  =      1968.18949449
  PAW double counting   =    318973.92407781  -318096.62634496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27745583
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76683155 eV

  energy without entropy =    -2094.76683155  energy(sigma->0) =    -2094.76683155
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2235: real time      0.2247
    SETDIJ:  cpu time      2.6951: real time      2.7059
    TRIAL :  cpu time     85.4296: real time     85.8847
    CORREC:  cpu time     86.6061: real time     87.0612
    CHARGE:  cpu time      0.2412: real time      0.2422
    --------------------------------------------
      LOOP:  cpu time    175.2070: real time    176.1323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4426736E-05  (-0.4510373E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1060975 magnetization       2.2353837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.22341631
  -exchange      EXHF   =      4804.35379613
  -V(xc)+E(xc)   XCENC  =      1968.18960994
  PAW double counting   =    318978.14541248  -318100.84756687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27580328
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76683598 eV

  energy without entropy =    -2094.76683598  energy(sigma->0) =    -2094.76683598
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2254: real time      0.2265
    SETDIJ:  cpu time      2.6873: real time      2.6980
    TRIAL :  cpu time     85.9562: real time     86.4052
    CORREC:  cpu time     86.3214: real time     86.7655
    CHARGE:  cpu time      0.2571: real time      0.2584
    --------------------------------------------
      LOOP:  cpu time    175.4584: real time    176.3667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4501116E-05  (-0.4082205E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061174 magnetization       2.2354265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.22399026
  -exchange      EXHF   =      4804.35373530
  -V(xc)+E(xc)   XCENC  =      1968.18969034
  PAW double counting   =    318980.88949273  -318103.59153737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27536316
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76684048 eV

  energy without entropy =    -2094.76684048  energy(sigma->0) =    -2094.76684048
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2249: real time      0.2260
    SETDIJ:  cpu time      2.6966: real time      2.7074
    TRIAL :  cpu time     85.3738: real time     85.8170
    CORREC:  cpu time     86.3979: real time     86.8501
    CHARGE:  cpu time      0.2420: real time      0.2431
    --------------------------------------------
      LOOP:  cpu time    174.9362: real time    175.8571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4068444E-05  (-0.3528060E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061334 magnetization       2.2354643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.22500411
  -exchange      EXHF   =      4804.35364995
  -V(xc)+E(xc)   XCENC  =      1968.18976966
  PAW double counting   =    318981.59455239  -318104.29669785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27424653
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76684454 eV

  energy without entropy =    -2094.76684454  energy(sigma->0) =    -2094.76684454
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2228: real time      0.2240
    SETDIJ:  cpu time      2.6979: real time      2.7086
    TRIAL :  cpu time     85.3945: real time     85.8321
    CORREC:  cpu time     86.3194: real time     86.7724
    CHARGE:  cpu time      0.2555: real time      0.2567
    --------------------------------------------
      LOOP:  cpu time    174.9013: real time    175.8071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3510821E-05  (-0.2682780E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061424 magnetization       2.2354853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.22575117
  -exchange      EXHF   =      4804.35350392
  -V(xc)+E(xc)   XCENC  =      1968.18982098
  PAW double counting   =    318980.53172127  -318103.23399176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27328324
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76684806 eV

  energy without entropy =    -2094.76684806  energy(sigma->0) =    -2094.76684806
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2236: real time      0.2247
    SETDIJ:  cpu time      2.6934: real time      2.7042
    TRIAL :  cpu time     85.3430: real time     85.7776
    CORREC:  cpu time     86.3826: real time     86.8854
    CHARGE:  cpu time      0.2564: real time      0.2577
    --------------------------------------------
      LOOP:  cpu time    174.9001: real time    175.8630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2658414E-05  (-0.2230916E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061507 magnetization       2.2355023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.22541330
  -exchange      EXHF   =      4804.35332599
  -V(xc)+E(xc)   XCENC  =      1968.18983340
  PAW double counting   =    318978.45790965  -318101.16013170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27350669
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76685071 eV

  energy without entropy =    -2094.76685071  energy(sigma->0) =    -2094.76685071
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2234: real time      0.2245
    SETDIJ:  cpu time      2.6990: real time      2.7095
    TRIAL :  cpu time     85.5211: real time     85.9616
    CORREC:  cpu time     86.4384: real time     86.8945
    CHARGE:  cpu time      0.2563: real time      0.2576
    --------------------------------------------
      LOOP:  cpu time    175.1392: real time    176.0610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2213787E-05  (-0.1839149E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061618 magnetization       2.2355178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.22683136
  -exchange      EXHF   =      4804.35332590
  -V(xc)+E(xc)   XCENC  =      1968.18991239
  PAW double counting   =    318975.69456707  -318098.39670632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27225255
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76685293 eV

  energy without entropy =    -2094.76685293  energy(sigma->0) =    -2094.76685293
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2241: real time      0.2252
    SETDIJ:  cpu time      2.6941: real time      2.7048
    TRIAL :  cpu time     85.4039: real time     85.8390
    CORREC:  cpu time     86.3951: real time     86.8973
    CHARGE:  cpu time      0.2390: real time      0.2407
    --------------------------------------------
      LOOP:  cpu time    174.9572: real time    175.9183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1823796E-05  (-0.1643297E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061687 magnetization       2.2355284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.22811373
  -exchange      EXHF   =      4804.35331044
  -V(xc)+E(xc)   XCENC  =      1968.18997172
  PAW double counting   =    318972.69331042  -318095.39552845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27093709
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76685475 eV

  energy without entropy =    -2094.76685475  energy(sigma->0) =    -2094.76685475
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2237: real time      0.2250
    SETDIJ:  cpu time      2.6953: real time      2.7077
    TRIAL :  cpu time     85.2509: real time     85.7386
    CORREC:  cpu time     86.4257: real time     86.8756
    CHARGE:  cpu time      0.2411: real time      0.2422
    --------------------------------------------
      LOOP:  cpu time    174.8380: real time    175.7984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1630193E-05  (-0.1635927E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061696 magnetization       2.2355323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.22839082
  -exchange      EXHF   =      4804.35321883
  -V(xc)+E(xc)   XCENC  =      1968.18998321
  PAW double counting   =    318969.60431233  -318092.30662666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27048522
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76685638 eV

  energy without entropy =    -2094.76685638  energy(sigma->0) =    -2094.76685638
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2245: real time      0.2256
    SETDIJ:  cpu time      2.6939: real time      2.7046
    TRIAL :  cpu time     97.3618: real time     97.8984
    CORREC:  cpu time     86.4490: real time     86.9456
    CHARGE:  cpu time      0.2412: real time      0.2424
    --------------------------------------------
      LOOP:  cpu time    186.9716: real time    188.0302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1624470E-05  (-0.1646389E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061674 magnetization       2.2355331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.22833099
  -exchange      EXHF   =      4804.35311967
  -V(xc)+E(xc)   XCENC  =      1968.18997928
  PAW double counting   =    318966.51804142  -318089.22035432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27044500
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76685801 eV

  energy without entropy =    -2094.76685801  energy(sigma->0) =    -2094.76685801
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2264: real time      0.2275
    SETDIJ:  cpu time      2.6969: real time      2.7076
    TRIAL :  cpu time     85.3519: real time     85.7972
    CORREC:  cpu time     91.8004: real time     92.3019
    CHARGE:  cpu time      0.2417: real time      0.2429
    --------------------------------------------
      LOOP:  cpu time    180.3184: real time    181.2903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1639204E-05  (-0.1661241E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061690 magnetization       2.2355324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.22924960
  -exchange      EXHF   =      4804.35312148
  -V(xc)+E(xc)   XCENC  =      1968.19001098
  PAW double counting   =    318963.76871573  -318086.47098640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.26960377
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76685965 eV

  energy without entropy =    -2094.76685965  energy(sigma->0) =    -2094.76685965
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2254: real time      0.2265
    SETDIJ:  cpu time      2.6953: real time      2.7061
    TRIAL :  cpu time     85.5377: real time     85.9816
    CORREC:  cpu time     86.5705: real time     87.0200
    CHARGE:  cpu time      0.2551: real time      0.2566
    --------------------------------------------
      LOOP:  cpu time    175.2851: real time    176.2038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1656819E-05  (-0.1574549E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061716 magnetization       2.2355277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.23028577
  -exchange      EXHF   =      4804.35315631
  -V(xc)+E(xc)   XCENC  =      1968.19004630
  PAW double counting   =    318961.66138548  -318084.36367604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.26861953
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76686130 eV

  energy without entropy =    -2094.76686130  energy(sigma->0) =    -2094.76686130
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2263: real time      0.2276
    SETDIJ:  cpu time      2.6931: real time      2.7057
    TRIAL :  cpu time     85.6219: real time     86.0791
    CORREC:  cpu time     86.5915: real time     87.0521
    CHARGE:  cpu time      2.7618: real time      2.7763
    --------------------------------------------
      LOOP:  cpu time    177.8959: real time    178.8440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1569319E-05  (-0.1632992E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061674 magnetization       2.2355186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.23059721
  -exchange      EXHF   =      4804.35315764
  -V(xc)+E(xc)   XCENC  =      1968.19005107
  PAW double counting   =    318960.46071377  -318083.16303438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.26828570
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76686287 eV

  energy without entropy =    -2094.76686287  energy(sigma->0) =    -2094.76686287
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      4.4201: real time      4.4401
    SETDIJ:  cpu time      2.9017: real time      3.1488
    TRIAL :  cpu time     97.7914: real time    100.0956
    CORREC:  cpu time     86.3879: real time     86.8414
    CHARGE:  cpu time      0.2428: real time      0.2439
    --------------------------------------------
      LOOP:  cpu time    191.7962: real time    194.8249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1631603E-05  (-0.1590712E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061606 magnetization       2.2355056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.23050534
  -exchange      EXHF   =      4804.35313312
  -V(xc)+E(xc)   XCENC  =      1968.19002961
  PAW double counting   =    318960.11680098  -318082.81908333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.26837147
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76686450 eV

  energy without entropy =    -2094.76686450  energy(sigma->0) =    -2094.76686450
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2281: real time      0.2292
    SETDIJ:  cpu time      2.6917: real time      2.7027
    TRIAL :  cpu time     85.9244: real time     86.3690
    CORREC:  cpu time     86.4530: real time     86.9083
    CHARGE:  cpu time      0.2421: real time      0.2433
    --------------------------------------------
      LOOP:  cpu time    175.5508: real time    176.4668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1590514E-05  (-0.8920418E-06)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061628 magnetization       2.2355028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.23022260
  -exchange      EXHF   =      4804.35310247
  -V(xc)+E(xc)   XCENC  =      1968.18999192
  PAW double counting   =    318960.74855020  -318083.45071722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.26870279
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76686609 eV

  energy without entropy =    -2094.76686609  energy(sigma->0) =    -2094.76686609
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2281: real time      0.2293
    SETDIJ:  cpu time      2.6986: real time      2.7097
    TRIAL :  cpu time     85.5472: real time     85.9948
    CORREC:  cpu time     86.5300: real time     87.0356
    EDDIAG:  cpu time     83.0899: real time     83.5263
    CHARGE:  cpu time      0.2584: real time      0.2596
    --------------------------------------------
      LOOP:  cpu time    258.3532: real time    259.7689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8940178E-06  (-0.9925864E-06)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061658 magnetization       2.2354975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.88658716
  -Hartree energ DENC   =    -27126.23022161
  -exchange      EXHF   =      4804.35311286
  -V(xc)+E(xc)   XCENC  =      1968.18998725
  PAW double counting   =    318961.23432031  -318083.93649985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.26868582
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76686699 eV

  energy without entropy =    -2094.76686699  energy(sigma->0) =    -2094.76686699
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.7015


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2682       2  -5.1809       3  -5.1865       4  -5.2098       5  -5.2563
       6  -5.2307       7  -5.2130       8  -5.2396       9  -5.2634      10  -5.2165
      11  -5.2560      12  -5.2122      13  -5.2578      14  -5.0574      15  -5.2318
      16  -5.2445      17 -70.7427      18 -70.8056      19 -70.8068      20 -70.7800
      21 -70.8026      22 -70.8064      23 -70.7915      24 -70.8203      25 -70.7968
      26 -70.8259      27 -70.7836      28 -70.8067      29 -70.7898      30 -70.8224
      31 -70.8184      32 -82.0580      33 -82.0660      34 -82.0758      35 -82.0709
      36 -82.0617      37 -82.0430      38 -82.0503      39 -82.0345      40 -82.0634
      41 -82.0623      42 -82.0557      43 -82.0402      44 -81.8321      45 -82.0419
      46 -82.0580      47 -82.0470      48 -82.0170      49 -81.9704      50 -82.0396
      51 -82.0542      52 -82.0476      53 -81.9821      54 -82.0402      55 -82.0396
      56 -82.0452      57 -82.0561      58 -82.0769      59 -82.0427      60 -82.0247
      61 -82.0270      62 -82.0451      63 -82.0386      64 -81.7335      65 -81.6573
      66 -81.6979      67 -81.7173      68 -81.7059      69 -81.6927      70 -81.7114
      71 -81.6943      72 -81.7059      73 -81.6829      74 -81.8380      75 -81.7137
      76 -81.7126      77 -81.6869      78 -81.6768      79 -81.6960      80 -63.4587
      81 -63.4822      82 -63.4782      83 -63.4745      84 -63.1794      85 -63.4813
      86 -63.4826      87 -63.4685      88 -63.4887      89 -63.4780      90 -63.4948
      91 -63.4547      92 -63.4872      93 -63.4712      94 -63.4900      95 -63.4657
      96 -64.3226      97 -64.2634      98 -64.2990      99 -64.3093     100 -64.3083
     101 -64.2900     102 -64.3095     103 -64.3061     104 -64.3114     105 -64.2958
     106 -64.4064     107 -64.3107     108 -64.3009     109 -64.2810     110 -64.3071
     111 -64.3058     112 -63.3817     113 -63.3956     114 -63.3848     115 -63.3788
     116 -63.3990     117 -63.3738     118 -63.3804     119 -63.3939     120 -63.3915
     121 -63.4007     122 -63.4053     123 -63.3986     124 -63.3760     125 -63.3713
     126 -63.3816     127 -63.3866     128 -64.2536     129 -64.1860     130 -64.2010
     131 -64.2066     132 -64.1950     133 -64.1802     134 -64.2052     135 -64.1819
     136 -64.1937     137 -64.1797     138 -64.2968     139 -64.2079     140 -64.2040
     141 -64.1821     142 -64.1203     143 -64.1808     144 -63.4544     145 -63.1146
     146 -63.1509     147 -63.1710     148 -63.1684     149 -63.1530     150 -63.1716
     151 -63.1560     152 -63.1718     153 -63.1474     154 -63.2759     155 -63.1659
     156 -63.1663     157 -63.1423     158 -63.1705     159 -63.1535     160 -64.2117
     161 -64.2187     162 -64.2021     163 -64.1839     164 -64.2009     165 -64.1825
     166 -64.1894     167 -64.1905     168 -64.2192     169 -64.2006     170 -64.2103
     171 -64.1923     172 -64.1309     173 -64.1750     174 -64.1950     175 -64.1910
     176 -63.1581     177 -63.1434     178 -63.6780     179 -63.1654     180 -63.1643
     181 -63.1424     182 -63.1530     183 -63.1533     184 -63.2312     185 -63.1339
     186 -63.1588     187 -63.1589     188 -63.1575     189 -63.1404     190 -63.1580
     191 -63.1468     192 -64.2859     193 -64.2888     194 -64.2728     195 -64.2931
     196 -64.2749     197 -64.2618     198 -64.2749     199 -64.2758     200 -64.2853
     201 -64.3079     202 -64.2765     203 -64.2705     204 -64.2684     205 -64.1852
     206 -64.2703     207 -64.2758     208 -41.0263



 E-fermi :  -1.1115     XC(G=0):  -6.3598     alpha+bet : -9.1582

 Fermi energy:        -1.4953857362

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7413      1.00000
      2     -23.7186      1.00000
      3     -23.7023      1.00000
      4     -23.6932      1.00000
      5     -23.5887      1.00000
      6     -23.5794      1.00000
      7     -23.5631      1.00000
      8     -23.5509      1.00000
      9     -23.3416      1.00000
     10     -23.3103      1.00000
     11     -23.3025      1.00000
     12     -23.2792      1.00000
     13     -23.2748      1.00000
     14     -23.2614      1.00000
     15     -23.2420      1.00000
     16     -23.2245      1.00000
     17     -23.0517      1.00000
     18     -23.0182      1.00000
     19     -23.0159      1.00000
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    608       9.2698      0.00000
    609       9.3189      0.00000
    610       9.3455      0.00000
    611       9.3630      0.00000
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    613       9.3881      0.00000
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    639       9.8605      0.00000
    640       9.8848      0.00000
    641       9.9207      0.00000
    642       9.9279      0.00000
    643       9.9391      0.00000
    644       9.9624      0.00000
    645       9.9909      0.00000
    646      10.0471      0.00000
    647      10.0823      0.00000
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    661      10.3453      0.00000
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    663      10.3535      0.00000
    664      10.3777      0.00000
    665      10.3984      0.00000
    666      10.4125      0.00000
    667      10.4922      0.00000
    668      10.5019      0.00000
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    670      10.5411      0.00000
    671      10.5445      0.00000
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    699      11.1299      0.00000
    700      11.1638      0.00000
    701      11.1823      0.00000
    702      11.1927      0.00000
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    705      11.2230      0.00000
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    728      11.6928      0.00000
    729      11.7577      0.00000
    730      11.7839      0.00000
    731      11.8117      0.00000
    732      11.8344      0.00000
    733      11.8565      0.00000
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    736      11.8984      0.00000
    737      11.9082      0.00000
    738      11.9298      0.00000
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    740      11.9630      0.00000
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    745      12.0438      0.00000
    746      12.0612      0.00000
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    750      12.1312      0.00000
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    755      12.2320      0.00000
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    765      12.5020      0.00000
    766      12.5536      0.00000
    767      12.6407      0.00000
    768      12.6683      0.00000
 Fermi energy:        -1.1115219264

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7404      1.00000
      2     -23.7174      1.00000
      3     -23.7019      1.00000
      4     -23.6925      1.00000
      5     -23.5887      1.00000
      6     -23.5772      1.00000
      7     -23.5631      1.00000
      8     -23.5495      1.00000
      9     -23.3426      1.00000
     10     -23.3113      1.00000
     11     -23.3016      1.00000
     12     -23.2778      1.00000
     13     -23.2736      1.00000
     14     -23.2588      1.00000
     15     -23.2408      1.00000
     16     -23.2237      1.00000
     17     -23.0510      1.00000
     18     -23.0181      1.00000
     19     -23.0145      1.00000
     20     -22.9892      1.00000
     21     -22.9873      1.00000
     22     -22.9855      1.00000
     23     -22.9704      1.00000
     24     -22.9641      1.00000
     25     -22.9545      1.00000
     26     -22.9524      1.00000
     27     -22.9390      1.00000
     28     -22.9176      1.00000
     29     -22.6080      1.00000
     30     -22.5690      1.00000
     31     -22.5621      1.00000
     32     -22.5319      1.00000
     33     -22.4332      1.00000
     34     -22.3676      1.00000
     35     -22.3607      1.00000
     36     -22.3424      1.00000
     37     -22.3334      1.00000
     38     -22.3191      1.00000
     39     -22.3131      1.00000
     40     -22.3077      1.00000
     41     -22.2992      1.00000
     42     -22.2906      1.00000
     43     -22.2709      1.00000
     44     -22.2565      1.00000
     45     -21.8869      1.00000
     46     -21.8622      1.00000
     47     -21.8503      1.00000
     48     -21.8427      1.00000
     49     -21.8382      1.00000
     50     -21.8338      1.00000
     51     -21.8309      1.00000
     52     -21.8303      1.00000
     53     -21.8300      1.00000
     54     -21.8281      1.00000
     55     -21.8239      1.00000
     56     -21.8224      1.00000
     57     -21.8195      1.00000
     58     -21.8185      1.00000
     59     -21.8161      1.00000
     60     -21.8139      1.00000
     61     -21.8123      1.00000
     62     -21.7998      1.00000
     63     -21.7930      1.00000
     64     -21.7844      1.00000
     65     -21.7247      1.00000
     66     -21.5398      1.00000
     67     -21.5117      1.00000
     68     -21.4928      1.00000
     69     -21.4867      1.00000
     70     -21.4766      1.00000
     71     -21.4208      1.00000
     72     -21.4053      1.00000
     73     -21.3999      1.00000
     74     -21.3791      1.00000
     75     -21.3786      1.00000
     76     -21.3626      1.00000
     77     -21.3572      1.00000
     78     -21.3537      1.00000
     79     -21.3467      1.00000
     80     -21.2699      1.00000
     81     -21.2501      1.00000
     82     -21.1888      1.00000
     83     -21.1399      1.00000
     84     -21.1187      1.00000
     85     -21.1166      1.00000
     86     -21.0921      1.00000
     87     -21.0832      1.00000
     88     -21.0693      1.00000
     89     -21.0646      1.00000
     90     -21.0514      1.00000
     91     -21.0414      1.00000
     92     -21.0217      1.00000
     93     -21.0137      1.00000
     94     -21.0050      1.00000
     95     -21.0019      1.00000
     96     -20.9943      1.00000
     97     -20.9907      1.00000
     98     -20.9844      1.00000
     99     -20.9741      1.00000
    100     -20.9683      1.00000
    101     -20.9615      1.00000
    102     -20.9563      1.00000
    103     -20.9503      1.00000
    104     -20.9483      1.00000
    105     -20.9466      1.00000
    106     -20.9421      1.00000
    107     -20.9258      1.00000
    108     -20.9138      1.00000
    109     -20.9071      1.00000
    110     -20.9025      1.00000
    111     -20.9018      1.00000
    112     -20.7727      1.00000
    113     -20.7649      1.00000
    114     -20.7572      1.00000
    115     -20.7526      1.00000
    116     -20.7473      1.00000
    117     -20.7460      1.00000
    118     -20.7393      1.00000
    119     -20.7355      1.00000
    120     -20.6482      1.00000
    121     -20.6028      1.00000
    122     -20.5869      1.00000
    123     -20.5833      1.00000
    124     -20.5800      1.00000
    125     -20.5794      1.00000
    126     -20.5751      1.00000
    127     -20.5708      1.00000
    128     -20.5672      1.00000
    129     -13.5470      1.00000
    130     -13.5390      1.00000
    131     -13.5386      1.00000
    132     -13.5358      1.00000
    133     -13.5299      1.00000
    134     -13.5279      1.00000
    135     -13.5210      1.00000
    136     -13.5173      1.00000
    137     -13.5141      1.00000
    138     -13.5135      1.00000
    139     -13.5126      1.00000
    140     -13.5089      1.00000
    141     -13.5073      1.00000
    142     -13.5071      1.00000
    143     -13.4977      1.00000
    144     -13.4958      1.00000
    145     -13.4957      1.00000
    146     -13.4942      1.00000
    147     -13.4893      1.00000
    148     -13.4872      1.00000
    149     -13.4863      1.00000
    150     -13.4815      1.00000
    151     -13.4756      1.00000
    152     -13.4717      1.00000
    153     -13.4676      1.00000
    154     -13.4663      1.00000
    155     -13.4657      1.00000
    156     -13.4642      1.00000
    157     -13.4638      1.00000
    158     -13.4614      1.00000
    159     -13.4611      1.00000
    160     -13.4599      1.00000
    161     -13.4580      1.00000
    162     -13.4471      1.00000
    163     -13.4427      1.00000
    164     -13.4408      1.00000
    165     -13.4373      1.00000
    166     -13.4358      1.00000
    167     -13.4331      1.00000
    168     -13.4219      1.00000
    169     -13.4182      1.00000
    170     -13.4147      1.00000
    171     -13.4129      1.00000
    172     -13.3915      1.00000
    173     -13.3908      1.00000
    174     -13.3423      1.00000
    175     -13.3154      1.00000
    176     -13.2707      1.00000
    177     -11.5506      1.00000
    178     -11.4396      1.00000
    179     -11.3707      1.00000
    180     -11.3328      1.00000
    181     -10.9535      1.00000
    182     -10.9433      1.00000
    183     -10.8235      1.00000
    184     -10.8199      1.00000
    185     -10.7838      1.00000
    186     -10.7198      1.00000
    187     -10.7098      1.00000
    188     -10.6727      1.00000
    189     -10.6601      1.00000
    190     -10.5937      1.00000
    191     -10.5525      1.00000
    192     -10.4921      1.00000
    193     -10.1561      1.00000
    194     -10.1299      1.00000
    195     -10.0816      1.00000
    196     -10.0593      1.00000
    197     -10.0358      1.00000
    198      -9.9939      1.00000
    199      -9.9420      1.00000
    200      -9.9044      1.00000
    201      -9.8373      1.00000
    202      -9.8147      1.00000
    203      -9.7771      1.00000
    204      -9.7690      1.00000
    205      -9.2247      1.00000
    206      -9.0551      1.00000
    207      -8.9264      1.00000
    208      -8.9152      1.00000
    209      -8.9031      1.00000
    210      -8.8625      1.00000
    211      -8.8581      1.00000
    212      -8.8505      1.00000
    213      -8.8379      1.00000
    214      -8.7883      1.00000
    215      -8.7543      1.00000
    216      -8.6459      1.00000
    217      -8.6041      1.00000
    218      -8.4460      1.00000
    219      -8.4088      1.00000
    220      -8.3803      1.00000
    221      -8.2182      1.00000
    222      -8.1723      1.00000
    223      -8.0746      1.00000
    224      -8.0220      1.00000
    225      -7.9958      1.00000
    226      -7.9839      1.00000
    227      -7.9769      1.00000
    228      -7.9634      1.00000
    229      -7.9513      1.00000
    230      -7.9467      1.00000
    231      -7.9342      1.00000
    232      -7.9013      1.00000
    233      -7.8610      1.00000
    234      -7.8461      1.00000
    235      -7.8445      1.00000
    236      -7.8209      1.00000
    237      -7.7977      1.00000
    238      -7.7786      1.00000
    239      -7.7458      1.00000
    240      -7.7174      1.00000
    241      -7.7088      1.00000
    242      -7.7025      1.00000
    243      -7.6392      1.00000
    244      -7.5825      1.00000
    245      -7.5655      1.00000
    246      -7.5406      1.00000
    247      -7.5310      1.00000
    248      -7.5042      1.00000
    249      -7.4825      1.00000
    250      -7.4397      1.00000
    251      -7.4200      1.00000
    252      -7.3960      1.00000
    253      -7.3872      1.00000
    254      -7.3588      1.00000
    255      -7.3255      1.00000
    256      -6.9900      1.00000
    257      -6.8384      1.00000
    258      -6.8221      1.00000
    259      -6.8090      1.00000
    260      -6.7968      1.00000
    261      -6.7949      1.00000
    262      -6.7762      1.00000
    263      -6.7723      1.00000
    264      -6.7570      1.00000
    265      -6.7477      1.00000
    266      -6.7424      1.00000
    267      -6.7223      1.00000
    268      -6.6692      1.00000
    269      -6.6537      1.00000
    270      -6.6245      1.00000
    271      -6.6111      1.00000
    272      -6.5961      1.00000
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    274      -6.5847      1.00000
    275      -6.5401      1.00000
    276      -6.5043      1.00000
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    278      -6.4393      1.00000
    279      -6.4365      1.00000
    280      -6.4233      1.00000
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    286      -6.3145      1.00000
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    288      -6.2873      1.00000
    289      -6.2622      1.00000
    290      -6.2600      1.00000
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    292      -6.2277      1.00000
    293      -6.1985      1.00000
    294      -6.1720      1.00000
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    296      -6.1592      1.00000
    297      -6.1359      1.00000
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    300      -6.0923      1.00000
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    304      -5.9548      1.00000
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    428      -3.6293      1.00000
    429      -3.6219      1.00000
    430      -3.6060      1.00000
    431      -3.5944      1.00000
    432      -3.5715      1.00000
    433      -3.5523      1.00000
    434      -3.5505      1.00000
    435      -3.5425      1.00000
    436      -3.5347      1.00000
    437      -3.5249      1.00000
    438      -3.5198      1.00000
    439      -3.5011      1.00000
    440      -3.4820      1.00000
    441      -3.4723      1.00000
    442      -3.4667      1.00000
    443      -3.4664      1.00000
    444      -3.4597      1.00000
    445      -3.4522      1.00000
    446      -3.4283      1.00000
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    450      -3.3662      1.00000
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    453      -3.3337      1.00000
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    455      -3.3130      1.00000
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    457      -3.2787      1.00000
    458      -3.2716      1.00000
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    461      -3.2444      1.00000
    462      -3.2357      1.00000
    463      -3.2338      1.00000
    464      -3.2115      1.00000
    465      -3.2072      1.00000
    466      -3.1890      1.00000
    467      -3.1726      1.00000
    468      -3.1634      1.00000
    469      -3.1389      1.00000
    470      -3.1225      1.00000
    471      -3.1008      1.00000
    472      -3.0946      1.00000
    473      -3.0917      1.00000
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    475      -3.0769      1.00000
    476      -3.0624      1.00000
    477      -3.0553      1.00000
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    479      -3.0449      1.00000
    480      -3.0382      1.00000
    481      -3.0321      1.00000
    482      -3.0193      1.00000
    483      -3.0031      1.00000
    484      -2.9980      1.00000
    485      -2.9731      1.00000
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    487      -2.9390      1.00000
    488      -2.9092      1.00000
    489      -2.8992      1.00000
    490      -2.8939      1.00000
    491      -2.8851      1.00000
    492      -2.8788      1.00000
    493      -2.8725      1.00000
    494      -2.8672      1.00000
    495      -2.8522      1.00000
    496      -2.8470      1.00000
    497      -2.8248      1.00000
    498      -2.8097      1.00000
    499      -2.7993      1.00000
    500      -2.7913      1.00000
    501      -2.7772      1.00000
    502      -2.7518      1.00000
    503      -2.7480      1.00000
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    505      -2.7331      1.00000
    506      -2.7309      1.00000
    507      -2.7264      1.00000
    508      -2.7146      1.00000
    509      -2.7019      1.00000
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    511      -2.6810      1.00000
    512      -2.6552      1.00000
    513      -2.6297      1.00000
    514      -2.6179      1.00000
    515      -2.5991      1.00000
    516      -2.5864      1.00000
    517      -2.5776      1.00000
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    519      -2.5541      1.00000
    520      -2.5430      1.00000
    521      -2.5290      1.00000
    522      -2.5216      1.00000
    523      -2.5145      1.00000
    524      -2.4970      1.00000
    525      -2.4844      1.00000
    526      -2.4750      1.00000
    527      -2.4622      1.00000
    528      -2.4583      1.00000
    529      -2.4553      1.00000
    530      -2.4395      1.00000
    531      -2.4236      1.00000
    532      -2.4017      1.00000
    533      -2.3917      1.00000
    534      -2.3765      1.00000
    535      -2.3565      1.00000
    536      -2.3501      1.00000
    537      -2.3056      1.00000
    538      -2.2638      1.00000
    539      -2.2477      1.00000
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    541      -2.1846      1.00000
    542      -2.1763      1.00000
    543      -2.1512      1.00000
    544      -2.1305      1.00000
    545      -2.1018      1.00000
    546      -2.0633      1.00000
    547      -2.0305      1.00000
    548      -2.0251      1.00000
    549      -1.9964      1.00000
    550      -1.9659      1.00000
    551      -1.9576      1.00000
    552      -1.9546      1.00000
    553      -1.9497      1.00000
    554      -1.9420      1.00000
    555      -1.9326      1.00000
    556      -1.9052      1.00000
    557      -1.8931      1.00000
    558      -1.8610      1.00000
    559      -1.8441      1.00000
    560      -1.8216      1.00000
    561      -1.3636      1.00000
    562       4.7500      0.00000
    563       5.0673      0.00000
    564       5.2408      0.00000
    565       5.7651      0.00000
    566       5.8283      0.00000
    567       7.1015      0.00000
    568       7.1180      0.00000
    569       7.1499      0.00000
    570       7.1651      0.00000
    571       7.2002      0.00000
    572       7.2551      0.00000
    573       7.3063      0.00000
    574       7.3845      0.00000
    575       7.4175      0.00000
    576       7.5213      0.00000
    577       7.5422      0.00000
    578       7.5540      0.00000
    579       7.9279      0.00000
    580       8.2842      0.00000
    581       8.3446      0.00000
    582       8.3780      0.00000
    583       8.3938      0.00000
    584       8.4092      0.00000
    585       8.4412      0.00000
    586       8.4565      0.00000
    587       8.5479      0.00000
    588       8.5563      0.00000
    589       8.5855      0.00000
    590       8.6374      0.00000
    591       8.6864      0.00000
    592       8.7748      0.00000
    593       8.8513      0.00000
    594       8.8561      0.00000
    595       8.8608      0.00000
    596       8.9719      0.00000
    597       9.0039      0.00000
    598       9.0789      0.00000
    599       9.0859      0.00000
    600       9.1478      0.00000
    601       9.1676      0.00000
    602       9.2057      0.00000
    603       9.2160      0.00000
    604       9.2374      0.00000
    605       9.2481      0.00000
    606       9.2599      0.00000
    607       9.2691      0.00000
    608       9.2754      0.00000
    609       9.3252      0.00000
    610       9.3541      0.00000
    611       9.3682      0.00000
    612       9.3827      0.00000
    613       9.3949      0.00000
    614       9.3963      0.00000
    615       9.4159      0.00000
    616       9.4330      0.00000
    617       9.4556      0.00000
    618       9.4910      0.00000
    619       9.4968      0.00000
    620       9.5342      0.00000
    621       9.5749      0.00000
    622       9.6097      0.00000
    623       9.6232      0.00000
    624       9.6319      0.00000
    625       9.6636      0.00000
    626       9.6697      0.00000
    627       9.7003      0.00000
    628       9.7095      0.00000
    629       9.7250      0.00000
    630       9.7553      0.00000
    631       9.7683      0.00000
    632       9.7725      0.00000
    633       9.7836      0.00000
    634       9.7910      0.00000
    635       9.7953      0.00000
    636       9.8021      0.00000
    637       9.8169      0.00000
    638       9.8358      0.00000
    639       9.8665      0.00000
    640       9.8905      0.00000
    641       9.9231      0.00000
    642       9.9357      0.00000
    643       9.9422      0.00000
    644       9.9642      0.00000
    645       9.9953      0.00000
    646      10.0575      0.00000
    647      10.0873      0.00000
    648      10.0966      0.00000
    649      10.1178      0.00000
    650      10.1414      0.00000
    651      10.1758      0.00000
    652      10.1913      0.00000
    653      10.2055      0.00000
    654      10.2230      0.00000
    655      10.2437      0.00000
    656      10.2612      0.00000
    657      10.3062      0.00000
    658      10.3076      0.00000
    659      10.3298      0.00000
    660      10.3452      0.00000
    661      10.3476      0.00000
    662      10.3524      0.00000
    663      10.3576      0.00000
    664      10.3850      0.00000
    665      10.4052      0.00000
    666      10.4309      0.00000
    667      10.4992      0.00000
    668      10.5066      0.00000
    669      10.5352      0.00000
    670      10.5429      0.00000
    671      10.5557      0.00000
    672      10.5594      0.00000
    673      10.5660      0.00000
    674      10.5968      0.00000
    675      10.6047      0.00000
    676      10.6147      0.00000
    677      10.6455      0.00000
    678      10.6590      0.00000
    679      10.6734      0.00000
    680      10.6930      0.00000
    681      10.7040      0.00000
    682      10.7195      0.00000
    683      10.7427      0.00000
    684      10.7632      0.00000
    685      10.8032      0.00000
    686      10.8661      0.00000
    687      10.8822      0.00000
    688      10.8940      0.00000
    689      10.9082      0.00000
    690      10.9261      0.00000
    691      10.9394      0.00000
    692      10.9461      0.00000
    693      10.9594      0.00000
    694      10.9976      0.00000
    695      11.0053      0.00000
    696      11.0269      0.00000
    697      11.0338      0.00000
    698      11.0483      0.00000
    699      11.1376      0.00000
    700      11.1677      0.00000
    701      11.1844      0.00000
    702      11.1943      0.00000
    703      11.2058      0.00000
    704      11.2124      0.00000
    705      11.2258      0.00000
    706      11.2451      0.00000
    707      11.2691      0.00000
    708      11.3123      0.00000
    709      11.3432      0.00000
    710      11.3865      0.00000
    711      11.3937      0.00000
    712      11.4051      0.00000
    713      11.4208      0.00000
    714      11.4368      0.00000
    715      11.4706      0.00000
    716      11.4841      0.00000
    717      11.5046      0.00000
    718      11.5123      0.00000
    719      11.5287      0.00000
    720      11.5337      0.00000
    721      11.5474      0.00000
    722      11.6080      0.00000
    723      11.6142      0.00000
    724      11.6341      0.00000
    725      11.6604      0.00000
    726      11.6625      0.00000
    727      11.6807      0.00000
    728      11.7053      0.00000
    729      11.7660      0.00000
    730      11.7847      0.00000
    731      11.8131      0.00000
    732      11.8392      0.00000
    733      11.8572      0.00000
    734      11.8658      0.00000
    735      11.8781      0.00000
    736      11.8965      0.00000
    737      11.9172      0.00000
    738      11.9246      0.00000
    739      11.9372      0.00000
    740      11.9525      0.00000
    741      11.9687      0.00000
    742      11.9831      0.00000
    743      11.9922      0.00000
    744      12.0037      0.00000
    745      12.0531      0.00000
    746      12.0563      0.00000
    747      12.0755      0.00000
    748      12.1026      0.00000
    749      12.1119      0.00000
    750      12.1235      0.00000
    751      12.1649      0.00000
    752      12.1675      0.00000
    753      12.1925      0.00000
    754      12.2011      0.00000
    755      12.2195      0.00000
    756      12.2389      0.00000
    757      12.2534      0.00000
    758      12.2832      0.00000
    759      12.3191      0.00000
    760      12.3266      0.00000
    761      12.3716      0.00000
    762      12.3867      0.00000
    763      12.4414      0.00000
    764      12.4905      0.00000
    765      12.5058      0.00000
    766      12.5214      0.00000
    767      12.5803      0.00000
    768      12.6108      0.00000


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


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

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

 pseudopotential strength for first ion, spin component:           1
-14.286  -0.001  -0.015 -13.316  -0.001  -0.013   0.001  -0.001
 -0.001 -14.305  -0.004  -0.001 -13.334  -0.003  -0.001   0.002
 -0.015  -0.004 -14.314  -0.013  -0.003 -13.341   0.001  -0.001
-13.316  -0.001  -0.013 -12.410  -0.000  -0.012   0.001  -0.001
 -0.001 -13.334  -0.003  -0.000 -12.426  -0.003  -0.001   0.002
 -0.013  -0.003 -13.341  -0.012  -0.003 -12.433   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.001   0.002  -0.001  -0.001   0.002  -0.001  -3.606  13.707
 -0.003   0.000  -0.000  -0.002   0.000  -0.000   0.003  -0.007
  0.003  -0.003   0.000   0.003  -0.002   0.000   0.000  -0.001
  0.000   0.004   0.002   0.000   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.005   0.001  -0.002
  0.003   0.001  -0.003   0.003   0.001  -0.003   0.003  -0.007
 pseudopotential strength for first ion, spin component:           2
-14.285  -0.001  -0.015 -13.315  -0.000  -0.013   0.001  -0.001
 -0.001 -14.305  -0.004  -0.000 -13.334  -0.003  -0.001   0.002
 -0.015  -0.004 -14.313  -0.013  -0.003 -13.341   0.001  -0.001
-13.315  -0.000  -0.013 -12.410  -0.000  -0.012   0.001  -0.001
 -0.000 -13.334  -0.003  -0.000 -12.426  -0.003  -0.001   0.002
 -0.013  -0.003 -13.341  -0.012  -0.003 -12.433   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.001   0.002  -0.001  -0.001   0.002  -0.001  -3.606  13.707
 -0.003   0.000  -0.000  -0.002   0.000  -0.000   0.003  -0.007
  0.003  -0.003   0.000   0.003  -0.002   0.000   0.000  -0.001
  0.000   0.004   0.002   0.000   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.005   0.001  -0.002
  0.003   0.001  -0.003   0.003   0.001  -0.003   0.003  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.785   0.073  -0.143  -0.791  -0.076   0.130   0.023  -0.000   0.011   0.000   0.017  -0.004  -0.011
  0.073   2.609  -0.017  -0.076  -0.632   0.013  -0.057   0.001  -0.004   0.029  -0.014  -0.001  -0.010
 -0.143  -0.017   2.486   0.130   0.013  -0.516   0.035  -0.001  -0.013  -0.004  -0.012  -0.025   0.008
 -0.791  -0.076   0.130   0.806   0.079  -0.116  -0.026  -0.001  -0.009  -0.002  -0.016   0.003   0.008
 -0.076  -0.632   0.013   0.079   0.666  -0.009   0.063   0.003   0.004  -0.026   0.011   0.001   0.009
  0.130   0.013  -0.516  -0.116  -0.009   0.558  -0.039  -0.002   0.012   0.003   0.009   0.020  -0.006
  0.023  -0.057   0.035  -0.026   0.063  -0.039   0.233   0.012  -0.009   0.007  -0.001  -0.001  -0.010
 -0.000   0.001  -0.001  -0.001   0.003  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.011  -0.004  -0.013  -0.009   0.004   0.012  -0.009  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.004  -0.002  -0.026   0.003   0.007   0.000   0.000   0.006  -0.000  -0.001  -0.004
  0.017  -0.014  -0.012  -0.016   0.011   0.009  -0.001  -0.000   0.001  -0.000   0.011  -0.001   0.002
 -0.004  -0.001  -0.025   0.003   0.001   0.020  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.011  -0.010   0.008   0.008   0.009  -0.006  -0.010  -0.001  -0.001  -0.004   0.002  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.005   0.002   0.000  -0.005  -0.002  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.002   0.001   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.005  -0.002  -0.000   0.005   0.002   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.002  -0.001  -0.000   0.002   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.001   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.032   0.031   6.095
    2        0.034   6.037   0.033   6.105
    3        0.033   6.034   0.032   6.099
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.097
    6        0.033   6.034   0.031   6.098
    7        0.034   6.037   0.033   6.104
    8        0.033   6.034   0.031   6.098
    9        0.033   6.033   0.031   6.096
   10        0.033   6.034   0.032   6.099
   11        0.033   6.034   0.032   6.099
   12        0.034   6.036   0.032   6.102
   13        0.033   6.032   0.031   6.096
   14        0.036   6.041   0.035   6.111
   15        0.033   6.035   0.032   6.100
   16        0.033   6.033   0.031   6.098
   17        0.426   0.473   0.000   0.899
   18        0.423   0.468   0.000   0.891
   19        0.423   0.468   0.000   0.891
   20        0.425   0.470   0.000   0.895
   21        0.424   0.469   0.000   0.893
   22        0.424   0.469   0.000   0.893
   23        0.424   0.469   0.000   0.893
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.425   0.471   0.000   0.896
   27        0.425   0.470   0.000   0.895
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.465   0.000   0.887
   32        0.664   1.027   0.000   1.692
   33        0.664   1.025   0.000   1.689
   34        0.664   1.026   0.000   1.690
   35        0.662   1.020   0.000   1.682
   36        0.664   1.025   0.000   1.688
   37        0.664   1.026   0.000   1.690
   38        0.664   1.027   0.000   1.691
   39        0.665   1.027   0.000   1.692
   40        0.665   1.030   0.000   1.695
   41        0.664   1.025   0.000   1.689
   42        0.664   1.025   0.000   1.689
   43        0.665   1.027   0.000   1.691
   44        0.668   1.034   0.000   1.703
   45        0.664   1.026   0.000   1.690
   46        0.664   1.025   0.000   1.689
   47        0.664   1.025   0.000   1.689
   48        0.668   1.033   0.000   1.701
   49        0.670   1.033   0.000   1.703
   50        0.666   1.027   0.000   1.693
   51        0.665   1.024   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.027   0.000   1.692
   55        0.666   1.028   0.000   1.694
   56        0.666   1.028   0.000   1.695
   57        0.665   1.025   0.000   1.691
   58        0.666   1.026   0.000   1.692
   59        0.666   1.028   0.000   1.695
   60        0.665   1.026   0.000   1.692
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.027   0.000   1.693
   64        0.670   1.032   0.000   1.703
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.694
   67        0.667   1.025   0.000   1.691
   68        0.667   1.026   0.000   1.693
   69        0.667   1.026   0.000   1.693
   70        0.667   1.026   0.000   1.693
   71        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.027   0.000   1.695
   74        0.670   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.692
   77        0.667   1.026   0.000   1.693
   78        0.668   1.028   0.000   1.696
   79        0.667   1.026   0.000   1.693
   80        1.558   3.703   0.000   5.260
   81        1.557   3.698   0.000   5.254
   82        1.557   3.698   0.000   5.254
   83        1.557   3.698   0.000   5.255
   84        1.561   3.645   0.000   5.206
   85        1.557   3.698   0.000   5.255
   86        1.557   3.697   0.000   5.253
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.255
   89        1.557   3.698   0.000   5.255
   90        1.556   3.698   0.000   5.254
   91        1.556   3.697   0.000   5.253
   92        1.556   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.699   0.000   5.256
   96        1.559   3.734   0.000   5.293
   97        1.559   3.733   0.000   5.292
   98        1.557   3.730   0.000   5.288
   99        1.557   3.728   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.729   0.000   5.286
  103        1.557   3.730   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.288
  106        1.557   3.729   0.000   5.286
  107        1.558   3.731   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.729   0.000   5.286
  110        1.557   3.729   0.000   5.286
  111        1.557   3.729   0.000   5.286
  112        1.558   3.706   0.000   5.264
  113        1.563   3.648   0.000   5.211
  114        1.557   3.702   0.000   5.259
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.703   0.000   5.261
  118        1.558   3.703   0.000   5.261
  119        1.557   3.703   0.000   5.260
  120        1.558   3.703   0.000   5.261
  121        1.557   3.702   0.000   5.259
  122        1.557   3.703   0.000   5.261
  123        1.558   3.705   0.000   5.263
  124        1.557   3.701   0.000   5.259
  125        1.557   3.703   0.000   5.261
  126        1.557   3.701   0.000   5.258
  127        1.558   3.703   0.000   5.260
  128        1.556   3.748   0.000   5.303
  129        1.555   3.743   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.754   0.000   5.310
  139        1.555   3.746   0.000   5.302
  140        1.556   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.302
  142        1.556   3.751   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.565   3.630   0.000   5.195
  145        1.560   3.693   0.000   5.253
  146        1.559   3.687   0.000   5.246
  147        1.559   3.687   0.000   5.246
  148        1.559   3.687   0.000   5.246
  149        1.559   3.687   0.000   5.247
  150        1.559   3.688   0.000   5.247
  151        1.559   3.687   0.000   5.246
  152        1.559   3.687   0.000   5.246
  153        1.559   3.687   0.000   5.246
  154        1.560   3.688   0.000   5.248
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.688   0.000   5.247
  158        1.559   3.686   0.000   5.245
  159        1.559   3.686   0.000   5.245
  160        1.562   3.725   0.000   5.287
  161        1.561   3.725   0.000   5.285
  162        1.561   3.724   0.000   5.286
  163        1.560   3.722   0.000   5.283
  164        1.561   3.725   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.725   0.000   5.286
  167        1.561   3.725   0.000   5.286
  168        1.561   3.726   0.000   5.287
  169        1.561   3.724   0.000   5.285
  170        1.561   3.724   0.000   5.286
  171        1.562   3.724   0.000   5.286
  172        1.561   3.723   0.000   5.285
  173        1.561   3.725   0.000   5.286
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.695   0.000   5.254
  178        1.566   3.620   0.000   5.186
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.254
  181        1.559   3.694   0.000   5.253
  182        1.560   3.693   0.000   5.253
  183        1.560   3.694   0.000   5.254
  184        1.560   3.696   0.000   5.255
  185        1.560   3.697   0.000   5.257
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.254
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.560   3.694   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.560   3.733   0.000   5.293
  193        1.559   3.733   0.000   5.292
  194        1.559   3.731   0.000   5.291
  195        1.559   3.732   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.735   0.000   5.295
  200        1.560   3.735   0.000   5.294
  201        1.559   3.736   0.000   5.295
  202        1.559   3.733   0.000   5.293
  203        1.559   3.733   0.000   5.293
  204        1.559   3.733   0.000   5.293
  205        1.561   3.740   0.000   5.301
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.293
  208        0.441   0.663   5.906   7.010
--------------------------------------------------
tot        238.792 628.801   6.416 874.009



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.001
    4       -0.000   0.000   0.000   0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27       -0.000  -0.000   0.000  -0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000  -0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.003   0.004   0.000   0.007
   45       -0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.003   0.005   0.000   0.009
   50        0.000  -0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.001   0.002   0.000   0.003
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68        0.000   0.000   0.000   0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74        0.003   0.005   0.000   0.008
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84        0.008   0.032   0.000   0.039
   85       -0.000  -0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000  -0.000   0.000  -0.000
   93       -0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.001   0.000  -0.001
   97        0.000   0.002   0.000   0.003
   98        0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000  -0.004   0.000  -0.004
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.008   0.079   0.000   0.088
  114        0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000  -0.000   0.000  -0.000
  138        0.000  -0.000   0.000  -0.000
  139       -0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.001   0.000   0.001
  143       -0.000  -0.000   0.000  -0.000
  144        0.001   0.049   0.000   0.051
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000  -0.000   0.000  -0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.002   0.000   0.002
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.001   0.000   0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.001   0.000  -0.001
  173       -0.000  -0.000   0.000  -0.000
  174        0.000  -0.000   0.000  -0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.001  -0.055   0.000  -0.054
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183        0.000  -0.000   0.000  -0.000
  184        0.000   0.002   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.001   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.012   0.037   2.696   2.744
--------------------------------------------------
tot          0.041   0.163   2.696   2.900

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    152.7910: real time    153.6545
    FORNL :  cpu time      0.6773: real time      0.6810
    STRESS:  cpu time      2.1096: real time      2.1206
    FORCOR:  cpu time      0.1968: real time      0.1978
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14546.78924-13352.81108-14503.94734   334.14140  -233.97165   903.17324
  Hartree  8689.25028  9746.12620  8690.85382   209.23738  -184.34586   711.17128
  E(xc)   -3262.52778 -3258.56464 -3261.31554    -0.93140    -0.19284     0.08952
  Local   -9985.69496-12213.59950-10004.27362  -538.63451   423.61234 -1611.95514
  n-local  -529.92797  -584.24617  -551.23218    12.17535     0.92269    -2.40473
  augment   651.04981   657.29332   651.27514    -5.47907     0.89396     0.05581
  Kinetic 19631.25347 19642.59656 19631.81197    -9.49346     5.78730    -0.81103
  Fock    -3087.82564 -3083.14673 -3084.86949     2.62152    -2.28445     0.12333
  -------------------------------------------------------------------------------------
  Total     -43.99165   -49.13167   -34.47686     3.63722    10.42149    -0.55773
  in kB     -23.25578   -25.97300   -18.22587     1.92278     5.50922    -0.29484
  external pressure =      -22.48 kB  Pullay stress =        0.00 kB


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.373E+01 -.202E+02 0.275E+02   -.406E+01 0.200E+02 -.270E+02   0.241E+00 0.166E+00 -.355E+00
   0.289E+00 -.942E+01 0.184E+02   -.620E+00 0.905E+01 -.180E+02   0.244E+00 0.272E+00 -.272E+00
   -.769E+01 0.244E+02 0.343E+02   0.744E+01 -.244E+02 -.337E+02   0.182E+00 0.270E-01 -.465E+00
   0.360E+01 -.811E+01 0.288E+02   -.386E+01 0.778E+01 -.283E+02   0.193E+00 0.246E+00 -.376E+00
   0.443E+01 -.783E+01 0.295E+02   -.471E+01 0.756E+01 -.290E+02   0.204E+00 0.200E+00 -.395E+00
   0.700E+01 -.423E+01 0.234E+02   -.728E+01 0.395E+01 -.229E+02   0.204E+00 0.207E+00 -.359E+00
   0.367E+01 -.314E+01 0.289E+02   -.410E+01 0.285E+01 -.284E+02   0.312E+00 0.209E+00 -.396E+00
   0.576E+01 -.548E+01 0.268E+02   -.608E+01 0.520E+01 -.263E+02   0.236E+00 0.203E+00 -.362E+00
   -.103E+00 0.163E+01 -.254E+02   0.350E+00 -.133E+01 0.248E+02   -.183E+00 -.226E+00 0.418E+00
   -.109E+00 0.706E+01 -.267E+02   0.362E+00 -.679E+01 0.262E+02   -.187E+00 -.201E+00 0.357E+00
   -.341E+01 0.109E+02 -.255E+02   0.369E+01 -.107E+02 0.249E+02   -.208E+00 -.161E+00 0.436E+00
   -.334E+01 0.668E+01 -.250E+02   0.365E+01 -.639E+01 0.245E+02   -.228E+00 -.220E+00 0.376E+00
   -.782E+01 0.152E+00 -.235E+02   0.815E+01 0.123E+00 0.230E+02   -.243E+00 -.204E+00 0.367E+00
   -.168E+02 0.122E+02 -.619E+02   0.169E+02 -.118E+02 0.610E+02   -.425E-01 -.268E+00 0.725E+00
   -.337E+01 0.975E+01 -.270E+02   0.370E+01 -.942E+01 0.264E+02   -.243E+00 -.252E+00 0.381E+00
   -.558E+01 0.338E+01 -.266E+02   0.586E+01 -.309E+01 0.261E+02   -.205E+00 -.210E+00 0.371E+00
   -.150E+02 -.344E+01 -.660E+01   0.141E+02 0.330E+01 0.575E+01   0.966E+00 0.167E+00 0.883E+00
   -.124E+02 -.699E+01 -.625E+01   0.116E+02 0.637E+01 0.540E+01   0.814E+00 0.681E+00 0.882E+00
   -.124E+02 -.722E+01 -.594E+01   0.116E+02 0.647E+01 0.518E+01   0.794E+00 0.806E+00 0.785E+00
   -.100E+02 -.810E+01 -.439E+01   0.963E+01 0.741E+01 0.377E+01   0.400E+00 0.749E+00 0.638E+00
   -.111E+02 -.705E+01 -.737E+01   0.103E+02 0.645E+01 0.650E+01   0.755E+00 0.658E+00 0.907E+00
   -.120E+02 -.575E+01 -.520E+01   0.112E+02 0.513E+01 0.442E+01   0.794E+00 0.674E+00 0.808E+00
   -.117E+02 -.638E+01 -.548E+01   0.109E+02 0.574E+01 0.473E+01   0.816E+00 0.693E+00 0.770E+00
   0.129E+02 0.769E+01 0.652E+01   -.121E+02 -.703E+01 -.567E+01   -.811E+00 -.714E+00 -.885E+00
   0.127E+02 0.518E+01 0.580E+01   -.120E+02 -.457E+01 -.506E+01   -.800E+00 -.664E+00 -.768E+00
   0.150E+02 0.691E+01 0.977E+01   -.143E+02 -.619E+01 -.923E+01   -.749E+00 -.778E+00 -.553E+00
   0.128E+02 0.966E+01 0.661E+01   -.121E+02 -.887E+01 -.570E+01   -.778E+00 -.859E+00 -.945E+00
   0.118E+02 0.740E+01 0.484E+01   -.110E+02 -.672E+01 -.413E+01   -.861E+00 -.747E+00 -.740E+00
   0.107E+02 0.208E+01 0.309E+01   -.989E+01 -.146E+01 -.229E+01   -.817E+00 -.671E+00 -.843E+00
   0.122E+02 0.690E+01 0.651E+01   -.113E+02 -.624E+01 -.582E+01   -.910E+00 -.713E+00 -.711E+00
   0.114E+02 0.918E+01 0.368E+01   -.106E+02 -.861E+01 -.289E+01   -.842E+00 -.627E+00 -.824E+00
   -.191E+02 -.131E+02 -.187E+02   0.213E+02 0.133E+02 0.183E+02   -.208E+01 -.247E+00 0.442E+00
   -.172E+02 -.171E+02 -.208E+02   0.194E+02 0.174E+02 0.202E+02   -.216E+01 -.336E+00 0.613E+00
   -.231E+02 -.118E+02 -.123E+02   0.253E+02 0.119E+02 0.117E+02   -.211E+01 -.133E+00 0.524E+00
   -.192E+02 -.567E+01 -.234E+02   0.215E+02 0.582E+01 0.227E+02   -.223E+01 -.148E+00 0.625E+00
   -.186E+02 -.109E+02 -.182E+02   0.207E+02 0.111E+02 0.176E+02   -.208E+01 -.262E+00 0.635E+00
   -.183E+02 -.135E+02 -.170E+02   0.204E+02 0.138E+02 0.165E+02   -.212E+01 -.338E+00 0.504E+00
   -.172E+02 -.121E+02 -.164E+02   0.193E+02 0.124E+02 0.158E+02   -.209E+01 -.293E+00 0.631E+00
   -.173E+02 -.102E+02 -.178E+02   0.195E+02 0.105E+02 0.173E+02   -.215E+01 -.330E+00 0.507E+00
   0.270E+02 0.951E+01 0.178E+02   -.296E+02 -.987E+01 -.173E+02   0.255E+01 0.369E+00 -.543E+00
   0.203E+02 0.117E+02 0.186E+02   -.224E+02 -.120E+02 -.179E+02   0.209E+01 0.257E+00 -.734E+00
   0.192E+02 0.135E+02 0.188E+02   -.213E+02 -.138E+02 -.182E+02   0.208E+01 0.333E+00 -.585E+00
   0.195E+02 0.129E+02 0.179E+02   -.215E+02 -.132E+02 -.175E+02   0.203E+01 0.314E+00 -.426E+00
   -.124E+01 0.730E+01 0.198E+02   -.219E+01 -.838E+01 -.188E+02   0.335E+01 0.108E+01 -.104E+01
   0.187E+02 0.107E+02 0.172E+02   -.207E+02 -.110E+02 -.167E+02   0.201E+01 0.319E+00 -.515E+00
   0.187E+02 0.114E+02 0.186E+02   -.208E+02 -.116E+02 -.180E+02   0.208E+01 0.231E+00 -.608E+00
   0.182E+02 0.120E+02 0.174E+02   -.204E+02 -.123E+02 -.169E+02   0.212E+01 0.291E+00 -.549E+00
   -.749E+01 0.424E+01 -.226E+02   0.999E+01 -.440E+01 0.202E+02   -.245E+01 0.144E+00 0.240E+01
   0.640E+01 0.941E+00 -.379E+02   -.309E+01 -.153E+01 0.354E+02   -.328E+01 0.582E+00 0.247E+01
   -.983E+01 0.127E+02 -.233E+02   0.121E+02 -.125E+02 0.208E+02   -.227E+01 -.185E+00 0.251E+01
   -.886E+01 0.906E+01 -.269E+02   0.112E+02 -.899E+01 0.241E+02   -.227E+01 -.598E-01 0.273E+01
   -.821E+01 0.761E+01 -.253E+02   0.105E+02 -.750E+01 0.227E+02   -.223E+01 -.118E+00 0.255E+01
   -.127E+02 0.686E+01 -.289E+02   0.145E+02 -.687E+01 0.259E+02   -.173E+01 0.161E-01 0.300E+01
   -.663E+01 0.106E+02 -.249E+02   0.899E+01 -.105E+02 0.222E+02   -.234E+01 -.169E+00 0.264E+01
   -.741E+01 0.105E+02 -.242E+02   0.970E+01 -.102E+02 0.217E+02   -.227E+01 -.250E+00 0.251E+01
   0.119E+02 -.140E+02 0.260E+02   -.143E+02 0.138E+02 -.235E+02   0.232E+01 0.164E+00 -.256E+01
   0.926E+01 -.927E+01 0.226E+02   -.116E+02 0.919E+01 -.201E+02   0.230E+01 0.845E-01 -.244E+01
   0.969E+01 -.299E+01 0.257E+02   -.120E+02 0.261E+01 -.229E+02   0.230E+01 0.379E+00 -.277E+01
   0.670E+01 -.976E+01 0.276E+02   -.920E+01 0.950E+01 -.251E+02   0.249E+01 0.264E+00 -.240E+01
   0.317E+01 -.161E+02 0.247E+02   -.548E+01 0.157E+02 -.222E+02   0.227E+01 0.388E+00 -.249E+01
   0.706E+01 -.849E+01 0.244E+02   -.940E+01 0.834E+01 -.217E+02   0.232E+01 0.166E+00 -.260E+01
   0.813E+01 -.628E+01 0.256E+02   -.104E+02 0.614E+01 -.230E+02   0.220E+01 0.137E+00 -.260E+01
   0.779E+01 -.958E+01 0.264E+02   -.100E+02 0.940E+01 -.238E+02   0.219E+01 0.180E+00 -.264E+01
   0.119E+01 -.234E+02 0.721E+01   -.445E+01 0.220E+02 -.525E+01   0.321E+01 0.139E+01 -.190E+01
   -.176E+01 -.969E+01 -.154E+02   -.162E+01 0.798E+01 0.177E+02   0.334E+01 0.169E+01 -.224E+01
   0.315E+00 -.147E+02 -.125E+02   -.351E+01 0.128E+02 0.145E+02   0.315E+01 0.182E+01 -.192E+01
   0.666E+00 -.182E+02 -.121E+02   -.397E+01 0.161E+02 0.141E+02   0.325E+01 0.205E+01 -.194E+01
   0.667E+00 -.191E+02 -.115E+02   -.387E+01 0.171E+02 0.134E+02   0.315E+01 0.196E+01 -.190E+01
   0.224E+01 -.160E+02 -.139E+02   -.545E+01 0.141E+02 0.159E+02   0.315E+01 0.189E+01 -.193E+01
   0.937E+00 -.148E+02 -.112E+02   -.425E+01 0.129E+02 0.132E+02   0.327E+01 0.188E+01 -.197E+01
   0.106E+01 -.176E+02 -.119E+02   -.433E+01 0.157E+02 0.139E+02   0.322E+01 0.188E+01 -.193E+01
   0.344E+00 0.156E+02 0.133E+02   0.290E+01 -.137E+02 -.152E+02   -.319E+01 -.187E+01 0.185E+01
   -.905E+00 0.157E+02 0.110E+02   0.409E+01 -.137E+02 -.129E+02   -.314E+01 -.200E+01 0.189E+01
   0.143E+02 0.285E+02 0.219E+02   -.117E+02 -.268E+02 -.242E+02   -.261E+01 -.173E+01 0.216E+01
   -.649E+00 0.164E+02 0.117E+02   0.395E+01 -.147E+02 -.137E+02   -.325E+01 -.166E+01 0.196E+01
   -.174E+01 0.149E+02 0.130E+02   0.501E+01 -.130E+02 -.150E+02   -.323E+01 -.187E+01 0.195E+01
   -.157E+01 0.164E+02 0.869E+01   0.486E+01 -.145E+02 -.107E+02   -.323E+01 -.189E+01 0.199E+01
   -.446E+01 0.215E+02 0.153E+02   0.740E+01 -.192E+02 -.170E+02   -.290E+01 -.220E+01 0.164E+01
   -.737E+00 0.169E+02 0.128E+02   0.394E+01 -.149E+02 -.147E+02   -.316E+01 -.202E+01 0.191E+01
   0.675E+02 0.668E+02 -.176E+02   -.801E+02 -.805E+02 0.239E+02   0.102E+02 0.111E+02 -.514E+01
   0.654E+02 0.648E+02 -.217E+02   -.779E+02 -.778E+02 0.282E+02   0.101E+02 0.105E+02 -.534E+01
   0.645E+02 0.671E+02 -.185E+02   -.770E+02 -.800E+02 0.250E+02   0.101E+02 0.104E+02 -.530E+01
   0.650E+02 0.663E+02 -.196E+02   -.777E+02 -.790E+02 0.261E+02   0.102E+02 0.103E+02 -.531E+01
   -.205E+02 0.863E+02 -.362E+02   0.337E+01 -.996E+02 0.427E+02   0.140E+02 0.108E+02 -.524E+01
   0.616E+02 0.647E+02 -.211E+02   -.740E+02 -.778E+02 0.278E+02   0.100E+02 0.106E+02 -.542E+01
   0.638E+02 0.632E+02 -.208E+02   -.766E+02 -.760E+02 0.275E+02   0.103E+02 0.104E+02 -.542E+01
   0.637E+02 0.651E+02 -.217E+02   -.764E+02 -.779E+02 0.283E+02   0.103E+02 0.104E+02 -.540E+01
   -.653E+02 -.654E+02 0.171E+02   0.780E+02 0.783E+02 -.236E+02   -.103E+02 -.104E+02 0.523E+01
   -.647E+02 -.729E+02 0.163E+02   0.775E+02 0.852E+02 -.230E+02   -.104E+02 -.999E+01 0.542E+01
   -.681E+02 -.643E+02 0.219E+02   0.809E+02 0.768E+02 -.281E+02   -.104E+02 -.102E+02 0.504E+01
   -.681E+02 -.513E+02 0.987E+01   0.809E+02 0.638E+02 -.161E+02   -.103E+02 -.102E+02 0.502E+01
   -.630E+02 -.624E+02 0.208E+02   0.756E+02 0.751E+02 -.274E+02   -.102E+02 -.103E+02 0.532E+01
   -.625E+02 -.699E+02 0.231E+02   0.749E+02 0.833E+02 -.298E+02   -.101E+02 -.109E+02 0.545E+01
   -.599E+02 -.675E+02 0.262E+02   0.723E+02 0.806E+02 -.331E+02   -.101E+02 -.107E+02 0.565E+01
   -.622E+02 -.625E+02 0.215E+02   0.748E+02 0.753E+02 -.284E+02   -.102E+02 -.104E+02 0.557E+01
   -.315E+02 -.574E+02 -.798E+02   0.387E+02 0.656E+02 0.962E+02   -.581E+01 -.664E+01 -.133E+02
   -.103E+02 -.501E+02 -.107E+03   0.140E+02 0.590E+02 0.125E+03   -.298E+01 -.720E+01 -.146E+02
   -.342E+02 -.421E+02 -.855E+02   0.417E+02 0.500E+02 0.102E+03   -.602E+01 -.645E+01 -.130E+02
   -.301E+02 -.487E+02 -.871E+02   0.371E+02 0.568E+02 0.103E+03   -.567E+01 -.654E+01 -.130E+02
   -.302E+02 -.505E+02 -.878E+02   0.373E+02 0.585E+02 0.104E+03   -.577E+01 -.650E+01 -.131E+02
   -.322E+02 -.458E+02 -.908E+02   0.398E+02 0.535E+02 0.107E+03   -.614E+01 -.627E+01 -.130E+02
   -.284E+02 -.446E+02 -.859E+02   0.355E+02 0.526E+02 0.102E+03   -.573E+01 -.646E+01 -.130E+02
   -.317E+02 -.459E+02 -.850E+02   0.394E+02 0.537E+02 0.101E+03   -.618E+01 -.629E+01 -.128E+02
   0.350E+02 0.430E+02 0.894E+02   -.423E+02 -.510E+02 -.105E+03   0.593E+01 0.644E+01 0.130E+02
   0.310E+02 0.461E+02 0.836E+02   -.379E+02 -.540E+02 -.997E+02   0.564E+01 0.644E+01 0.130E+02
   0.435E+02 0.605E+02 0.895E+02   -.515E+02 -.690E+02 -.105E+03   0.645E+01 0.688E+01 0.125E+02
   0.340E+02 0.463E+02 0.874E+02   -.419E+02 -.541E+02 -.103E+03   0.639E+01 0.629E+01 0.129E+02
   0.261E+02 0.405E+02 0.889E+02   -.332E+02 -.485E+02 -.105E+03   0.576E+01 0.652E+01 0.128E+02
   0.294E+02 0.486E+02 0.824E+02   -.368E+02 -.566E+02 -.985E+02   0.595E+01 0.647E+01 0.130E+02
   0.291E+02 0.520E+02 0.889E+02   -.363E+02 -.598E+02 -.105E+03   0.589E+01 0.636E+01 0.129E+02
   0.295E+02 0.465E+02 0.888E+02   -.366E+02 -.545E+02 -.105E+03   0.578E+01 0.644E+01 0.131E+02
   -.105E+03 -.417E+01 0.821E+01   0.122E+03 0.596E+01 -.104E+02   -.144E+02 -.146E+01 0.174E+01
   -.650E+02 -.285E+01 -.839E+02   0.862E+02 0.549E+00 0.812E+02   -.173E+02 0.186E+01 0.224E+01
   -.103E+03 -.159E+00 0.102E+02   0.121E+03 0.202E+01 -.128E+02   -.140E+02 -.152E+01 0.205E+01
   -.102E+03 -.196E+01 0.904E+01   0.120E+03 0.390E+01 -.114E+02   -.141E+02 -.157E+01 0.192E+01
   -.101E+03 -.279E+01 0.886E+01   0.118E+03 0.420E+01 -.113E+02   -.141E+02 -.115E+01 0.197E+01
   -.102E+03 -.338E+01 0.887E+01   0.120E+03 0.490E+01 -.111E+02   -.145E+02 -.123E+01 0.180E+01
   -.995E+02 0.841E+00 0.106E+02   0.117E+03 0.607E+00 -.129E+02   -.142E+02 -.118E+01 0.187E+01
   -.101E+03 -.699E+00 0.112E+02   0.118E+03 0.255E+01 -.137E+02   -.140E+02 -.151E+01 0.202E+01
   0.105E+03 -.196E+01 -.766E+01   -.123E+03 0.240E+00 0.101E+02   0.142E+02 0.140E+01 -.196E+01
   0.103E+03 0.185E+01 -.112E+02   -.121E+03 -.334E+01 0.137E+02   0.140E+02 0.122E+01 -.202E+01
   0.104E+03 0.723E+01 -.106E+02   -.121E+03 -.890E+01 0.132E+02   0.140E+02 0.136E+01 -.210E+01
   0.104E+03 0.402E+01 -.394E+01   -.121E+03 -.649E+01 0.628E+01   0.140E+02 0.201E+01 -.186E+01
   0.938E+02 -.112E+02 -.130E+02   -.111E+03 0.922E+01 0.153E+02   0.142E+02 0.159E+01 -.179E+01
   0.994E+02 0.268E+01 -.117E+02   -.117E+03 -.426E+01 0.142E+02   0.140E+02 0.130E+01 -.200E+01
   0.988E+02 0.724E+01 -.956E+01   -.116E+03 -.868E+01 0.119E+02   0.143E+02 0.117E+01 -.184E+01
   0.100E+03 0.433E+00 -.788E+01   -.118E+03 -.189E+01 0.102E+02   0.143E+02 0.119E+01 -.185E+01
   -.700E+02 -.291E+02 -.282E+02   0.785E+02 0.336E+02 0.365E+02   -.686E+01 -.367E+01 -.668E+01
   -.625E+02 -.213E+02 -.520E+02   0.707E+02 0.274E+02 0.586E+02   -.670E+01 -.497E+01 -.535E+01
   -.610E+02 -.234E+02 -.470E+02   0.688E+02 0.280E+02 0.550E+02   -.634E+01 -.374E+01 -.650E+01
   -.610E+02 -.314E+02 -.458E+02   0.694E+02 0.368E+02 0.533E+02   -.678E+01 -.432E+01 -.613E+01
   -.607E+02 -.269E+02 -.444E+02   0.689E+02 0.316E+02 0.525E+02   -.666E+01 -.386E+01 -.658E+01
   -.593E+02 -.199E+02 -.487E+02   0.673E+02 0.240E+02 0.574E+02   -.646E+01 -.340E+01 -.700E+01
   -.597E+02 -.215E+02 -.458E+02   0.677E+02 0.261E+02 0.538E+02   -.647E+01 -.373E+01 -.648E+01
   -.592E+02 -.229E+02 -.483E+02   0.669E+02 0.268E+02 0.571E+02   -.625E+01 -.319E+01 -.709E+01
   0.618E+02 0.242E+02 0.481E+02   -.699E+02 -.287E+02 -.564E+02   0.650E+01 0.360E+01 0.674E+01
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   -.119E+02 -.652E+01 0.148E+03   0.169E+02 0.727E+01 -.172E+03   -.412E+01 -.599E+00 0.200E+02
   -.136E+02 -.898E+01 0.147E+03   0.189E+02 0.963E+01 -.172E+03   -.427E+01 -.521E+00 0.201E+02
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 -----------------------------------------------------------------------------------------------
   -.124E+01 -.421E+01 0.582E-01   0.107E-12 0.192E-12 -.234E-12   0.117E+01 0.353E+01 -.236E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60175      2.66589      4.96278        -0.000350     -0.000833     -0.000088
      1.60876     -1.00941     11.88455         0.000038      0.000738     -0.001021
      1.82774     10.20278      4.97957        -0.000238     -0.001110     -0.000198
     -0.17470      6.50570     11.86299         0.000309      0.000190      0.000313
     10.92658      2.64535      4.98093         0.000925      0.000239     -0.000860
      8.94254     -1.00502     11.85153        -0.000398      0.000083     -0.000064
      9.11263     10.14049      4.99324         0.000183      0.000174     -0.000165
      7.13670      6.51486     11.83607        -0.000243      0.000081     -0.000343
     -0.06540      1.22981      1.89271        -0.000293      0.000064      0.000371
     -2.03255     -2.43941      8.79115         0.000599      0.000211     -0.000109
     -1.86985      8.72685      1.89214         0.000086      0.000558      0.000136
     -3.84362      5.09180      8.77877        -0.000027      0.000190     -0.000258
      7.26745      1.21143      1.91934         0.000450      0.000190     -0.000148
      5.30691     -2.40633      8.74863        -0.001265     -0.000220      0.000502
      5.46490      8.74074      1.89554        -0.000917     -0.000915      0.000727
      3.47097      5.08804      8.78323        -0.000308     -0.000333     -0.000162
      1.86053     -5.26704     12.34965         0.000682      0.000856      0.004352
      2.03683      5.95219      5.46956         0.001130     -0.001362     -0.000042
      0.05635      2.29931     12.33460         0.001125      0.000687      0.000818
     11.19366     -1.59757      5.45572         0.000422      0.000907     -0.000956
      9.17808     -5.23718     12.33859        -0.002855      0.000089      0.003357
      9.36571      5.93838      5.46159         0.001076     -0.000709     -0.000372
      7.37765      2.28067     12.34225        -0.001597     -0.002906     -0.002123
     -0.30129      5.45365      1.41551         0.001001      0.001593      0.003167
     -2.28054      1.81734      8.29898         0.001672      0.000950     -0.002288
     -2.11833     12.95530      1.38753        -0.000441      0.004383     -0.001888
     -4.09645      9.29415      8.30267        -0.000625      0.000741      0.000356
      7.01958      5.44511      1.42663        -0.002700     -0.002970     -0.000637
      5.04115      1.78811      8.30102        -0.001223     -0.001453     -0.002808
      5.23009     12.95511      1.41500         0.001181      0.005747      0.000813
      3.23069      9.33721      8.29368         0.000017     -0.001357     -0.001950
      3.82714      5.39936      1.17086         0.002678     -0.018298     -0.003408
      1.84059      1.75576      8.05981        -0.001507     -0.002545     -0.005322
      2.02801     12.90299      1.16583         0.003729     -0.005158      0.002774
      0.02763      9.30455      8.04811         0.007009      0.000590     -0.001787
     11.15284      5.39091      1.17546        -0.005950     -0.003849     -0.007806
      9.18617      1.74486      8.06613         0.001488      0.002498     -0.001695
      9.34760     12.91423      1.16184         0.009980      0.006623      0.002262
      7.36367      9.24563      8.06454        -0.003644     -0.010441     -0.008420
     -0.27867     -1.50847      5.70663         0.018135      0.012170     -0.001036
     -2.27851     -5.17134     12.56482         0.001317     -0.003817      0.005555
     -2.09011      6.00420      5.70105         0.003525     -0.000928     -0.001208
     -4.07681      2.33396     12.57848         0.002607      0.001146      0.001355
      7.11053     -1.53634      5.71584        -0.021602      0.000974     -0.014797
      5.04882     -5.18846     12.59239         0.002994     -0.005388      0.008643
      5.22946      5.98647      5.71497        -0.012491     -0.002649      0.004543
      3.24936      2.34245     12.58201        -0.000743     -0.000664     -0.002572
      3.77216      2.42327      1.05503         0.008537     -0.011175      0.025938
      1.74551     -1.24410      8.03630        -0.010815      0.000808      0.001015
      1.97192      9.92717      1.07000        -0.000465      0.000197      0.006951
     -0.01660      6.31161      7.95496        -0.002241      0.012010     -0.004740
     11.10448      2.40463      1.07898        -0.020974     -0.007744     -0.009308
      9.18805     -1.24303      7.96693        -0.004587      0.002137      0.003123
      9.30117      9.92741      1.07519        -0.006208      0.002648      0.008554
      7.31919      6.26682      7.95682        -0.010897     -0.001769      0.010501
     -0.23587      1.47325      5.80765         0.004747     -0.002246     -0.002568
     -2.22334     -2.18880     12.67611         0.006002      0.001435      0.000963
     -2.04843      8.98659      5.80384         0.002184      0.000227     -0.000160
     -4.02251      5.30776     12.67432         0.017643      0.005322      0.010062
      7.09566      1.44902      5.81725        -0.002711     -0.022584     -0.017232
      5.09586     -2.20110     12.68948         0.009658      0.010222     -0.013110
      5.28159      8.97389      5.80767         0.001292     -0.000228     -0.002166
      3.29483      5.32596     12.67154        -0.016309     -0.001769     -0.002377
      3.61891     -0.19522      2.68670         0.007435      0.009493      0.041873
      1.60935     -3.85373      9.65404         0.010033      0.006669      0.013525
      1.82982      7.32105      2.74248        -0.000783      0.009285      0.011871
     -0.14739      3.69494      9.61876         0.000692      0.001818     -0.001133
     10.95807     -0.20643      2.74322        -0.003033      0.004424     -0.001712
      8.98414     -3.85185      9.62891        -0.000185     -0.001198     -0.006026
      9.15483      7.31636      2.74451        -0.001458     -0.001349     -0.001207
      7.17190      3.65607      9.62804        -0.001527     -0.001061     -0.002568
     -0.09104      4.08095      4.13620         0.000360      0.002315      0.004003
     -2.07410      0.42328     11.00948        -0.006475     -0.005232     -0.006233
     -1.92529     11.58037      4.10726        -0.022287     -0.005346     -0.000530
     -3.88204      7.92111     11.01447         0.000517      0.000515     -0.000855
      7.22912      4.06362      4.14662        -0.006936      0.005187     -0.006680
      5.24546      0.40961     11.02142         0.004241     -0.000125      0.008013
      5.48268     11.57394      4.12402        -0.004483      0.000842     -0.001463
      3.44534      7.93787     11.00708        -0.011092     -0.006907      0.005307
     -1.79183     -1.98076      5.82722        -0.009835     -0.003043     -0.001680
     -3.80143     -5.62363     12.70712        -0.001580     -0.000388     -0.000000
     -3.61489      5.55594      5.83668        -0.002930     -0.000731      0.001001
     -5.60352      1.89480     12.71630        -0.001053     -0.000072      0.000496
      5.61264     -2.02941      5.88823         0.030713      0.003229     -0.000043
      3.52826     -5.65117     12.73153        -0.008646     -0.000740     -0.001591
      3.70155      5.54771      5.85450         0.006059      0.003278      0.000337
      1.72185      1.90352     12.72002         0.001282     -0.001361      0.000419
      5.35365      5.84225      1.04112         0.006565      0.001213      0.000362
      3.37282      2.17373      7.92134         0.003197      0.000615      0.000505
      3.55734     13.33582      1.04354        -0.002073      0.000155      0.000914
      1.55984      9.73278      7.92488        -0.007670      0.000519      0.000185
     12.67862      5.83701      1.03875         0.003978      0.002584     -0.000126
     10.70359      2.21748      7.92043        -0.001140      0.000072     -0.000367
     10.87174     13.35970      1.00900        -0.007421     -0.001568     -0.000227
      8.88940      9.68333      7.91755         0.005791      0.001755     -0.000769
      3.88431      1.36973      2.28261        -0.002026      0.004558     -0.006253
      1.77250     -2.25818      9.30045        -0.002014     -0.002255      0.002359
      2.09981      8.88337      2.30737         0.001903      0.003893     -0.004255
      0.10622      5.26613      9.19604         0.000286     -0.007539      0.004773
     11.22222      1.36151      2.31987         0.000365     -0.003431      0.004172
      9.29138     -2.29201      9.20433         0.000192     -0.000215     -0.000259
      9.41754      8.88239      2.31427        -0.000136      0.001458     -0.001586
      7.44908      5.21662      9.18938         0.000213      0.004075     -0.002928
     -0.35904      2.51719      4.56937        -0.000625     -0.002497     -0.000163
     -2.33462     -1.14324     11.43804        -0.001589      0.004806     -0.003328
     -2.19779     10.02759      4.56120         0.000245      0.005033     -0.006699
     -4.16186      6.36001     11.44632        -0.002322      0.004114     -0.003024
      6.97182      2.49825      4.58039         0.001498     -0.001534      0.002484
      4.97454     -1.15421     11.45249        -0.000828     -0.004739      0.003254
      5.18641     10.01589      4.56357        -0.001305     -0.000067     -0.000192
      3.17834      6.36937     11.43039         0.001630      0.004643     -0.001090
      5.03999      2.32804      0.11113         0.006581     -0.002384     -0.009205
      3.06106     -1.42700      7.16995         0.017836     -0.002465     -0.023565
      3.23050      9.86049      0.10595         0.002839     -0.000516     -0.003530
      1.24598      6.23262      6.99618        -0.001059      0.000149      0.001638
     12.36352      2.31827      0.11680         0.010720     -0.001107     -0.009683
     10.44719     -1.33312      7.00649         0.004732     -0.000768     -0.004389
     10.56271      9.84019      0.11750         0.004023     -0.001308     -0.003910
      8.57620      6.19810      6.99158         0.005027     -0.000693     -0.005288
     -1.49555      1.55243      6.76779        -0.004378     -0.000059      0.003632
     -3.48058     -2.10513     13.64114        -0.001490      0.001464     -0.000336
     -3.30337      9.05325      6.77130        -0.002300      0.000967      0.002373
     -5.28427      5.36695     13.63252        -0.003681      0.000479      0.001489
      5.82851      1.51908      6.77043        -0.004044      0.001713      0.006901
      3.84024     -2.11812     13.65555        -0.004154      0.000616      0.003671
      4.01407      9.06835      6.75849        -0.004145      0.001260      0.004559
      2.03337      5.40648     13.63083         0.006735     -0.001501     -0.004483
      4.85499     -1.07363      2.09907         0.009449     -0.008063     -0.006066
      2.85433     -4.66807      8.97992        -0.002913      0.002304      0.001579
      3.05298      6.44403      2.11660        -0.003167      0.005599      0.003379
      1.08448      2.83006      8.99064        -0.001232      0.003663      0.001502
     12.18732     -1.07478      2.11656         0.003457     -0.003233     -0.002551
     10.20313     -4.74825      9.02224        -0.003025      0.004603      0.004916
     10.38132      6.44007      2.12233        -0.001418      0.000632      0.000846
      8.40004      2.76937      9.02579        -0.000443     -0.000445     -0.001220
     -1.31855      4.96071      4.74958        -0.001845      0.000074      0.000584
     -3.30908      1.28301     11.63395         0.000138     -0.000012     -0.000930
     -3.09131     12.50070      4.75332         0.007235     -0.007011     -0.005435
     -5.10220      8.81486     11.62487        -0.000683      0.000967      0.000371
      5.99837      4.93528      4.76870         0.007580     -0.005451     -0.003290
      4.01996      1.29021     11.63907        -0.000606      0.000675     -0.000437
      4.29163     12.48863      4.74073         0.001078     -0.003590     -0.001779
      2.22275      8.80875     11.64059         0.003821     -0.004237     -0.003851
      3.68303     -0.20052      4.29134         0.000827      0.002364     -0.030802
      1.72640     -3.93380     11.24495        -0.000725      0.000306     -0.008721
      1.92025      7.27793      4.34013         0.000796      0.002199     -0.006926
     -0.05840      3.63794     11.21699         0.000094     -0.000250     -0.001220
     11.04367     -0.26118      4.34115        -0.000167     -0.000509      0.001539
      9.04845     -3.89702     11.22818         0.000270      0.000601      0.001438
      9.24167      7.27298      4.34282        -0.000572     -0.000395     -0.000087
      7.24417      3.61754     11.22701         0.000682     -0.000450      0.001907
     -0.17045      4.12122      2.53719        -0.000857      0.000646     -0.002530
     -2.15623      0.47807      9.41184         0.000857     -0.002235      0.006735
     -2.01532     11.62435      2.51391        -0.000397     -0.007260      0.005281
     -3.96303      7.95524      9.41533        -0.001124      0.000177      0.000956
      7.13854      4.11099      2.54803         0.000605     -0.000011      0.005976
      5.16690      0.45761      9.42332        -0.000256     -0.000521     -0.004071
      5.39038     11.61417      2.52478        -0.000960     -0.001509      0.002491
      3.35494      7.99775      9.41004         0.000037      0.001206     -0.003204
      3.67008      3.88910      1.75103        -0.000475      0.009635     -0.000218
      1.65253      0.25599      8.65932        -0.002800      0.001971      0.003845
      1.85688     11.39878      1.75711        -0.000302      0.001332     -0.000278
     -0.13926      7.79107      8.62617        -0.000269     -0.009863     -0.001190
     10.99966      3.87995      1.75771        -0.000018      0.009830      0.004041
      9.07578      0.23099      8.64774         0.000199     -0.003062     -0.001986
      9.19843     11.40541      1.74863         0.000274     -0.000015     -0.000025
      7.20731      7.73556      8.64771         0.000505      0.001823     -0.001384
     -0.12739      0.00050      5.12439        -0.001611     -0.004233      0.001370
     -2.12628     -3.66005     11.98436        -0.001987      0.005384     -0.000346
     -1.93048      7.51536      5.12013        -0.000795     -0.000872      0.001228
     -3.90629      3.83848     11.98613        -0.000426     -0.003945     -0.001780
      7.22201     -0.01984      5.13135         0.000750      0.010916      0.007317
      5.19615     -3.67736     12.01317        -0.000526      0.004125     -0.000865
      5.38570      7.49623      5.13299         0.000630      0.001325     -0.000355
      3.40679      3.85044     11.99380         0.001759      0.000047      0.000759
      1.31396      4.54379      4.73400        -0.000835     -0.000048     -0.000710
     -0.66949      0.89399     11.60053         0.003280      0.001551      0.001914
     -0.48082     12.00243      4.67322         0.013861      0.003391      0.005690
     -2.47056      8.36701     11.61139        -0.001193     -0.000899     -0.000788
      8.63891      4.53180      4.72889         0.004136      0.000840      0.001980
      6.65483      0.87100     11.61108         0.002693      0.001296     -0.000419
      6.89764     12.01759      4.71568         0.000594      0.001659      0.001491
      4.85574      8.39469     11.59655         0.005060      0.003251      0.001851
      2.21502     -0.66972      2.10372        -0.014530     -0.011350     -0.009014
      0.21238     -4.34442      9.06217        -0.008218     -0.003786     -0.002621
      0.41919      6.85999      2.15569        -0.007822     -0.004933     -0.003720
     -1.55381      3.22435      9.03121         0.002602     -0.001112      0.002586
      9.55127     -0.67156      2.15100        -0.002302     -0.003086     -0.001050
      7.57555     -4.29791      9.02509         0.002261      0.001887      0.001334
      7.74470      6.85201      2.16071         0.003485      0.003728      0.001783
      5.76548      3.19746      9.03048         0.003521      0.001819      0.003314
      1.16413      1.77622      6.57733         0.001587      0.000560      0.003160
     -0.82266     -1.88585     13.44784        -0.005587     -0.001192     -0.003573
     -0.65033      9.32119      6.56371        -0.000979      0.000232     -0.000677
     -2.62335      5.62283     13.44386        -0.010690     -0.000817     -0.007167
      8.48923      1.76617      6.59409         0.009724      0.000662      0.005604
      6.49758     -1.89201     13.45588         0.003298      0.002188      0.004837
      6.67514      9.27436      6.58898         0.001956      0.001923      0.002819
      4.68876      5.63813     13.44530         0.006500     -0.000086      0.004245
      2.37430      2.11885      0.28559        -0.010196     -0.001204     -0.008989
      0.38826     -1.53446      7.19075        -0.001351      0.001048      0.004333
      0.57351      9.61447      0.30100        -0.004405      0.000471     -0.004383
     -1.40881      5.98251      7.18057         0.000740     -0.000411      0.001165
      9.70459      2.09299      0.31203         0.007029      0.002911      0.003234
      7.80411     -1.54587      7.18641         0.009389      0.000997      0.016237
      7.90212      9.62278      0.30320         0.001332     -0.000262      0.000943
      5.91749      5.95854      7.19158         0.001261      0.000251      0.000355
      3.81977     -1.56989      5.48776        -0.016430      0.000029      0.014028
 -----------------------------------------------------------------------------------
    total drift:                                0.033438     -0.070000     -0.012151


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2094.76686699 eV

  energy  without entropy=    -2094.76686699  energy(sigma->0) =    -2094.76686699

 d Force =-0.7244397E-04[-0.267E-03, 0.122E-03]  d Energy = 0.1157076E-03-0.188E-03
 d Force =-0.1014481E+00[-0.102E+00,-0.101E+00]  d Ewald  =-0.1014474E+00-0.736E-06


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


    POTLOK:  cpu time      2.9148: real time      2.9275


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


 Steepest descent step on ions:
 trial-energy change:   -0.000116  1 .order    0.000072   -0.000122    0.000267
  (g-gl).g = 0.122E-03      g.g   = 0.122E-03  gl.gl    = 0.000E+00
 g(Force)  = 0.122E-03   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.31362  (harmonic =   0.31362) maximal distance =0.00029515
 next E    = -2094.766770   (d E  =  -0.00002)


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


    WAVPRE:  cpu time      0.0201: real time      0.0921
    FEWALD:  cpu time      0.0129: real time      0.0130
    ORTHCH:  cpu time      0.6894: real time      0.6930
    POTLOK:  cpu time      2.9161: real time      2.9293
    EDDIAG:  cpu time    122.8179: real time    123.5221
    CHARGE:  cpu time      3.4500: real time      3.4660
 writing wavefunctions
     LOOP+:  cpu time   6340.5797: real time   6384.3631


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




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


    POTLOK:  cpu time      0.2273: real time      0.2286
    SETDIJ:  cpu time      2.6915: real time      2.7052
    TRIAL :  cpu time     88.9846: real time     89.5286
    CORREC:  cpu time     86.7899: real time     87.2582
    CHARGE:  cpu time      0.2598: real time      0.2611
    --------------------------------------------
      LOOP:  cpu time    178.9686: real time    179.9973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1022334E-02  (-0.9340113E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061692 magnetization       2.2354957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.95639625
  -Hartree energ DENC   =    -27126.20014228
  -exchange      EXHF   =      4804.35303046
  -V(xc)+E(xc)   XCENC  =      1968.18979347
  PAW double counting   =    318964.11539568  -318086.81661965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.22862429
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76584376 eV

  energy without entropy =    -2094.76584376  energy(sigma->0) =    -2094.76584376
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2284: real time      0.2296
    SETDIJ:  cpu time      2.6953: real time      2.7062
    TRIAL :  cpu time     86.0852: real time     86.5716
    CORREC:  cpu time    109.6002: real time    110.2396
    CHARGE:  cpu time      0.2454: real time      0.2466
    --------------------------------------------
      LOOP:  cpu time    198.8556: real time    200.0034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9340686E-03  (-0.1604031E-03)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062242 magnetization       2.2355048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.95639625
  -Hartree energ DENC   =    -27126.10524013
  -exchange      EXHF   =      4804.35009778
  -V(xc)+E(xc)   XCENC  =      1968.18836399
  PAW double counting   =    318961.47662322  -318084.17816742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.31977811
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76677783 eV

  energy without entropy =    -2094.76677783  energy(sigma->0) =    -2094.76677783
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2276: real time      0.2288
    SETDIJ:  cpu time      2.6929: real time      2.7040
    TRIAL :  cpu time     85.9791: real time     86.4419
    CORREC:  cpu time     86.7920: real time     87.2615
    CHARGE:  cpu time      0.2609: real time      0.2625
    --------------------------------------------
      LOOP:  cpu time    175.9638: real time    176.9123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1604094E-03  (-0.3115541E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062213 magnetization       2.2355072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.95639625
  -Hartree energ DENC   =    -27126.13801917
  -exchange      EXHF   =      4804.35165908
  -V(xc)+E(xc)   XCENC  =      1968.18926691
  PAW double counting   =    318964.41753734  -318087.11915066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.28955459
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76693824 eV

  energy without entropy =    -2094.76693824  energy(sigma->0) =    -2094.76693824
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2264: real time      0.2276
    SETDIJ:  cpu time      2.6943: real time      2.7053
    TRIAL :  cpu time     91.4624: real time     91.9692
    CORREC:  cpu time     86.8208: real time     87.2904
    CHARGE:  cpu time      0.2450: real time      0.2462
    --------------------------------------------
      LOOP:  cpu time    181.4500: real time    182.4498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3116806E-04  (-0.8746814E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062023 magnetization       2.2355051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.95639625
  -Hartree energ DENC   =    -27126.15255106
  -exchange      EXHF   =      4804.35176019
  -V(xc)+E(xc)   XCENC  =      1968.18940313
  PAW double counting   =    318965.63692381  -318088.33865061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27517772
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76696941 eV

  energy without entropy =    -2094.76696941  energy(sigma->0) =    -2094.76696941
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2297: real time      0.2311
    SETDIJ:  cpu time      2.6964: real time      2.7074
    TRIAL :  cpu time     86.2011: real time     86.6559
    CORREC:  cpu time     99.3369: real time     99.8544
    CHARGE:  cpu time      0.2605: real time      0.2618
    --------------------------------------------
      LOOP:  cpu time    188.7257: real time    189.7233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8752168E-05  (-0.3126620E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1061980 magnetization       2.2355035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.95639625
  -Hartree energ DENC   =    -27126.15077389
  -exchange      EXHF   =      4804.35140999
  -V(xc)+E(xc)   XCENC  =      1968.18926022
  PAW double counting   =    318965.83663411  -318088.53830357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27652786
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76697816 eV

  energy without entropy =    -2094.76697816  energy(sigma->0) =    -2094.76697816
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2271: real time      0.2283
    SETDIJ:  cpu time      2.6971: real time      2.7076
    TRIAL :  cpu time     87.0361: real time     87.5387
    CORREC:  cpu time     87.0212: real time     87.4615
    CHARGE:  cpu time      0.2612: real time      0.2624
    --------------------------------------------
      LOOP:  cpu time    177.2439: real time    178.2097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3123882E-05  (-0.1365048E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062101 magnetization       2.2355052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.95639625
  -Hartree energ DENC   =    -27126.14679852
  -exchange      EXHF   =      4804.35116951
  -V(xc)+E(xc)   XCENC  =      1968.18915564
  PAW double counting   =    318965.82301097  -318088.52454902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.28029271
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76698128 eV

  energy without entropy =    -2094.76698128  energy(sigma->0) =    -2094.76698128
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2287: real time      0.2299
    SETDIJ:  cpu time      2.6932: real time      2.7043
    TRIAL :  cpu time     86.0554: real time     86.5464
    CORREC:  cpu time     86.8404: real time     87.3056
    CHARGE:  cpu time      0.2447: real time      0.2459
    --------------------------------------------
      LOOP:  cpu time    176.0747: real time    177.0475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1364820E-05  (-0.7944713E-06)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062187 magnetization       2.2355080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.95639625
  -Hartree energ DENC   =    -27126.14813442
  -exchange      EXHF   =      4804.35128776
  -V(xc)+E(xc)   XCENC  =      1968.18922842
  PAW double counting   =    318966.06954308  -318088.77106737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27916296
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76698265 eV

  energy without entropy =    -2094.76698265  energy(sigma->0) =    -2094.76698265
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2286: real time      0.2298
    SETDIJ:  cpu time      2.6935: real time      2.7047
    TRIAL :  cpu time     86.0633: real time     86.5322
    CORREC:  cpu time     86.7036: real time     87.1647
    EDDIAG:  cpu time     83.3420: real time     83.7914
    CHARGE:  cpu time      0.2810: real time      0.2824
    --------------------------------------------
      LOOP:  cpu time    259.3230: real time    260.7182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7956687E-06  (-0.6100461E-06)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062119 magnetization       2.2355090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.95639625
  -Hartree energ DENC   =    -27126.15115904
  -exchange      EXHF   =      4804.35138502
  -V(xc)+E(xc)   XCENC  =      1968.18933476
  PAW double counting   =    318966.64058671  -318089.34213024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27640606
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76698344 eV

  energy without entropy =    -2094.76698344  energy(sigma->0) =    -2094.76698344
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8444


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2697       2  -5.1812       3  -5.1869       4  -5.2104       5  -5.2560
       6  -5.2299       7  -5.2127       8  -5.2387       9  -5.2632      10  -5.2156
      11  -5.2554      12  -5.2116      13  -5.2590      14  -5.0576      15  -5.2315
      16  -5.2450      17 -70.7429      18 -70.8070      19 -70.8062      20 -70.7789
      21 -70.8010      22 -70.8054      23 -70.7904      24 -70.8192      25 -70.7967
      26 -70.8252      27 -70.7825      28 -70.8068      29 -70.7896      30 -70.8230
      31 -70.8184      32 -82.0586      33 -82.0672      34 -82.0758      35 -82.0718
      36 -82.0610      37 -82.0419      38 -82.0488      39 -82.0343      40 -82.0654
      41 -82.0611      42 -82.0559      43 -82.0390      44 -81.8319      45 -82.0439
      46 -82.0588      47 -82.0470      48 -82.0186      49 -81.9741      50 -82.0396
      51 -82.0545      52 -82.0489      53 -81.9803      54 -82.0395      55 -82.0395
      56 -82.0469      57 -82.0552      58 -82.0776      59 -82.0420      60 -82.0248
      61 -82.0273      62 -82.0455      63 -82.0389      64 -81.7334      65 -81.6576
      66 -81.6982      67 -81.7166      68 -81.7062      69 -81.6913      70 -81.7107
      71 -81.6939      72 -81.7066      73 -81.6819      74 -81.8389      75 -81.7127
      76 -81.7123      77 -81.6875      78 -81.6765      79 -81.6961      80 -63.4581
      81 -63.4810      82 -63.4778      83 -63.4731      84 -63.1786      85 -63.4821
      86 -63.4842      87 -63.4685      88 -63.4890      89 -63.4785      90 -63.4953
      91 -63.4556      92 -63.4860      93 -63.4706      94 -63.4899      95 -63.4647
      96 -64.3247      97 -64.2650      98 -64.2995      99 -64.3093     100 -64.3089
     101 -64.2886     102 -64.3090     103 -64.3061     104 -64.3122     105 -64.2950
     106 -64.4078     107 -64.3091     108 -64.3006     109 -64.2822     110 -64.3072
     111 -64.3068     112 -63.3824     113 -63.4006     114 -63.3843     115 -63.3796
     116 -63.3987     117 -63.3720     118 -63.3789     119 -63.3927     120 -63.3919
     121 -63.3993     122 -63.4052     123 -63.3974     124 -63.3757     125 -63.3708
     126 -63.3819     127 -63.3877     128 -64.2526     129 -64.1858     130 -64.1998
     131 -64.2066     132 -64.1943     133 -64.1788     134 -64.2046     135 -64.1813
     136 -64.1943     137 -64.1789     138 -64.2988     139 -64.2068     140 -64.2041
     141 -64.1823     142 -64.1202     143 -64.1819     144 -63.4557     145 -63.1157
     146 -63.1520     147 -63.1707     148 -63.1682     149 -63.1515     150 -63.1708
     151 -63.1550     152 -63.1717     153 -63.1470     154 -63.2756     155 -63.1653
     156 -63.1669     157 -63.1420     158 -63.1704     159 -63.1533     160 -64.2135
     161 -64.2205     162 -64.2028     163 -64.1848     164 -64.2002     165 -64.1813
     166 -64.1883     167 -64.1907     168 -64.2216     169 -64.1990     170 -64.2108
     171 -64.1909     172 -64.1333     173 -64.1750     174 -64.1954     175 -64.1913
     176 -63.1591     177 -63.1422     178 -63.6798     179 -63.1649     180 -63.1633
     181 -63.1428     182 -63.1522     183 -63.1523     184 -63.2299     185 -63.1329
     186 -63.1584     187 -63.1586     188 -63.1587     189 -63.1398     190 -63.1576
     191 -63.1467     192 -64.2878     193 -64.2891     194 -64.2735     195 -64.2941
     196 -64.2732     197 -64.2623     198 -64.2754     199 -64.2739     200 -64.2847
     201 -64.3104     202 -64.2760     203 -64.2707     204 -64.2717     205 -64.1826
     206 -64.2699     207 -64.2763     208 -41.0281



 E-fermi :  -1.1229     XC(G=0):  -6.3598     alpha+bet : -9.1582

 Fermi energy:        -1.5065905304

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7416      1.00000
      2     -23.7193      1.00000
      3     -23.7024      1.00000
      4     -23.6930      1.00000
      5     -23.5886      1.00000
      6     -23.5804      1.00000
      7     -23.5631      1.00000
      8     -23.5505      1.00000
      9     -23.3421      1.00000
     10     -23.3108      1.00000
     11     -23.3024      1.00000
     12     -23.2792      1.00000
     13     -23.2745      1.00000
     14     -23.2616      1.00000
     15     -23.2422      1.00000
     16     -23.2245      1.00000
     17     -23.0519      1.00000
     18     -23.0183      1.00000
     19     -23.0159      1.00000
     20     -22.9902      1.00000
     21     -22.9873      1.00000
     22     -22.9857      1.00000
     23     -22.9703      1.00000
     24     -22.9645      1.00000
     25     -22.9579      1.00000
     26     -22.9544      1.00000
     27     -22.9387      1.00000
     28     -22.9207      1.00000
     29     -22.6086      1.00000
     30     -22.5688      1.00000
     31     -22.5640      1.00000
     32     -22.5321      1.00000
     33     -22.4345      1.00000
     34     -22.3679      1.00000
     35     -22.3610      1.00000
     36     -22.3452      1.00000
     37     -22.3336      1.00000
     38     -22.3195      1.00000
     39     -22.3146      1.00000
     40     -22.3106      1.00000
     41     -22.2994      1.00000
     42     -22.2909      1.00000
     43     -22.2713      1.00000
     44     -22.2578      1.00000
     45     -21.8864      1.00000
     46     -21.8624      1.00000
     47     -21.8537      1.00000
     48     -21.8427      1.00000
     49     -21.8384      1.00000
     50     -21.8335      1.00000
     51     -21.8318      1.00000
     52     -21.8307      1.00000
     53     -21.8294      1.00000
     54     -21.8274      1.00000
     55     -21.8237      1.00000
     56     -21.8231      1.00000
     57     -21.8206      1.00000
     58     -21.8200      1.00000
     59     -21.8156      1.00000
     60     -21.8143      1.00000
     61     -21.8118      1.00000
     62     -21.8003      1.00000
     63     -21.7935      1.00000
     64     -21.7848      1.00000
     65     -21.7263      1.00000
     66     -21.5418      1.00000
     67     -21.5109      1.00000
     68     -21.4923      1.00000
     69     -21.4871      1.00000
     70     -21.4761      1.00000
     71     -21.4206      1.00000
     72     -21.4051      1.00000
     73     -21.3992      1.00000
     74     -21.3793      1.00000
     75     -21.3780      1.00000
     76     -21.3624      1.00000
     77     -21.3574      1.00000
     78     -21.3536      1.00000
     79     -21.3466      1.00000
     80     -21.2621      1.00000
     81     -21.2519      1.00000
     82     -21.1831      1.00000
     83     -21.1434      1.00000
     84     -21.1242      1.00000
     85     -21.1193      1.00000
     86     -21.1054      1.00000
     87     -21.0873      1.00000
     88     -21.0860      1.00000
     89     -21.0647      1.00000
     90     -21.0602      1.00000
     91     -21.0509      1.00000
     92     -21.0475      1.00000
     93     -21.0209      1.00000
     94     -21.0105      1.00000
     95     -21.0079      1.00000
     96     -20.9970      1.00000
     97     -20.9920      1.00000
     98     -20.9882      1.00000
     99     -20.9774      1.00000
    100     -20.9687      1.00000
    101     -20.9671      1.00000
    102     -20.9567      1.00000
    103     -20.9524      1.00000
    104     -20.9501      1.00000
    105     -20.9479      1.00000
    106     -20.9462      1.00000
    107     -20.9410      1.00000
    108     -20.9255      1.00000
    109     -20.9145      1.00000
    110     -20.9071      1.00000
    111     -20.9019      1.00000
    112     -20.8477      1.00000
    113     -20.7691      1.00000
    114     -20.7641      1.00000
    115     -20.7567      1.00000
    116     -20.7518      1.00000
    117     -20.7466      1.00000
    118     -20.7413      1.00000
    119     -20.7388      1.00000
    120     -20.7341      1.00000
    121     -20.7113      1.00000
    122     -20.5867      1.00000
    123     -20.5832      1.00000
    124     -20.5805      1.00000
    125     -20.5792      1.00000
    126     -20.5746      1.00000
    127     -20.5702      1.00000
    128     -20.5668      1.00000
    129     -13.5483      1.00000
    130     -13.5397      1.00000
    131     -13.5390      1.00000
    132     -13.5352      1.00000
    133     -13.5301      1.00000
    134     -13.5282      1.00000
    135     -13.5215      1.00000
    136     -13.5178      1.00000
    137     -13.5137      1.00000
    138     -13.5129      1.00000
    139     -13.5123      1.00000
    140     -13.5098      1.00000
    141     -13.5071      1.00000
    142     -13.5066      1.00000
    143     -13.4972      1.00000
    144     -13.4955      1.00000
    145     -13.4952      1.00000
    146     -13.4948      1.00000
    147     -13.4885      1.00000
    148     -13.4873      1.00000
    149     -13.4861      1.00000
    150     -13.4807      1.00000
    151     -13.4751      1.00000
    152     -13.4736      1.00000
    153     -13.4678      1.00000
    154     -13.4663      1.00000
    155     -13.4654      1.00000
    156     -13.4643      1.00000
    157     -13.4636      1.00000
    158     -13.4615      1.00000
    159     -13.4614      1.00000
    160     -13.4595      1.00000
    161     -13.4583      1.00000
    162     -13.4476      1.00000
    163     -13.4428      1.00000
    164     -13.4400      1.00000
    165     -13.4377      1.00000
    166     -13.4356      1.00000
    167     -13.4323      1.00000
    168     -13.4212      1.00000
    169     -13.4184      1.00000
    170     -13.4145      1.00000
    171     -13.4124      1.00000
    172     -13.3913      1.00000
    173     -13.3909      1.00000
    174     -13.3427      1.00000
    175     -13.3160      1.00000
    176     -13.2713      1.00000
    177     -11.5525      1.00000
    178     -11.4430      1.00000
    179     -11.3748      1.00000
    180     -11.3374      1.00000
    181     -10.9547      1.00000
    182     -10.9482      1.00000
    183     -10.8296      1.00000
    184     -10.8233      1.00000
    185     -10.7871      1.00000
    186     -10.7266      1.00000
    187     -10.7138      1.00000
    188     -10.6755      1.00000
    189     -10.6641      1.00000
    190     -10.5993      1.00000
    191     -10.5583      1.00000
    192     -10.4988      1.00000
    193     -10.1666      1.00000
    194     -10.1338      1.00000
    195     -10.0847      1.00000
    196     -10.0657      1.00000
    197     -10.0387      1.00000
    198      -9.9970      1.00000
    199      -9.9454      1.00000
    200      -9.9139      1.00000
    201      -9.8452      1.00000
    202      -9.8234      1.00000
    203      -9.7860      1.00000
    204      -9.7754      1.00000
    205      -9.2282      1.00000
    206      -9.0681      1.00000
    207      -8.9469      1.00000
    208      -8.9179      1.00000
    209      -8.9096      1.00000
    210      -8.8919      1.00000
    211      -8.8620      1.00000
    212      -8.8567      1.00000
    213      -8.8415      1.00000
    214      -8.7974      1.00000
    215      -8.7600      1.00000
    216      -8.6679      1.00000
    217      -8.6174      1.00000
    218      -8.4639      1.00000
    219      -8.4157      1.00000
    220      -8.3907      1.00000
    221      -8.2404      1.00000
    222      -8.1929      1.00000
    223      -8.1007      1.00000
    224      -8.0706      1.00000
    225      -8.0198      1.00000
    226      -7.9895      1.00000
    227      -7.9857      1.00000
    228      -7.9730      1.00000
    229      -7.9647      1.00000
    230      -7.9551      1.00000
    231      -7.9489      1.00000
    232      -7.9349      1.00000
    233      -7.9022      1.00000
    234      -7.8778      1.00000
    235      -7.8615      1.00000
    236      -7.8509      1.00000
    237      -7.8432      1.00000
    238      -7.8212      1.00000
    239      -7.7959      1.00000
    240      -7.7789      1.00000
    241      -7.7415      1.00000
    242      -7.7222      1.00000
    243      -7.7106      1.00000
    244      -7.6778      1.00000
    245      -7.6262      1.00000
    246      -7.5887      1.00000
    247      -7.5758      1.00000
    248      -7.5430      1.00000
    249      -7.5322      1.00000
    250      -7.5026      1.00000
    251      -7.4912      1.00000
    252      -7.4475      1.00000
    253      -7.4388      1.00000
    254      -7.3967      1.00000
    255      -7.3923      1.00000
    256      -7.3658      1.00000
    257      -7.3550      1.00000
    258      -7.3099      1.00000
    259      -7.0859      1.00000
    260      -6.8621      1.00000
    261      -6.8291      1.00000
    262      -6.8194      1.00000
    263      -6.8079      1.00000
    264      -6.7936      1.00000
    265      -6.7793      1.00000
    266      -6.7704      1.00000
    267      -6.7568      1.00000
    268      -6.7525      1.00000
    269      -6.7455      1.00000
    270      -6.7352      1.00000
    271      -6.6764      1.00000
    272      -6.6587      1.00000
    273      -6.6252      1.00000
    274      -6.6082      1.00000
    275      -6.5944      1.00000
    276      -6.5923      1.00000
    277      -6.5687      1.00000
    278      -6.5427      1.00000
    279      -6.5091      1.00000
    280      -6.4521      1.00000
    281      -6.4421      1.00000
    282      -6.4346      1.00000
    283      -6.4218      1.00000
    284      -6.4133      1.00000
    285      -6.3861      1.00000
    286      -6.3794      1.00000
    287      -6.3705      1.00000
    288      -6.3231      1.00000
    289      -6.3064      1.00000
    290      -6.2910      1.00000
    291      -6.2624      1.00000
    292      -6.2589      1.00000
    293      -6.2524      1.00000
    294      -6.2330      1.00000
    295      -6.1922      1.00000
    296      -6.1711      1.00000
    297      -6.1660      1.00000
    298      -6.1450      1.00000
    299      -6.1335      1.00000
    300      -6.1160      1.00000
    301      -6.1016      1.00000
    302      -6.0957      1.00000
    303      -6.0660      1.00000
    304      -6.0334      1.00000
    305      -5.9979      1.00000
    306      -5.9689      1.00000
    307      -5.8996      1.00000
    308      -5.8710      1.00000
    309      -5.8513      1.00000
    310      -5.7914      1.00000
    311      -5.7826      1.00000
    312      -5.7623      1.00000
    313      -5.7310      1.00000
    314      -5.7056      1.00000
    315      -5.5923      1.00000
    316      -5.5516      1.00000
    317      -5.4868      1.00000
    318      -5.4407      1.00000
    319      -5.4209      1.00000
    320      -5.4174      1.00000
    321      -5.3898      1.00000
    322      -5.3824      1.00000
    323      -5.3704      1.00000
    324      -5.3486      1.00000
    325      -5.3311      1.00000
    326      -5.3251      1.00000
    327      -5.3005      1.00000
    328      -5.2902      1.00000
    329      -5.2659      1.00000
    330      -5.2141      1.00000
    331      -5.1762      1.00000
    332      -5.1667      1.00000
    333      -5.1527      1.00000
    334      -5.1078      1.00000
    335      -5.0859      1.00000
    336      -5.0461      1.00000
    337      -5.0084      1.00000
    338      -4.9947      1.00000
    339      -4.9846      1.00000
    340      -4.9750      1.00000
    341      -4.9516      1.00000
    342      -4.9468      1.00000
    343      -4.9434      1.00000
    344      -4.9398      1.00000
    345      -4.9288      1.00000
    346      -4.9141      1.00000
    347      -4.8912      1.00000
    348      -4.8615      1.00000
    349      -4.8411      1.00000
    350      -4.8213      1.00000
    351      -4.8053      1.00000
    352      -4.8003      1.00000
    353      -4.7796      1.00000
    354      -4.7704      1.00000
    355      -4.7611      1.00000
    356      -4.7507      1.00000
    357      -4.7482      1.00000
    358      -4.7355      1.00000
    359      -4.7288      1.00000
    360      -4.7014      1.00000
    361      -4.6942      1.00000
    362      -4.6846      1.00000
    363      -4.6565      1.00000
    364      -4.6380      1.00000
    365      -4.6269      1.00000
    366      -4.6132      1.00000
    367      -4.5930      1.00000
    368      -4.5868      1.00000
    369      -4.5804      1.00000
    370      -4.5597      1.00000
    371      -4.5444      1.00000
    372      -4.5298      1.00000
    373      -4.5041      1.00000
    374      -4.4858      1.00000
    375      -4.4772      1.00000
    376      -4.4681      1.00000
    377      -4.4621      1.00000
    378      -4.4567      1.00000
    379      -4.4402      1.00000
    380      -4.4348      1.00000
    381      -4.4235      1.00000
    382      -4.4233      1.00000
    383      -4.4069      1.00000
    384      -4.3937      1.00000
    385      -4.3787      1.00000
    386      -4.3626      1.00000
    387      -4.3610      1.00000
    388      -4.3473      1.00000
    389      -4.3257      1.00000
    390      -4.3058      1.00000
    391      -4.2932      1.00000
    392      -4.2550      1.00000
    393      -4.2413      1.00000
    394      -4.2295      1.00000
    395      -4.1966      1.00000
    396      -4.1835      1.00000
    397      -4.1631      1.00000
    398      -4.1564      1.00000
    399      -4.1557      1.00000
    400      -4.1451      1.00000
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    402      -4.1318      1.00000
    403      -4.1094      1.00000
    404      -4.0549      1.00000
    405      -4.0373      1.00000
    406      -4.0290      1.00000
    407      -4.0065      1.00000
    408      -3.9934      1.00000
    409      -3.9745      1.00000
    410      -3.9677      1.00000
    411      -3.9346      1.00000
    412      -3.9202      1.00000
    413      -3.9169      1.00000
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    415      -3.8966      1.00000
    416      -3.8752      1.00000
    417      -3.8736      1.00000
    418      -3.8271      1.00000
    419      -3.8159      1.00000
    420      -3.7921      1.00000
    421      -3.7762      1.00000
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    423      -3.7310      1.00000
    424      -3.7166      1.00000
    425      -3.6979      1.00000
    426      -3.6910      1.00000
    427      -3.6637      1.00000
    428      -3.6520      1.00000
    429      -3.6359      1.00000
    430      -3.6226      1.00000
    431      -3.6147      1.00000
    432      -3.6057      1.00000
    433      -3.5971      1.00000
    434      -3.5810      1.00000
    435      -3.5771      1.00000
    436      -3.5549      1.00000
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    447      -3.4513      1.00000
    448      -3.4326      1.00000
    449      -3.4238      1.00000
    450      -3.4116      1.00000
    451      -3.3976      1.00000
    452      -3.3721      1.00000
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    454      -3.3495      1.00000
    455      -3.3347      1.00000
    456      -3.3275      1.00000
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    458      -3.3042      1.00000
    459      -3.2846      1.00000
    460      -3.2827      1.00000
    461      -3.2746      1.00000
    462      -3.2660      1.00000
    463      -3.2468      1.00000
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    465      -3.2359      1.00000
    466      -3.2146      1.00000
    467      -3.2057      1.00000
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    469      -3.1735      1.00000
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    471      -3.1325      1.00000
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    477      -3.0680      1.00000
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    480      -3.0491      1.00000
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    731      11.8072      0.00000
    732      11.8283      0.00000
    733      11.8525      0.00000
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    736      11.8922      0.00000
    737      11.9013      0.00000
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    766      12.5216      0.00000
    767      12.6132      0.00000
    768      12.6432      0.00000
 Fermi energy:        -1.1229154773

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7407      1.00000
      2     -23.7180      1.00000
      3     -23.7021      1.00000
      4     -23.6924      1.00000
      5     -23.5886      1.00000
      6     -23.5782      1.00000
      7     -23.5631      1.00000
      8     -23.5492      1.00000
      9     -23.3433      1.00000
     10     -23.3116      1.00000
     11     -23.3015      1.00000
     12     -23.2777      1.00000
     13     -23.2734      1.00000
     14     -23.2590      1.00000
     15     -23.2411      1.00000
     16     -23.2238      1.00000
     17     -23.0513      1.00000
     18     -23.0182      1.00000
     19     -23.0144      1.00000
     20     -22.9901      1.00000
     21     -22.9873      1.00000
     22     -22.9855      1.00000
     23     -22.9701      1.00000
     24     -22.9644      1.00000
     25     -22.9544      1.00000
     26     -22.9527      1.00000
     27     -22.9387      1.00000
     28     -22.9178      1.00000
     29     -22.6085      1.00000
     30     -22.5691      1.00000
     31     -22.5623      1.00000
     32     -22.5318      1.00000
     33     -22.4334      1.00000
     34     -22.3677      1.00000
     35     -22.3610      1.00000
     36     -22.3429      1.00000
     37     -22.3335      1.00000
     38     -22.3191      1.00000
     39     -22.3134      1.00000
     40     -22.3080      1.00000
     41     -22.2989      1.00000
     42     -22.2903      1.00000
     43     -22.2710      1.00000
     44     -22.2561      1.00000
     45     -21.8884      1.00000
     46     -21.8625      1.00000
     47     -21.8526      1.00000
     48     -21.8427      1.00000
     49     -21.8384      1.00000
     50     -21.8335      1.00000
     51     -21.8309      1.00000
     52     -21.8304      1.00000
     53     -21.8294      1.00000
     54     -21.8273      1.00000
     55     -21.8237      1.00000
     56     -21.8230      1.00000
     57     -21.8206      1.00000
     58     -21.8193      1.00000
     59     -21.8155      1.00000
     60     -21.8142      1.00000
     61     -21.8116      1.00000
     62     -21.8002      1.00000
     63     -21.7932      1.00000
     64     -21.7837      1.00000
     65     -21.7244      1.00000
     66     -21.5397      1.00000
     67     -21.5113      1.00000
     68     -21.4924      1.00000
     69     -21.4866      1.00000
     70     -21.4764      1.00000
     71     -21.4202      1.00000
     72     -21.4053      1.00000
     73     -21.3996      1.00000
     74     -21.3789      1.00000
     75     -21.3785      1.00000
     76     -21.3622      1.00000
     77     -21.3573      1.00000
     78     -21.3536      1.00000
     79     -21.3465      1.00000
     80     -21.2698      1.00000
     81     -21.2502      1.00000
     82     -21.1888      1.00000
     83     -21.1398      1.00000
     84     -21.1185      1.00000
     85     -21.1163      1.00000
     86     -21.0919      1.00000
     87     -21.0832      1.00000
     88     -21.0690      1.00000
     89     -21.0642      1.00000
     90     -21.0509      1.00000
     91     -21.0412      1.00000
     92     -21.0210      1.00000
     93     -21.0134      1.00000
     94     -21.0049      1.00000
     95     -21.0016      1.00000
     96     -20.9943      1.00000
     97     -20.9903      1.00000
     98     -20.9845      1.00000
     99     -20.9740      1.00000
    100     -20.9681      1.00000
    101     -20.9614      1.00000
    102     -20.9560      1.00000
    103     -20.9500      1.00000
    104     -20.9479      1.00000
    105     -20.9461      1.00000
    106     -20.9413      1.00000
    107     -20.9256      1.00000
    108     -20.9133      1.00000
    109     -20.9069      1.00000
    110     -20.9025      1.00000
    111     -20.9017      1.00000
    112     -20.7730      1.00000
    113     -20.7647      1.00000
    114     -20.7574      1.00000
    115     -20.7524      1.00000
    116     -20.7478      1.00000
    117     -20.7461      1.00000
    118     -20.7387      1.00000
    119     -20.7354      1.00000
    120     -20.6498      1.00000
    121     -20.6034      1.00000
    122     -20.5867      1.00000
    123     -20.5831      1.00000
    124     -20.5804      1.00000
    125     -20.5791      1.00000
    126     -20.5746      1.00000
    127     -20.5701      1.00000
    128     -20.5666      1.00000
    129     -13.5480      1.00000
    130     -13.5397      1.00000
    131     -13.5389      1.00000
    132     -13.5352      1.00000
    133     -13.5301      1.00000
    134     -13.5281      1.00000
    135     -13.5214      1.00000
    136     -13.5177      1.00000
    137     -13.5137      1.00000
    138     -13.5129      1.00000
    139     -13.5123      1.00000
    140     -13.5098      1.00000
    141     -13.5071      1.00000
    142     -13.5066      1.00000
    143     -13.4972      1.00000
    144     -13.4955      1.00000
    145     -13.4952      1.00000
    146     -13.4948      1.00000
    147     -13.4885      1.00000
    148     -13.4873      1.00000
    149     -13.4861      1.00000
    150     -13.4807      1.00000
    151     -13.4751      1.00000
    152     -13.4729      1.00000
    153     -13.4678      1.00000
    154     -13.4663      1.00000
    155     -13.4654      1.00000
    156     -13.4646      1.00000
    157     -13.4636      1.00000
    158     -13.4615      1.00000
    159     -13.4614      1.00000
    160     -13.4595      1.00000
    161     -13.4583      1.00000
    162     -13.4476      1.00000
    163     -13.4431      1.00000
    164     -13.4400      1.00000
    165     -13.4376      1.00000
    166     -13.4356      1.00000
    167     -13.4323      1.00000
    168     -13.4212      1.00000
    169     -13.4184      1.00000
    170     -13.4145      1.00000
    171     -13.4124      1.00000
    172     -13.3919      1.00000
    173     -13.3911      1.00000
    174     -13.3425      1.00000
    175     -13.3155      1.00000
    176     -13.2709      1.00000
    177     -11.5508      1.00000
    178     -11.4400      1.00000
    179     -11.3708      1.00000
    180     -11.3330      1.00000
    181     -10.9535      1.00000
    182     -10.9439      1.00000
    183     -10.8236      1.00000
    184     -10.8201      1.00000
    185     -10.7839      1.00000
    186     -10.7203      1.00000
    187     -10.7095      1.00000
    188     -10.6730      1.00000
    189     -10.6599      1.00000
    190     -10.5939      1.00000
    191     -10.5526      1.00000
    192     -10.4922      1.00000
    193     -10.1563      1.00000
    194     -10.1298      1.00000
    195     -10.0817      1.00000
    196     -10.0592      1.00000
    197     -10.0360      1.00000
    198      -9.9943      1.00000
    199      -9.9418      1.00000
    200      -9.9049      1.00000
    201      -9.8374      1.00000
    202      -9.8148      1.00000
    203      -9.7769      1.00000
    204      -9.7695      1.00000
    205      -9.2247      1.00000
    206      -9.0553      1.00000
    207      -8.9269      1.00000
    208      -8.9153      1.00000
    209      -8.9030      1.00000
    210      -8.8627      1.00000
    211      -8.8582      1.00000
    212      -8.8503      1.00000
    213      -8.8379      1.00000
    214      -8.7881      1.00000
    215      -8.7543      1.00000
    216      -8.6459      1.00000
    217      -8.6042      1.00000
    218      -8.4461      1.00000
    219      -8.4087      1.00000
    220      -8.3801      1.00000
    221      -8.2183      1.00000
    222      -8.1722      1.00000
    223      -8.0746      1.00000
    224      -8.0224      1.00000
    225      -7.9962      1.00000
    226      -7.9837      1.00000
    227      -7.9769      1.00000
    228      -7.9635      1.00000
    229      -7.9514      1.00000
    230      -7.9464      1.00000
    231      -7.9340      1.00000
    232      -7.9013      1.00000
    233      -7.8610      1.00000
    234      -7.8462      1.00000
    235      -7.8443      1.00000
    236      -7.8208      1.00000
    237      -7.7977      1.00000
    238      -7.7786      1.00000
    239      -7.7458      1.00000
    240      -7.7177      1.00000
    241      -7.7086      1.00000
    242      -7.7025      1.00000
    243      -7.6394      1.00000
    244      -7.5823      1.00000
    245      -7.5658      1.00000
    246      -7.5407      1.00000
    247      -7.5311      1.00000
    248      -7.5044      1.00000
    249      -7.4825      1.00000
    250      -7.4399      1.00000
    251      -7.4206      1.00000
    252      -7.3960      1.00000
    253      -7.3871      1.00000
    254      -7.3588      1.00000
    255      -7.3254      1.00000
    256      -6.9922      1.00000
    257      -6.8381      1.00000
    258      -6.8220      1.00000
    259      -6.8089      1.00000
    260      -6.7971      1.00000
    261      -6.7947      1.00000
    262      -6.7761      1.00000
    263      -6.7725      1.00000
    264      -6.7568      1.00000
    265      -6.7478      1.00000
    266      -6.7424      1.00000
    267      -6.7228      1.00000
    268      -6.6691      1.00000
    269      -6.6538      1.00000
    270      -6.6246      1.00000
    271      -6.6106      1.00000
    272      -6.5959      1.00000
    273      -6.5885      1.00000
    274      -6.5848      1.00000
    275      -6.5404      1.00000
    276      -6.5043      1.00000
    277      -6.4546      1.00000
    278      -6.4392      1.00000
    279      -6.4363      1.00000
    280      -6.4232      1.00000
    281      -6.4180      1.00000
    282      -6.4127      1.00000
    283      -6.3854      1.00000
    284      -6.3662      1.00000
    285      -6.3516      1.00000
    286      -6.3146      1.00000
    287      -6.3019      1.00000
    288      -6.2872      1.00000
    289      -6.2621      1.00000
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--------------------------------------------------------------------------------------------------------


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

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

 pseudopotential strength for first ion, spin component:           1
-14.286  -0.001  -0.015 -13.316  -0.001  -0.013   0.001  -0.001
 -0.001 -14.306  -0.004  -0.001 -13.334  -0.003  -0.001   0.002
 -0.015  -0.004 -14.314  -0.013  -0.003 -13.342   0.001  -0.001
-13.316  -0.001  -0.013 -12.411  -0.000  -0.012   0.001  -0.001
 -0.001 -13.334  -0.003  -0.000 -12.427  -0.003  -0.001   0.002
 -0.013  -0.003 -13.342  -0.012  -0.003 -12.434   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.001   0.002  -0.001  -0.001   0.002  -0.001  -3.606  13.707
 -0.003   0.000  -0.000  -0.002   0.000  -0.000   0.003  -0.007
  0.003  -0.003   0.000   0.003  -0.002   0.000   0.000  -0.001
  0.000   0.004   0.002   0.000   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.005   0.001  -0.002
  0.003   0.001  -0.003   0.003   0.001  -0.003   0.003  -0.007
 pseudopotential strength for first ion, spin component:           2
-14.286  -0.001  -0.015 -13.316  -0.000  -0.013   0.001  -0.001
 -0.001 -14.306  -0.004  -0.000 -13.334  -0.003  -0.001   0.002
 -0.015  -0.004 -14.314  -0.013  -0.003 -13.342   0.001  -0.001
-13.316  -0.000  -0.013 -12.411  -0.000  -0.012   0.001  -0.001
 -0.000 -13.334  -0.003  -0.000 -12.427  -0.003  -0.001   0.002
 -0.013  -0.003 -13.342  -0.012  -0.003 -12.434   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.001   0.002  -0.001  -0.001   0.002  -0.001  -3.606  13.707
 -0.003   0.000  -0.000  -0.002   0.000  -0.000   0.003  -0.007
  0.003  -0.003   0.000   0.003  -0.002   0.000   0.000  -0.001
  0.000   0.004   0.002   0.000   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.005   0.001  -0.002
  0.003   0.001  -0.003   0.003   0.001  -0.003   0.003  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.785   0.073  -0.143  -0.791  -0.076   0.130   0.023  -0.000   0.011   0.000   0.017  -0.004  -0.011
  0.073   2.609  -0.017  -0.076  -0.632   0.013  -0.057   0.001  -0.004   0.029  -0.014  -0.001  -0.011
 -0.143  -0.017   2.486   0.130   0.013  -0.516   0.035  -0.001  -0.013  -0.004  -0.012  -0.025   0.008
 -0.791  -0.076   0.130   0.806   0.079  -0.116  -0.026  -0.001  -0.009  -0.002  -0.016   0.003   0.008
 -0.076  -0.632   0.013   0.079   0.666  -0.009   0.063   0.003   0.004  -0.026   0.011   0.001   0.009
  0.130   0.013  -0.516  -0.116  -0.009   0.558  -0.039  -0.002   0.012   0.003   0.009   0.020  -0.006
  0.023  -0.057   0.035  -0.026   0.063  -0.039   0.233   0.012  -0.009   0.007  -0.001  -0.001  -0.010
 -0.000   0.001  -0.001  -0.001   0.003  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.011  -0.004  -0.013  -0.009   0.004   0.012  -0.009  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.004  -0.002  -0.026   0.003   0.007   0.000   0.000   0.006  -0.000  -0.001  -0.004
  0.017  -0.014  -0.012  -0.016   0.011   0.009  -0.001  -0.000   0.001  -0.000   0.011  -0.001   0.002
 -0.004  -0.001  -0.025   0.003   0.001   0.020  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.011  -0.011   0.008   0.008   0.009  -0.006  -0.010  -0.001  -0.001  -0.004   0.002  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.005   0.002   0.000  -0.005  -0.002  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.002   0.001   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.005  -0.002  -0.000   0.005   0.002   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.002  -0.001  -0.000   0.002   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.001   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.032   0.031   6.095
    2        0.034   6.037   0.033   6.105
    3        0.033   6.034   0.032   6.099
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.097
    6        0.033   6.034   0.031   6.098
    7        0.034   6.037   0.033   6.104
    8        0.033   6.034   0.031   6.098
    9        0.033   6.033   0.031   6.096
   10        0.033   6.034   0.032   6.099
   11        0.033   6.034   0.032   6.099
   12        0.034   6.036   0.032   6.102
   13        0.033   6.032   0.031   6.096
   14        0.036   6.041   0.035   6.111
   15        0.033   6.035   0.032   6.100
   16        0.033   6.033   0.031   6.098
   17        0.426   0.473   0.000   0.899
   18        0.423   0.468   0.000   0.891
   19        0.423   0.468   0.000   0.891
   20        0.425   0.470   0.000   0.895
   21        0.424   0.469   0.000   0.893
   22        0.424   0.469   0.000   0.893
   23        0.424   0.469   0.000   0.893
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.425   0.471   0.000   0.896
   27        0.425   0.470   0.000   0.895
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.465   0.000   0.887
   32        0.664   1.027   0.000   1.691
   33        0.664   1.025   0.000   1.689
   34        0.664   1.026   0.000   1.690
   35        0.662   1.020   0.000   1.682
   36        0.664   1.025   0.000   1.688
   37        0.664   1.026   0.000   1.690
   38        0.664   1.027   0.000   1.691
   39        0.665   1.027   0.000   1.692
   40        0.665   1.030   0.000   1.695
   41        0.664   1.025   0.000   1.689
   42        0.664   1.025   0.000   1.689
   43        0.665   1.027   0.000   1.691
   44        0.668   1.034   0.000   1.703
   45        0.664   1.026   0.000   1.690
   46        0.664   1.025   0.000   1.689
   47        0.664   1.025   0.000   1.689
   48        0.668   1.033   0.000   1.701
   49        0.670   1.033   0.000   1.703
   50        0.666   1.027   0.000   1.693
   51        0.665   1.024   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.027   0.000   1.692
   55        0.666   1.028   0.000   1.694
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.691
   58        0.666   1.026   0.000   1.692
   59        0.666   1.028   0.000   1.695
   60        0.665   1.026   0.000   1.692
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.027   0.000   1.693
   64        0.670   1.032   0.000   1.703
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.694
   67        0.667   1.025   0.000   1.692
   68        0.667   1.026   0.000   1.693
   69        0.667   1.026   0.000   1.693
   70        0.667   1.026   0.000   1.693
   71        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.027   0.000   1.695
   74        0.670   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.692
   77        0.667   1.026   0.000   1.693
   78        0.668   1.028   0.000   1.696
   79        0.667   1.026   0.000   1.693
   80        1.558   3.702   0.000   5.260
   81        1.557   3.698   0.000   5.254
   82        1.557   3.698   0.000   5.254
   83        1.557   3.698   0.000   5.255
   84        1.561   3.645   0.000   5.206
   85        1.557   3.698   0.000   5.255
   86        1.557   3.697   0.000   5.254
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.255
   89        1.557   3.698   0.000   5.255
   90        1.556   3.698   0.000   5.254
   91        1.556   3.697   0.000   5.253
   92        1.556   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.699   0.000   5.256
   96        1.559   3.735   0.000   5.293
   97        1.559   3.733   0.000   5.292
   98        1.557   3.730   0.000   5.288
   99        1.557   3.728   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.729   0.000   5.286
  103        1.557   3.730   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.288
  106        1.557   3.729   0.000   5.286
  107        1.557   3.731   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.729   0.000   5.286
  110        1.557   3.729   0.000   5.286
  111        1.557   3.729   0.000   5.286
  112        1.558   3.706   0.000   5.264
  113        1.563   3.648   0.000   5.211
  114        1.557   3.702   0.000   5.259
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.703   0.000   5.261
  118        1.558   3.703   0.000   5.261
  119        1.557   3.703   0.000   5.260
  120        1.558   3.703   0.000   5.261
  121        1.557   3.702   0.000   5.259
  122        1.557   3.703   0.000   5.261
  123        1.558   3.705   0.000   5.263
  124        1.557   3.701   0.000   5.259
  125        1.557   3.703   0.000   5.261
  126        1.557   3.701   0.000   5.258
  127        1.558   3.703   0.000   5.260
  128        1.556   3.748   0.000   5.303
  129        1.555   3.743   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.754   0.000   5.310
  139        1.555   3.746   0.000   5.302
  140        1.556   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.302
  142        1.556   3.751   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.565   3.631   0.000   5.196
  145        1.560   3.693   0.000   5.253
  146        1.559   3.687   0.000   5.246
  147        1.559   3.687   0.000   5.246
  148        1.559   3.687   0.000   5.246
  149        1.559   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.247
  151        1.559   3.687   0.000   5.246
  152        1.559   3.687   0.000   5.246
  153        1.559   3.687   0.000   5.246
  154        1.560   3.688   0.000   5.248
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.688   0.000   5.247
  158        1.559   3.686   0.000   5.245
  159        1.559   3.686   0.000   5.245
  160        1.562   3.726   0.000   5.287
  161        1.561   3.724   0.000   5.285
  162        1.561   3.724   0.000   5.286
  163        1.560   3.722   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.725   0.000   5.286
  167        1.561   3.725   0.000   5.286
  168        1.561   3.726   0.000   5.287
  169        1.561   3.724   0.000   5.285
  170        1.561   3.724   0.000   5.286
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.725   0.000   5.286
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.695   0.000   5.254
  178        1.566   3.620   0.000   5.186
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.254
  181        1.559   3.694   0.000   5.254
  182        1.560   3.693   0.000   5.253
  183        1.560   3.694   0.000   5.254
  184        1.560   3.695   0.000   5.255
  185        1.560   3.697   0.000   5.257
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.254
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.560   3.694   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.560   3.733   0.000   5.293
  193        1.559   3.733   0.000   5.292
  194        1.559   3.731   0.000   5.291
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.735   0.000   5.295
  200        1.560   3.735   0.000   5.294
  201        1.559   3.736   0.000   5.295
  202        1.559   3.733   0.000   5.293
  203        1.559   3.733   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.740   0.000   5.301
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.293
  208        0.441   0.663   5.906   7.010
--------------------------------------------------
tot        238.792 628.801   6.416 874.009



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.001
    4       -0.000   0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000  -0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.003   0.004   0.000   0.007
   45       -0.000   0.000   0.000   0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.003   0.005   0.000   0.009
   50        0.000  -0.000   0.000   0.000
   51       -0.000   0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.001   0.002   0.000   0.003
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000   0.000   0.000  -0.000
   69        0.000  -0.000   0.000   0.000
   70        0.000  -0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000
   72       -0.000   0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.003   0.005   0.000   0.008
   75        0.000  -0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.008   0.032   0.000   0.039
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.001   0.000  -0.001
   97        0.000   0.002   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000  -0.000   0.000  -0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000  -0.004   0.000  -0.004
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.008   0.080   0.000   0.088
  114        0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000  -0.000
  116       -0.000   0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125        0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.001   0.000   0.001
  143        0.000  -0.000   0.000  -0.000
  144        0.001   0.049   0.000   0.051
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.002   0.000   0.002
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159       -0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.001   0.000   0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167        0.000   0.000   0.000   0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.001   0.000  -0.001
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000   0.000
  177       -0.000   0.000   0.000   0.000
  178        0.001  -0.056   0.000  -0.054
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000  -0.000
  184        0.000   0.002   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.001   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.012   0.037   2.696   2.744
--------------------------------------------------
tot          0.041   0.163   2.696   2.900

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    153.5675: real time    154.4821
    FORNL :  cpu time      0.6747: real time      0.6783
    STRESS:  cpu time      2.1063: real time      2.1176
    FORCOR:  cpu time      0.1962: real time      0.1972
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14547.64114-13352.74003-14503.23626   334.30323  -233.97569   903.02684
  Hartree  8688.99944  9746.04910  8691.10266   209.30638  -184.32947   711.02467
  E(xc)   -3262.52424 -3258.56501 -3261.31652    -0.93192    -0.19319     0.08957
  Local   -9984.65048-12213.57554-10005.18693  -538.85392   423.59731 -1611.65186
  n-local  -529.97135  -584.23062  -551.19300    12.18238     0.91933    -2.37940
  augment   651.05291   657.30031   651.26775    -5.48194     0.89016     0.05349
  Kinetic 19631.27397 19642.57900 19631.78770    -9.49761     5.78813    -0.81750
  Fock    -3087.83585 -3083.15847 -3084.86324     2.62042    -2.27898     0.12337
  -------------------------------------------------------------------------------------
  Total     -44.07635   -49.12087   -34.41746     3.64702    10.41760    -0.53082
  in kB     -23.30055   -25.96729   -18.19447     1.92796     5.50717    -0.28061
  external pressure =      -22.49 kB  Pullay stress =        0.00 kB


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.374E+01 -.202E+02 0.274E+02   -.406E+01 0.200E+02 -.270E+02   0.240E+00 0.166E+00 -.355E+00
   0.291E+00 -.943E+01 0.184E+02   -.622E+00 0.907E+01 -.180E+02   0.245E+00 0.271E+00 -.273E+00
   -.769E+01 0.244E+02 0.343E+02   0.744E+01 -.244E+02 -.337E+02   0.182E+00 0.261E-01 -.465E+00
   0.360E+01 -.812E+01 0.288E+02   -.386E+01 0.778E+01 -.283E+02   0.193E+00 0.246E+00 -.376E+00
   0.443E+01 -.783E+01 0.295E+02   -.471E+01 0.756E+01 -.290E+02   0.204E+00 0.200E+00 -.395E+00
   0.700E+01 -.423E+01 0.234E+02   -.728E+01 0.395E+01 -.229E+02   0.204E+00 0.207E+00 -.359E+00
   0.368E+01 -.314E+01 0.289E+02   -.411E+01 0.286E+01 -.284E+02   0.312E+00 0.209E+00 -.396E+00
   0.576E+01 -.547E+01 0.268E+02   -.608E+01 0.520E+01 -.263E+02   0.236E+00 0.203E+00 -.362E+00
   -.100E+00 0.163E+01 -.254E+02   0.348E+00 -.132E+01 0.248E+02   -.183E+00 -.226E+00 0.419E+00
   -.113E+00 0.706E+01 -.267E+02   0.364E+00 -.679E+01 0.262E+02   -.186E+00 -.200E+00 0.356E+00
   -.341E+01 0.109E+02 -.255E+02   0.369E+01 -.107E+02 0.249E+02   -.208E+00 -.161E+00 0.437E+00
   -.334E+01 0.669E+01 -.250E+02   0.365E+01 -.639E+01 0.245E+02   -.227E+00 -.220E+00 0.375E+00
   -.782E+01 0.148E+00 -.235E+02   0.815E+01 0.127E+00 0.230E+02   -.242E+00 -.204E+00 0.367E+00
   -.169E+02 0.122E+02 -.620E+02   0.169E+02 -.118E+02 0.610E+02   -.442E-01 -.268E+00 0.726E+00
   -.336E+01 0.976E+01 -.270E+02   0.369E+01 -.943E+01 0.264E+02   -.243E+00 -.252E+00 0.381E+00
   -.558E+01 0.338E+01 -.266E+02   0.586E+01 -.310E+01 0.261E+02   -.205E+00 -.210E+00 0.371E+00
   -.150E+02 -.345E+01 -.657E+01   0.140E+02 0.330E+01 0.573E+01   0.966E+00 0.169E+00 0.875E+00
   -.124E+02 -.700E+01 -.624E+01   0.116E+02 0.637E+01 0.540E+01   0.814E+00 0.683E+00 0.880E+00
   -.124E+02 -.722E+01 -.593E+01   0.116E+02 0.647E+01 0.518E+01   0.795E+00 0.807E+00 0.784E+00
   -.100E+02 -.810E+01 -.438E+01   0.963E+01 0.741E+01 0.376E+01   0.402E+00 0.749E+00 0.635E+00
   -.111E+02 -.705E+01 -.736E+01   0.104E+02 0.645E+01 0.649E+01   0.759E+00 0.657E+00 0.904E+00
   -.120E+02 -.575E+01 -.520E+01   0.112E+02 0.513E+01 0.442E+01   0.794E+00 0.675E+00 0.808E+00
   -.117E+02 -.638E+01 -.548E+01   0.109E+02 0.574E+01 0.474E+01   0.817E+00 0.694E+00 0.771E+00
   0.129E+02 0.770E+01 0.652E+01   -.121E+02 -.704E+01 -.567E+01   -.811E+00 -.717E+00 -.887E+00
   0.127E+02 0.518E+01 0.580E+01   -.120E+02 -.457E+01 -.506E+01   -.801E+00 -.666E+00 -.765E+00
   0.150E+02 0.694E+01 0.976E+01   -.143E+02 -.621E+01 -.922E+01   -.754E+00 -.789E+00 -.550E+00
   0.128E+02 0.967E+01 0.661E+01   -.120E+02 -.888E+01 -.570E+01   -.776E+00 -.861E+00 -.946E+00
   0.118E+02 0.740E+01 0.483E+01   -.110E+02 -.672E+01 -.412E+01   -.857E+00 -.746E+00 -.737E+00
   0.107E+02 0.207E+01 0.308E+01   -.989E+01 -.146E+01 -.227E+01   -.817E+00 -.669E+00 -.838E+00
   0.122E+02 0.691E+01 0.651E+01   -.113E+02 -.625E+01 -.582E+01   -.910E+00 -.718E+00 -.713E+00
   0.114E+02 0.918E+01 0.368E+01   -.106E+02 -.860E+01 -.289E+01   -.847E+00 -.625E+00 -.823E+00
   -.191E+02 -.132E+02 -.187E+02   0.213E+02 0.134E+02 0.183E+02   -.208E+01 -.226E+00 0.445E+00
   -.172E+02 -.170E+02 -.208E+02   0.194E+02 0.174E+02 0.202E+02   -.216E+01 -.338E+00 0.618E+00
   -.231E+02 -.118E+02 -.122E+02   0.253E+02 0.119E+02 0.117E+02   -.211E+01 -.135E+00 0.514E+00
   -.192E+02 -.566E+01 -.234E+02   0.215E+02 0.581E+01 0.228E+02   -.225E+01 -.151E+00 0.628E+00
   -.186E+02 -.109E+02 -.182E+02   0.207E+02 0.111E+02 0.176E+02   -.207E+01 -.257E+00 0.638E+00
   -.183E+02 -.135E+02 -.171E+02   0.204E+02 0.138E+02 0.166E+02   -.212E+01 -.340E+00 0.510E+00
   -.171E+02 -.121E+02 -.164E+02   0.193E+02 0.124E+02 0.158E+02   -.210E+01 -.297E+00 0.631E+00
   -.173E+02 -.102E+02 -.178E+02   0.195E+02 0.105E+02 0.173E+02   -.214E+01 -.322E+00 0.513E+00
   0.270E+02 0.953E+01 0.178E+02   -.296E+02 -.988E+01 -.173E+02   0.254E+01 0.354E+00 -.542E+00
   0.203E+02 0.117E+02 0.186E+02   -.224E+02 -.120E+02 -.179E+02   0.209E+01 0.264E+00 -.742E+00
   0.192E+02 0.135E+02 0.188E+02   -.213E+02 -.138E+02 -.182E+02   0.207E+01 0.334E+00 -.583E+00
   0.195E+02 0.129E+02 0.179E+02   -.215E+02 -.132E+02 -.175E+02   0.202E+01 0.311E+00 -.427E+00
   -.131E+01 0.726E+01 0.198E+02   -.214E+01 -.835E+01 -.188E+02   0.339E+01 0.109E+01 -.103E+01
   0.187E+02 0.107E+02 0.172E+02   -.207E+02 -.110E+02 -.167E+02   0.200E+01 0.320E+00 -.517E+00
   0.186E+02 0.114E+02 0.186E+02   -.208E+02 -.117E+02 -.180E+02   0.209E+01 0.231E+00 -.612E+00
   0.182E+02 0.120E+02 0.174E+02   -.204E+02 -.123E+02 -.169E+02   0.212E+01 0.292E+00 -.548E+00
   -.748E+01 0.420E+01 -.225E+02   0.998E+01 -.436E+01 0.201E+02   -.245E+01 0.161E+00 0.238E+01
   0.632E+01 0.921E+00 -.378E+02   -.303E+01 -.151E+01 0.354E+02   -.325E+01 0.582E+00 0.246E+01
   -.982E+01 0.127E+02 -.233E+02   0.121E+02 -.125E+02 0.208E+02   -.227E+01 -.183E+00 0.250E+01
   -.886E+01 0.910E+01 -.269E+02   0.112E+02 -.902E+01 0.241E+02   -.227E+01 -.760E-01 0.274E+01
   -.826E+01 0.759E+01 -.253E+02   0.105E+02 -.748E+01 0.228E+02   -.222E+01 -.112E+00 0.256E+01
   -.128E+02 0.686E+01 -.289E+02   0.145E+02 -.687E+01 0.259E+02   -.171E+01 0.145E-01 0.300E+01
   -.663E+01 0.106E+02 -.248E+02   0.900E+01 -.105E+02 0.222E+02   -.233E+01 -.167E+00 0.264E+01
   -.741E+01 0.105E+02 -.242E+02   0.970E+01 -.102E+02 0.217E+02   -.226E+01 -.247E+00 0.250E+01
   0.119E+02 -.140E+02 0.260E+02   -.143E+02 0.138E+02 -.234E+02   0.231E+01 0.161E+00 -.255E+01
   0.927E+01 -.929E+01 0.226E+02   -.116E+02 0.920E+01 -.201E+02   0.229E+01 0.876E-01 -.244E+01
   0.969E+01 -.300E+01 0.257E+02   -.120E+02 0.261E+01 -.229E+02   0.230E+01 0.383E+00 -.277E+01
   0.673E+01 -.975E+01 0.276E+02   -.923E+01 0.949E+01 -.252E+02   0.247E+01 0.259E+00 -.241E+01
   0.318E+01 -.161E+02 0.247E+02   -.549E+01 0.157E+02 -.222E+02   0.227E+01 0.413E+00 -.247E+01
   0.706E+01 -.848E+01 0.243E+02   -.940E+01 0.833E+01 -.217E+02   0.231E+01 0.161E+00 -.259E+01
   0.815E+01 -.628E+01 0.256E+02   -.104E+02 0.614E+01 -.230E+02   0.220E+01 0.137E+00 -.259E+01
   0.777E+01 -.959E+01 0.264E+02   -.100E+02 0.940E+01 -.238E+02   0.220E+01 0.183E+00 -.264E+01
   0.121E+01 -.234E+02 0.736E+01   -.446E+01 0.219E+02 -.537E+01   0.320E+01 0.139E+01 -.196E+01
   -.174E+01 -.969E+01 -.154E+02   -.164E+01 0.797E+01 0.177E+02   0.333E+01 0.169E+01 -.225E+01
   0.334E+00 -.147E+02 -.125E+02   -.353E+01 0.129E+02 0.145E+02   0.314E+01 0.182E+01 -.193E+01
   0.668E+00 -.182E+02 -.121E+02   -.397E+01 0.161E+02 0.141E+02   0.325E+01 0.204E+01 -.194E+01
   0.674E+00 -.191E+02 -.115E+02   -.387E+01 0.171E+02 0.134E+02   0.315E+01 0.195E+01 -.190E+01
   0.224E+01 -.160E+02 -.140E+02   -.545E+01 0.141E+02 0.159E+02   0.315E+01 0.189E+01 -.193E+01
   0.935E+00 -.148E+02 -.112E+02   -.425E+01 0.129E+02 0.132E+02   0.327E+01 0.188E+01 -.197E+01
   0.106E+01 -.176E+02 -.119E+02   -.433E+01 0.157E+02 0.139E+02   0.322E+01 0.188E+01 -.193E+01
   0.345E+00 0.156E+02 0.133E+02   0.290E+01 -.137E+02 -.152E+02   -.319E+01 -.188E+01 0.185E+01
   -.924E+00 0.157E+02 0.109E+02   0.410E+01 -.137E+02 -.129E+02   -.313E+01 -.199E+01 0.190E+01
   0.142E+02 0.285E+02 0.219E+02   -.116E+02 -.268E+02 -.241E+02   -.258E+01 -.171E+01 0.217E+01
   -.649E+00 0.164E+02 0.117E+02   0.395E+01 -.147E+02 -.137E+02   -.325E+01 -.165E+01 0.196E+01
   -.176E+01 0.149E+02 0.130E+02   0.503E+01 -.130E+02 -.150E+02   -.322E+01 -.188E+01 0.196E+01
   -.157E+01 0.164E+02 0.871E+01   0.485E+01 -.145E+02 -.107E+02   -.324E+01 -.190E+01 0.198E+01
   -.446E+01 0.215E+02 0.153E+02   0.740E+01 -.192E+02 -.170E+02   -.289E+01 -.220E+01 0.165E+01
   -.755E+00 0.169E+02 0.128E+02   0.396E+01 -.148E+02 -.147E+02   -.315E+01 -.201E+01 0.191E+01
   0.674E+02 0.668E+02 -.176E+02   -.801E+02 -.805E+02 0.239E+02   0.102E+02 0.111E+02 -.514E+01
   0.654E+02 0.648E+02 -.216E+02   -.779E+02 -.778E+02 0.282E+02   0.101E+02 0.105E+02 -.534E+01
   0.645E+02 0.672E+02 -.185E+02   -.770E+02 -.800E+02 0.250E+02   0.101E+02 0.104E+02 -.530E+01
   0.650E+02 0.663E+02 -.196E+02   -.777E+02 -.790E+02 0.261E+02   0.102E+02 0.103E+02 -.531E+01
   -.204E+02 0.862E+02 -.362E+02   0.314E+01 -.996E+02 0.427E+02   0.141E+02 0.108E+02 -.524E+01
   0.615E+02 0.647E+02 -.211E+02   -.739E+02 -.778E+02 0.278E+02   0.100E+02 0.106E+02 -.542E+01
   0.638E+02 0.632E+02 -.208E+02   -.766E+02 -.760E+02 0.275E+02   0.103E+02 0.104E+02 -.542E+01
   0.637E+02 0.651E+02 -.217E+02   -.764E+02 -.779E+02 0.283E+02   0.103E+02 0.104E+02 -.540E+01
   -.652E+02 -.655E+02 0.171E+02   0.780E+02 0.783E+02 -.236E+02   -.103E+02 -.105E+02 0.523E+01
   -.646E+02 -.729E+02 0.163E+02   0.775E+02 0.852E+02 -.230E+02   -.104E+02 -.999E+01 0.541E+01
   -.681E+02 -.643E+02 0.219E+02   0.809E+02 0.768E+02 -.281E+02   -.104E+02 -.102E+02 0.504E+01
   -.682E+02 -.513E+02 0.986E+01   0.809E+02 0.639E+02 -.160E+02   -.103E+02 -.102E+02 0.502E+01
   -.630E+02 -.623E+02 0.208E+02   0.756E+02 0.751E+02 -.274E+02   -.102E+02 -.103E+02 0.532E+01
   -.625E+02 -.699E+02 0.231E+02   0.749E+02 0.833E+02 -.298E+02   -.101E+02 -.109E+02 0.546E+01
   -.599E+02 -.675E+02 0.262E+02   0.724E+02 0.806E+02 -.331E+02   -.101E+02 -.107E+02 0.565E+01
   -.621E+02 -.625E+02 0.215E+02   0.748E+02 0.753E+02 -.284E+02   -.102E+02 -.104E+02 0.557E+01
   -.315E+02 -.574E+02 -.798E+02   0.387E+02 0.656E+02 0.962E+02   -.581E+01 -.663E+01 -.133E+02
   -.103E+02 -.502E+02 -.107E+03   0.140E+02 0.591E+02 0.125E+03   -.297E+01 -.720E+01 -.146E+02
   -.342E+02 -.420E+02 -.855E+02   0.417E+02 0.500E+02 0.102E+03   -.603E+01 -.645E+01 -.130E+02
   -.301E+02 -.487E+02 -.871E+02   0.371E+02 0.568E+02 0.103E+03   -.567E+01 -.654E+01 -.130E+02
   -.302E+02 -.505E+02 -.878E+02   0.373E+02 0.586E+02 0.104E+03   -.577E+01 -.651E+01 -.131E+02
   -.322E+02 -.458E+02 -.907E+02   0.398E+02 0.535E+02 0.107E+03   -.614E+01 -.627E+01 -.130E+02
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 -----------------------------------------------------------------------------------------------
   -.140E+01 -.431E+01 0.211E+00   0.185E-12 0.199E-12 -.106E-11   0.131E+01 0.363E+01 -.133E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60175      2.66589      4.96276        -0.000088     -0.000540      0.000190
      1.60877     -1.00946     11.88457        -0.000078      0.001034     -0.000852
      1.82775     10.20279      4.97957        -0.000026     -0.000786     -0.000179
     -0.17469      6.50570     11.86298         0.000024      0.000084      0.000120
     10.92656      2.64534      4.98095         0.000713      0.000283     -0.000802
      8.94253     -1.00502     11.85153         0.000073     -0.000132     -0.000137
      9.11263     10.14048      4.99325         0.000016      0.000124     -0.000197
      7.13670      6.51485     11.83607        -0.000053     -0.000012     -0.000291
     -0.06539      1.22981      1.89272        -0.000256      0.000123     -0.000118
     -2.03255     -2.43940      8.79115         0.000219     -0.000180     -0.000124
     -1.86984      8.72683      1.89216        -0.000048      0.000533     -0.000441
     -3.84361      5.09180      8.77877        -0.000157      0.000166     -0.000145
      7.26743      1.21142      1.91935         0.000344      0.000132     -0.000185
      5.30691     -2.40632      8.74861        -0.000275     -0.000389      0.000210
      5.46493      8.74078      1.89552        -0.000873     -0.001100      0.000580
      3.47097      5.08807      8.78321        -0.000169     -0.000447      0.000039
      1.86053     -5.26702     12.34969         0.000243     -0.000140      0.000618
      2.03683      5.95218      5.46959         0.000422     -0.000407     -0.000672
      0.05636      2.29932     12.33460         0.000240     -0.000018      0.000169
     11.19363     -1.59758      5.45574         0.000597      0.000468     -0.000703
      9.17806     -5.23719     12.33861        -0.000595      0.000015      0.000575
      9.36570      5.93838      5.46160         0.000556     -0.000269     -0.000557
      7.37762      2.28066     12.34222         0.000139     -0.000783     -0.000207
     -0.30128      5.45364      1.41552         0.000164      0.000624      0.000822
     -2.28055      1.81736      8.29896         0.000726     -0.000112     -0.000404
     -2.11830     12.95538      1.38753        -0.000619      0.000325     -0.000883
     -4.09644      9.29413      8.30264        -0.000411      0.000450      0.000535
      7.01953      5.44507      1.42661         0.000135     -0.001357     -0.000123
      5.04116      1.78815      8.30098        -0.000528     -0.001393     -0.000301
      5.23010     12.95524      1.41506         0.000631      0.001456      0.000164
      3.23072      9.33719      8.29367        -0.000337     -0.000022     -0.000499
      3.82717      5.39918      1.17083        -0.000235     -0.000665      0.000592
      1.84054      1.75579      8.05978         0.000759     -0.001003     -0.001350
      2.02805     12.90293      1.16584         0.002600     -0.003415      0.000869
      0.02771      9.30451      8.04807         0.000774      0.000850      0.000182
     11.15277      5.39088      1.17543        -0.000550     -0.001651     -0.004910
      9.18616      1.74487      8.06614         0.000674      0.000542     -0.001099
      9.34772     12.91432      1.16185         0.004111      0.002917      0.000645
      7.36366      9.24552      8.06446        -0.000411     -0.004485     -0.003472
     -0.27857     -1.50835      5.70661         0.000642      0.000692      0.000079
     -2.27851     -5.17140     12.56486         0.000582     -0.000083      0.000971
     -2.09010      6.00422      5.70102         0.000905     -0.000872      0.000221
     -4.07679      2.33395     12.57850         0.000318      0.000524     -0.000042
      7.11027     -1.53632      5.71561        -0.004768      0.000130     -0.004496
      5.04889     -5.18851     12.59250        -0.000953     -0.002590      0.002543
      5.22935      5.98649      5.71502        -0.002314     -0.000540      0.001841
      3.24932      2.34246     12.58200         0.000589     -0.000439     -0.000816
      3.77226      2.42323      1.05516         0.005415     -0.001567      0.007134
      1.74552     -1.24415      8.03626        -0.004241      0.000400      0.000596
      1.97191      9.92717      1.07007         0.000193     -0.000029      0.000645
     -0.01662      6.31168      7.95493         0.001097      0.000808     -0.000100
     11.10432      2.40451      1.07885        -0.007438     -0.001462     -0.003483
      9.18797     -1.24302      7.96698         0.000033      0.000405     -0.000168
      9.30111      9.92744      1.07528        -0.001947      0.004568      0.004992
      7.31911      6.26680      7.95694        -0.005786     -0.000792      0.005191
     -0.23585      1.47325      5.80762         0.001044     -0.000640     -0.000476
     -2.22328     -2.18877     12.67609         0.000842     -0.000591      0.001384
     -2.04843      8.98659      5.80382         0.000532     -0.000128      0.000245
     -4.02230      5.30778     12.67450         0.005525      0.001627      0.003193
      7.09560      1.44877      5.81707         0.000657      0.001017     -0.000572
      5.09595     -2.20098     12.68939         0.000439      0.004920     -0.003865
      5.28160      8.97388      5.80767         0.000317      0.000105     -0.000755
      3.29462      5.32593     12.67151        -0.004940     -0.000836     -0.001042
      3.61901     -0.19503      2.68699         0.001525      0.002042      0.009909
      1.60942     -3.85369      9.65420         0.003907      0.002316      0.003940
      1.82977      7.32111      2.74258        -0.001074      0.003811      0.003553
     -0.14743      3.69500      9.61877         0.000885     -0.000690     -0.000526
     10.95804     -0.20640      2.74322        -0.000365      0.000756     -0.000791
      8.98414     -3.85188      9.62887        -0.000577      0.000502     -0.000122
      9.15482      7.31633      2.74451        -0.000305     -0.000035     -0.000370
      7.17191      3.65606      9.62802        -0.000446     -0.000219     -0.000586
     -0.09104      4.08100      4.13622        -0.000456      0.000882      0.002453
     -2.07417      0.42324     11.00941        -0.001348     -0.001298     -0.001145
     -1.92551     11.58027      4.10736        -0.005577     -0.000552     -0.002174
     -3.88203      7.92110     11.01444         0.000051      0.000322      0.000417
      7.22903      4.06369      4.14657        -0.001402      0.002463     -0.001615
      5.24550      0.40966     11.02150         0.003103      0.000345      0.003494
      5.48268     11.57393      4.12402        -0.001453      0.000479     -0.000394
      3.44527      7.93776     11.00715        -0.003656     -0.002835      0.001790
     -1.79187     -1.98075      5.82730        -0.002104     -0.000992     -0.002421
     -3.80142     -5.62363     12.70716        -0.002244     -0.000795     -0.000106
     -3.61491      5.55594      5.83664        -0.000421     -0.000579      0.001054
     -5.60354      1.89481     12.71630        -0.000011     -0.000295      0.000151
      5.61287     -2.02948      5.88830         0.005674      0.001732     -0.001414
      3.52820     -5.65116     12.73149        -0.002721     -0.000404     -0.000709
      3.70157      5.54775      5.85450         0.002355      0.002078      0.000618
      1.72185      1.90352     12.72005         0.001021     -0.001535      0.000069
      5.35371      5.84226      1.04109         0.002295     -0.000418      0.000032
      3.37283      2.17373      7.92134         0.000681     -0.000115      0.000033
      3.55734     13.33581      1.04353        -0.000465      0.000146      0.000532
      1.55978      9.73275      7.92485        -0.000146      0.000625      0.000571
     12.67865      5.83703      1.03873         0.000483      0.001454      0.000130
     10.70356      2.21747      7.92042         0.000632      0.000360     -0.000111
     10.87172     13.35967      1.00901        -0.001474      0.000070     -0.000183
      8.88948      9.68332      7.91754        -0.000011      0.000615      0.000367
      3.88431      1.36984      2.28245        -0.000750      0.000399     -0.000100
      1.77250     -2.25818      9.30045        -0.000638     -0.000312      0.001004
      2.09983      8.88343      2.30732        -0.000364     -0.000491     -0.000174
      0.10624      5.26605      9.19606         0.000310     -0.002232      0.001414
     11.22225      1.36145      2.31991        -0.000433      0.000307      0.000491
      9.29137     -2.29205      9.20434         0.000458      0.000745     -0.000319
      9.41756      8.88240      2.31426        -0.000349      0.000249     -0.000320
      7.44906      5.21667      9.18939         0.000719     -0.000370     -0.001335
     -0.35911      2.51716      4.56936         0.000614     -0.001209     -0.000339
     -2.33467     -1.14321     11.43796        -0.001044      0.002653     -0.001607
     -2.19780     10.02763      4.56113         0.000876      0.000567     -0.002045
     -4.16184      6.36004     11.44632        -0.001415      0.001126     -0.000101
      6.97185      2.49824      4.58045         0.000822     -0.000489      0.000178
      4.97455     -1.15421     11.45251        -0.000532     -0.001429      0.000452
      5.18647     10.01587      4.56359        -0.001655      0.000435     -0.000846
      3.17836      6.36939     11.43037         0.000063      0.001111      0.000067
      5.04008      2.32803      0.11103         0.001483     -0.000795     -0.002670
      3.06133     -1.42732      7.16973         0.003739      0.000858     -0.008596
      3.23054      9.86047      0.10594         0.000149      0.000067     -0.001098
      1.24595      6.23262      6.99619         0.000607      0.000035      0.000203
     12.36359      2.31826      0.11668         0.001122     -0.000095     -0.001694
     10.44722     -1.33313      7.00644         0.001102     -0.000099     -0.000458
     10.56276      9.84023      0.11750         0.000411     -0.001323     -0.001424
      8.57623      6.19812      6.99160         0.001169     -0.000668     -0.002267
     -1.49558      1.55247      6.76782        -0.000715     -0.001001      0.000435
     -3.48061     -2.10519     13.64110         0.000255      0.001823      0.001527
     -3.30341      9.05323      6.77125         0.000592      0.000606      0.002143
     -5.28429      5.36694     13.63254        -0.000710      0.000148      0.000161
      5.82845      1.51911      6.77048         0.000099     -0.000131      0.001127
      3.84022     -2.11814     13.65554        -0.001050      0.000608      0.001145
      4.01404      9.06838      6.75853        -0.000035     -0.000454     -0.000053
      2.03338      5.40649     13.63082         0.001938     -0.000689     -0.001381
      4.85505     -1.07371      2.09896         0.002715     -0.001474     -0.000218
      2.85433     -4.66805      8.97993        -0.000715      0.000115      0.000090
      3.05297      6.44408      2.11664        -0.001221      0.002285      0.000720
      1.08444      2.83009      8.99065         0.000784     -0.000279      0.000185
     12.18733     -1.07482      2.11653         0.001145     -0.000267     -0.000455
     10.20315     -4.74820      9.02226        -0.000304      0.000511      0.001370
     10.38128      6.44004      2.12235        -0.000628      0.000105      0.000046
      8.40005      2.76938      9.02583        -0.000346     -0.000437     -0.001399
     -1.31855      4.96076      4.74960        -0.000730     -0.001128     -0.000159
     -3.30905      1.28299     11.63397        -0.000603      0.000354     -0.000817
     -3.09132     12.50060      4.75330         0.003343     -0.001410     -0.000999
     -5.10221      8.81484     11.62488         0.000026      0.000686     -0.000291
      5.99838      4.93526      4.76863         0.002418     -0.001179      0.000574
      4.01995      1.29023     11.63910        -0.000077     -0.000276     -0.001207
      4.29169     12.48860      4.74071        -0.001389     -0.000755     -0.001288
      2.22279      8.80871     11.64055         0.000315     -0.000036     -0.000628
      3.68316     -0.20039      4.29084         0.001572     -0.000610     -0.003899
      1.72639     -3.93378     11.24489         0.000125     -0.000351     -0.001686
      1.92021      7.27796      4.34010         0.001015      0.001489     -0.002092
     -0.05843      3.63793     11.21696         0.000603      0.000121      0.000173
     11.04370     -0.26119      4.34117        -0.000670      0.000027     -0.000059
      9.04846     -3.89705     11.22818        -0.000077      0.000853      0.000361
      9.24169      7.27300      4.34281        -0.000649     -0.000608      0.000007
      7.24416      3.61755     11.22701         0.000481     -0.000383      0.000556
     -0.17043      4.12123      2.53720        -0.000529     -0.000107     -0.001149
     -2.15621      0.47802      9.41185         0.000583     -0.000819      0.002794
     -2.01522     11.62430      2.51406         0.000481     -0.001612      0.000852
     -3.96300      7.95525      9.41531        -0.000853     -0.000232      0.000528
      7.13854      4.11100      2.54809         0.000184     -0.000304     -0.000137
      5.16691      0.45762      9.42330        -0.000537     -0.000413     -0.001221
      5.39043     11.61415      2.52479        -0.001413     -0.000006      0.000335
      3.35496      7.99776      9.41002        -0.000386      0.000134     -0.000759
      3.67007      3.88918      1.75104         0.000265      0.001382     -0.001040
      1.65256      0.25596      8.65930        -0.001232      0.000724      0.001399
      1.85689     11.39879      1.75709        -0.000386      0.000114      0.000480
     -0.13930      7.79096      8.62613         0.000230     -0.003616     -0.000346
     10.99964      3.88001      1.75775         0.000710      0.001914     -0.000152
      9.07576      0.23095      8.64777         0.000676     -0.000134     -0.001365
      9.19844     11.40549      1.74867         0.000611     -0.001439     -0.000180
      7.20733      7.73557      8.64774        -0.000258      0.000370     -0.001142
     -0.12742      0.00047      5.12438         0.000381     -0.001114      0.000579
     -2.12627     -3.65999     11.98430        -0.001764      0.001514      0.000797
     -1.93047      7.51537      5.12010        -0.000457     -0.000467      0.000838
     -3.90632      3.83843     11.98610         0.000580     -0.000322     -0.000183
      7.22206     -0.01973      5.13139        -0.001215      0.001286      0.000862
      5.19616     -3.67732     12.01318        -0.000086      0.000576      0.000802
      5.38571      7.49624      5.13296        -0.000038      0.000234      0.000369
      3.40678      3.85044     11.99380         0.000953     -0.000122      0.000093
      1.31397      4.54381      4.73400        -0.000317     -0.000349     -0.000244
     -0.66948      0.89400     11.60054         0.000902      0.000241      0.000513
     -0.48070     12.00251      4.67348         0.002908     -0.001243     -0.000313
     -2.47055      8.36699     11.61140        -0.000513      0.000222     -0.000769
      8.63891      4.53183      4.72889         0.001448     -0.000304      0.000533
      6.65483      0.87107     11.61110         0.000102     -0.001527     -0.000350
      6.89769     12.01757      4.71568        -0.000961      0.001022      0.000604
      4.85578      8.39470     11.59656         0.000753      0.000750      0.000162
      2.21496     -0.66980      2.10367        -0.004143     -0.004403     -0.003046
      0.21235     -4.34446      9.06210        -0.002211     -0.000417      0.000648
      0.41912      6.85991      2.15563        -0.000115      0.000726      0.000306
     -1.55377      3.22428      9.03127        -0.000648      0.000236     -0.001106
      9.55123     -0.67155      2.15100         0.000833     -0.001215     -0.000583
      7.57557     -4.29791      9.02509        -0.000025      0.000524      0.000193
      7.74474      6.85205      2.16070         0.000935      0.001520      0.000457
      5.76548      3.19753      9.03051         0.001191      0.000200      0.000128
      1.16413      1.77624      6.57737         0.000723     -0.000501      0.000191
     -0.82272     -1.88588     13.44782        -0.001523     -0.000899     -0.001140
     -0.65034      9.32119      6.56367         0.000010      0.000134      0.000265
     -2.62340      5.62281     13.44382        -0.002392     -0.000053     -0.001461
      8.48924      1.76621      6.59418         0.002710     -0.000080     -0.000440
      6.49760     -1.89199     13.45594         0.001834      0.000687      0.000771
      6.67515      9.27432      6.58900         0.000317      0.001390      0.000238
      4.68879      5.63812     13.44534         0.001204     -0.000853      0.000878
      2.37424      2.11881      0.28551        -0.002046      0.000524     -0.001358
      0.38834     -1.53445      7.19076        -0.002244     -0.000093      0.000589
      0.57346      9.61446      0.30100        -0.001281      0.000956     -0.001625
     -1.40882      5.98253      7.18057         0.000472     -0.000615      0.000309
      9.70467      2.09302      0.31206         0.000476      0.000287      0.000258
      7.80415     -1.54588      7.18648         0.002660      0.001336      0.005251
      7.90213      9.62278      0.30321         0.000282     -0.000208      0.000136
      5.91749      5.95854      7.19155         0.000166      0.000030      0.000737
      3.81912     -1.56977      5.48802        -0.003529      0.001450      0.006478
 -----------------------------------------------------------------------------------
    total drift:                                0.016450     -0.056738      0.001153


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2094.76698344 eV

  energy  without entropy=    -2094.76698344  energy(sigma->0) =    -2094.76698344

 d Force = 0.1094181E-03[ 0.357E-04, 0.183E-03]  d Energy = 0.1164550E-03-0.704E-05
 d Force = 0.6980986E-01[ 0.694E-01, 0.702E-01]  d Ewald  = 0.6980909E-01 0.772E-06


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


    POTLOK:  cpu time      2.9198: real time      2.9323


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




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


    WAVPRE:  cpu time      0.0200: real time      0.0635
    FEWALD:  cpu time      0.0131: real time      0.0136
    ORTHCH:  cpu time      0.6851: real time      0.6889
    POTLOK:  cpu time      2.9126: real time      2.9259
    EDDIAG:  cpu time     83.3994: real time     83.8762
    CHARGE:  cpu time      0.2634: real time      0.2651
 writing wavefunctions
     LOOP+:  cpu time   1805.4858: real time   1823.8155


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




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


    POTLOK:  cpu time      0.2289: real time      0.2310
    SETDIJ:  cpu time      2.6986: real time      2.7114
    TRIAL :  cpu time     88.0445: real time     88.5310
    CORREC:  cpu time     86.7359: real time     87.2403
    CHARGE:  cpu time      0.2453: real time      0.2464
    --------------------------------------------
      LOOP:  cpu time    177.9686: real time    178.9757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1536440E-04  (-0.1742917E-04)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062040 magnetization       2.2355168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.96587834
  -Hartree energ DENC   =    -27126.14664510
  -exchange      EXHF   =      4804.35139481
  -V(xc)+E(xc)   XCENC  =      1968.18930252
  PAW double counting   =    318967.63913114  -318090.34050332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27148810
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76696728 eV

  energy without entropy =    -2094.76696728  energy(sigma->0) =    -2094.76696728
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2290: real time      0.2301
    SETDIJ:  cpu time      2.7076: real time      2.7189
    TRIAL :  cpu time     86.1880: real time     86.6551
    CORREC:  cpu time     86.9471: real time     87.4334
    CHARGE:  cpu time      0.2612: real time      0.2626
    --------------------------------------------
      LOOP:  cpu time    176.3406: real time    177.3103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1743763E-04  (-0.3375709E-05)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062109 magnetization       2.2355173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.96587834
  -Hartree energ DENC   =    -27126.13270880
  -exchange      EXHF   =      4804.35088111
  -V(xc)+E(xc)   XCENC  =      1968.18905186
  PAW double counting   =    318967.17783741  -318089.87926842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.28461864
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76698472 eV

  energy without entropy =    -2094.76698472  energy(sigma->0) =    -2094.76698472
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2302: real time      0.2314
    SETDIJ:  cpu time      2.7000: real time      2.7112
    TRIAL :  cpu time     86.0639: real time     86.5250
    CORREC:  cpu time     86.8083: real time     87.3027
    CHARGE:  cpu time      0.2611: real time      0.2629
    --------------------------------------------
      LOOP:  cpu time    176.0646: real time    177.0462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3377256E-05  (-0.9643827E-06)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062124 magnetization       2.2355188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.96587834
  -Hartree energ DENC   =    -27126.13632184
  -exchange      EXHF   =      4804.35110933
  -V(xc)+E(xc)   XCENC  =      1968.18917639
  PAW double counting   =    318967.41766184  -318090.11906709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.28138748
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76698810 eV

  energy without entropy =    -2094.76698810  energy(sigma->0) =    -2094.76698810
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.2287: real time      0.2300
    SETDIJ:  cpu time      2.6982: real time      2.7094
    TRIAL :  cpu time     85.9721: real time     86.4548
    CORREC:  cpu time     86.7932: real time     87.2866
    EDDIAG:  cpu time     83.7228: real time     84.2072
    CHARGE:  cpu time      0.3037: real time      0.3051
    --------------------------------------------
      LOOP:  cpu time    259.7291: real time    261.2066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9664673E-06  (-0.3881053E-06)
 number of electron    1125.0000009 magnetization       2.9999995
 augmentation part      142.1062109 magnetization       2.2355197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2397.22037951
  Ewald energy   TEWEN  =    -42402.96587834
  -Hartree energ DENC   =    -27126.13934738
  -exchange      EXHF   =      4804.35113817
  -V(xc)+E(xc)   XCENC  =      1968.18922986
  PAW double counting   =    318967.58145178  -318090.28286798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10830.27848208
  atomic energy  EATOM  =     68217.55733958
  ---------------------------------------------------
  free energy    TOTEN  =     -2094.76698906 eV

  energy without entropy =    -2094.76698906  energy(sigma->0) =    -2094.76698906
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9163


 average (electrostatic) potential at core
  the test charge radii are     1.3383  1.0406  0.9892  0.7215  1.0103
  (the norm of the test charge is              1.0000)
       1  -5.2699       2  -5.1812       3  -5.1870       4  -5.2104       5  -5.2560
       6  -5.2297       7  -5.2126       8  -5.2385       9  -5.2632      10  -5.2155
      11  -5.2553      12  -5.2115      13  -5.2592      14  -5.0577      15  -5.2314
      16  -5.2451      17 -70.7430      18 -70.8072      19 -70.8061      20 -70.7787
      21 -70.8009      22 -70.8053      23 -70.7902      24 -70.8191      25 -70.7967
      26 -70.8251      27 -70.7824      28 -70.8068      29 -70.7896      30 -70.8231
      31 -70.8184      32 -82.0587      33 -82.0673      34 -82.0758      35 -82.0719
      36 -82.0609      37 -82.0417      38 -82.0486      39 -82.0343      40 -82.0657
      41 -82.0609      42 -82.0559      43 -82.0389      44 -81.8319      45 -82.0442
      46 -82.0589      47 -82.0470      48 -82.0187      49 -81.9746      50 -82.0396
      51 -82.0545      52 -82.0491      53 -81.9801      54 -82.0394      55 -82.0395
      56 -82.0471      57 -82.0550      58 -82.0777      59 -82.0419      60 -82.0248
      61 -82.0273      62 -82.0456      63 -82.0389      64 -81.7334      65 -81.6576
      66 -81.6982      67 -81.7165      68 -81.7063      69 -81.6911      70 -81.7106
      71 -81.6938      72 -81.7067      73 -81.6818      74 -81.8390      75 -81.7125
      76 -81.7122      77 -81.6876      78 -81.6764      79 -81.6962      80 -63.4580
      81 -63.4808      82 -63.4777      83 -63.4729      84 -63.1784      85 -63.4822
      86 -63.4844      87 -63.4685      88 -63.4890      89 -63.4786      90 -63.4954
      91 -63.4557      92 -63.4858      93 -63.4705      94 -63.4899      95 -63.4646
      96 -64.3250      97 -64.2652      98 -64.2996      99 -64.3093     100 -64.3090
     101 -64.2884     102 -64.3090     103 -64.3061     104 -64.3123     105 -64.2949
     106 -64.4080     107 -64.3088     108 -64.3005     109 -64.2823     110 -64.3072
     111 -64.3069     112 -63.3825     113 -63.4014     114 -63.3842     115 -63.3797
     116 -63.3987     117 -63.3717     118 -63.3786     119 -63.3925     120 -63.3920
     121 -63.3991     122 -63.4051     123 -63.3972     124 -63.3756     125 -63.3708
     126 -63.3820     127 -63.3878     128 -64.2525     129 -64.1858     130 -64.1997
     131 -64.2066     132 -64.1942     133 -64.1786     134 -64.2045     135 -64.1812
     136 -64.1944     137 -64.1787     138 -64.2992     139 -64.2066     140 -64.2041
     141 -64.1824     142 -64.1202     143 -64.1821     144 -63.4558     145 -63.1159
     146 -63.1522     147 -63.1706     148 -63.1682     149 -63.1513     150 -63.1707
     151 -63.1549     152 -63.1717     153 -63.1470     154 -63.2755     155 -63.1652
     156 -63.1670     157 -63.1419     158 -63.1704     159 -63.1532     160 -64.2138
     161 -64.2207     162 -64.2029     163 -64.1849     164 -64.2001     165 -64.1811
     166 -64.1881     167 -64.1907     168 -64.2220     169 -64.1987     170 -64.2108
     171 -64.1907     172 -64.1336     173 -64.1750     174 -64.1954     175 -64.1913
     176 -63.1593     177 -63.1420     178 -63.6802     179 -63.1648     180 -63.1631
     181 -63.1429     182 -63.1521     183 -63.1521     184 -63.2297     185 -63.1327
     186 -63.1583     187 -63.1586     188 -63.1588     189 -63.1397     190 -63.1575
     191 -63.1467     192 -64.2880     193 -64.2891     194 -64.2736     195 -64.2942
     196 -64.2729     197 -64.2623     198 -64.2755     199 -64.2736     200 -64.2846
     201 -64.3108     202 -64.2759     203 -64.2707     204 -64.2723     205 -64.1822
     206 -64.2698     207 -64.2764     208 -41.0284



 E-fermi :  -1.1157     XC(G=0):  -6.3598     alpha+bet : -9.1582

 Fermi energy:        -1.3991537219

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7416      1.00000
      2     -23.7194      1.00000
      3     -23.7024      1.00000
      4     -23.6930      1.00000
      5     -23.5886      1.00000
      6     -23.5806      1.00000
      7     -23.5631      1.00000
      8     -23.5504      1.00000
      9     -23.3422      1.00000
     10     -23.3109      1.00000
     11     -23.3024      1.00000
     12     -23.2792      1.00000
     13     -23.2745      1.00000
     14     -23.2616      1.00000
     15     -23.2422      1.00000
     16     -23.2245      1.00000
     17     -23.0519      1.00000
     18     -23.0183      1.00000
     19     -23.0159      1.00000
     20     -22.9903      1.00000
     21     -22.9873      1.00000
     22     -22.9856      1.00000
     23     -22.9703      1.00000
     24     -22.9646      1.00000
     25     -22.9580      1.00000
     26     -22.9543      1.00000
     27     -22.9387      1.00000
     28     -22.9207      1.00000
     29     -22.6086      1.00000
     30     -22.5689      1.00000
     31     -22.5640      1.00000
     32     -22.5321      1.00000
     33     -22.4345      1.00000
     34     -22.3679      1.00000
     35     -22.3611      1.00000
     36     -22.3452      1.00000
     37     -22.3336      1.00000
     38     -22.3195      1.00000
     39     -22.3146      1.00000
     40     -22.3106      1.00000
     41     -22.2994      1.00000
     42     -22.2909      1.00000
     43     -22.2713      1.00000
     44     -22.2577      1.00000
     45     -21.8866      1.00000
     46     -21.8624      1.00000
     47     -21.8541      1.00000
     48     -21.8427      1.00000
     49     -21.8384      1.00000
     50     -21.8334      1.00000
     51     -21.8319      1.00000
     52     -21.8308      1.00000
     53     -21.8292      1.00000
     54     -21.8273      1.00000
     55     -21.8238      1.00000
     56     -21.8231      1.00000
     57     -21.8207      1.00000
     58     -21.8201      1.00000
     59     -21.8155      1.00000
     60     -21.8143      1.00000
     61     -21.8117      1.00000
     62     -21.8003      1.00000
     63     -21.7935      1.00000
     64     -21.7847      1.00000
     65     -21.7262      1.00000
     66     -21.5418      1.00000
     67     -21.5108      1.00000
     68     -21.4923      1.00000
     69     -21.4871      1.00000
     70     -21.4761      1.00000
     71     -21.4205      1.00000
     72     -21.4051      1.00000
     73     -21.3992      1.00000
     74     -21.3793      1.00000
     75     -21.3780      1.00000
     76     -21.3623      1.00000
     77     -21.3574      1.00000
     78     -21.3536      1.00000
     79     -21.3465      1.00000
     80     -21.2621      1.00000
     81     -21.2520      1.00000
     82     -21.1831      1.00000
     83     -21.1434      1.00000
     84     -21.1242      1.00000
     85     -21.1192      1.00000
     86     -21.1054      1.00000
     87     -21.0873      1.00000
     88     -21.0861      1.00000
     89     -21.0647      1.00000
     90     -21.0602      1.00000
     91     -21.0509      1.00000
     92     -21.0475      1.00000
     93     -21.0208      1.00000
     94     -21.0105      1.00000
     95     -21.0078      1.00000
     96     -20.9970      1.00000
     97     -20.9920      1.00000
     98     -20.9882      1.00000
     99     -20.9774      1.00000
    100     -20.9687      1.00000
    101     -20.9672      1.00000
    102     -20.9567      1.00000
    103     -20.9524      1.00000
    104     -20.9501      1.00000
    105     -20.9479      1.00000
    106     -20.9462      1.00000
    107     -20.9409      1.00000
    108     -20.9255      1.00000
    109     -20.9145      1.00000
    110     -20.9070      1.00000
    111     -20.9019      1.00000
    112     -20.8477      1.00000
    113     -20.7690      1.00000
    114     -20.7641      1.00000
    115     -20.7567      1.00000
    116     -20.7518      1.00000
    117     -20.7466      1.00000
    118     -20.7413      1.00000
    119     -20.7387      1.00000
    120     -20.7341      1.00000
    121     -20.7113      1.00000
    122     -20.5867      1.00000
    123     -20.5832      1.00000
    124     -20.5805      1.00000
    125     -20.5792      1.00000
    126     -20.5746      1.00000
    127     -20.5701      1.00000
    128     -20.5667      1.00000
    129     -13.5484      1.00000
    130     -13.5398      1.00000
    131     -13.5391      1.00000
    132     -13.5351      1.00000
    133     -13.5301      1.00000
    134     -13.5282      1.00000
    135     -13.5216      1.00000
    136     -13.5178      1.00000
    137     -13.5137      1.00000
    138     -13.5129      1.00000
    139     -13.5122      1.00000
    140     -13.5100      1.00000
    141     -13.5071      1.00000
    142     -13.5065      1.00000
    143     -13.4972      1.00000
    144     -13.4955      1.00000
    145     -13.4951      1.00000
    146     -13.4949      1.00000
    147     -13.4884      1.00000
    148     -13.4873      1.00000
    149     -13.4861      1.00000
    150     -13.4806      1.00000
    151     -13.4750      1.00000
    152     -13.4738      1.00000
    153     -13.4679      1.00000
    154     -13.4663      1.00000
    155     -13.4654      1.00000
    156     -13.4644      1.00000
    157     -13.4635      1.00000
    158     -13.4616      1.00000
    159     -13.4614      1.00000
    160     -13.4595      1.00000
    161     -13.4583      1.00000
    162     -13.4477      1.00000
    163     -13.4429      1.00000
    164     -13.4399      1.00000
    165     -13.4377      1.00000
    166     -13.4355      1.00000
    167     -13.4322      1.00000
    168     -13.4211      1.00000
    169     -13.4184      1.00000
    170     -13.4145      1.00000
    171     -13.4124      1.00000
    172     -13.3913      1.00000
    173     -13.3909      1.00000
    174     -13.3428      1.00000
    175     -13.3161      1.00000
    176     -13.2714      1.00000
    177     -11.5526      1.00000
    178     -11.4430      1.00000
    179     -11.3748      1.00000
    180     -11.3374      1.00000
    181     -10.9548      1.00000
    182     -10.9482      1.00000
    183     -10.8296      1.00000
    184     -10.8233      1.00000
    185     -10.7871      1.00000
    186     -10.7267      1.00000
    187     -10.7137      1.00000
    188     -10.6756      1.00000
    189     -10.6641      1.00000
    190     -10.5993      1.00000
    191     -10.5583      1.00000
    192     -10.4988      1.00000
    193     -10.1667      1.00000
    194     -10.1338      1.00000
    195     -10.0847      1.00000
    196     -10.0657      1.00000
    197     -10.0387      1.00000
    198      -9.9971      1.00000
    199      -9.9453      1.00000
    200      -9.9140      1.00000
    201      -9.8453      1.00000
    202      -9.8235      1.00000
    203      -9.7861      1.00000
    204      -9.7754      1.00000
    205      -9.2282      1.00000
    206      -9.0681      1.00000
    207      -8.9470      1.00000
    208      -8.9179      1.00000
    209      -8.9096      1.00000
    210      -8.8919      1.00000
    211      -8.8620      1.00000
    212      -8.8567      1.00000
    213      -8.8414      1.00000
    214      -8.7973      1.00000
    215      -8.7600      1.00000
    216      -8.6680      1.00000
    217      -8.6174      1.00000
    218      -8.4639      1.00000
    219      -8.4157      1.00000
    220      -8.3907      1.00000
    221      -8.2405      1.00000
    222      -8.1929      1.00000
    223      -8.1009      1.00000
    224      -8.0707      1.00000
    225      -8.0198      1.00000
    226      -7.9895      1.00000
    227      -7.9858      1.00000
    228      -7.9730      1.00000
    229      -7.9648      1.00000
    230      -7.9553      1.00000
    231      -7.9489      1.00000
    232      -7.9349      1.00000
    233      -7.9022      1.00000
    234      -7.8779      1.00000
    235      -7.8615      1.00000
    236      -7.8510      1.00000
    237      -7.8431      1.00000
    238      -7.8211      1.00000
    239      -7.7959      1.00000
    240      -7.7789      1.00000
    241      -7.7415      1.00000
    242      -7.7223      1.00000
    243      -7.7106      1.00000
    244      -7.6778      1.00000
    245      -7.6263      1.00000
    246      -7.5887      1.00000
    247      -7.5758      1.00000
    248      -7.5430      1.00000
    249      -7.5322      1.00000
    250      -7.5026      1.00000
    251      -7.4912      1.00000
    252      -7.4476      1.00000
    253      -7.4388      1.00000
    254      -7.3967      1.00000
    255      -7.3924      1.00000
    256      -7.3659      1.00000
    257      -7.3551      1.00000
    258      -7.3099      1.00000
    259      -7.0863      1.00000
    260      -6.8622      1.00000
    261      -6.8291      1.00000
    262      -6.8193      1.00000
    263      -6.8078      1.00000
    264      -6.7937      1.00000
    265      -6.7793      1.00000
    266      -6.7704      1.00000
    267      -6.7568      1.00000
    268      -6.7525      1.00000
    269      -6.7455      1.00000
    270      -6.7352      1.00000
    271      -6.6764      1.00000
    272      -6.6586      1.00000
    273      -6.6252      1.00000
    274      -6.6081      1.00000
    275      -6.5943      1.00000
    276      -6.5923      1.00000
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    279      -6.5091      1.00000
    280      -6.4521      1.00000
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    282      -6.4346      1.00000
    283      -6.4218      1.00000
    284      -6.4133      1.00000
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    286      -6.3794      1.00000
    287      -6.3705      1.00000
    288      -6.3231      1.00000
    289      -6.3064      1.00000
    290      -6.2910      1.00000
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    292      -6.2589      1.00000
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    295      -6.1922      1.00000
    296      -6.1712      1.00000
    297      -6.1660      1.00000
    298      -6.1449      1.00000
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    300      -6.1160      1.00000
    301      -6.1016      1.00000
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    305      -5.9979      1.00000
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    699      11.1296      0.00000
    700      11.1619      0.00000
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    724      11.6275      0.00000
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    728      11.6857      0.00000
    729      11.7508      0.00000
    730      11.7709      0.00000
    731      11.8051      0.00000
    732      11.8253      0.00000
    733      11.8504      0.00000
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    735      11.8718      0.00000
    736      11.8891      0.00000
    737      11.8978      0.00000
    738      11.9130      0.00000
    739      11.9269      0.00000
    740      11.9480      0.00000
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    744      11.9913      0.00000
    745      12.0332      0.00000
    746      12.0452      0.00000
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    750      12.1108      0.00000
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    765      12.4625      0.00000
    766      12.5042      0.00000
    767      12.5983      0.00000
    768      12.6292      0.00000
 Fermi energy:        -1.1156853975

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7407      1.00000
      2     -23.7181      1.00000
      3     -23.7021      1.00000
      4     -23.6923      1.00000
      5     -23.5886      1.00000
      6     -23.5784      1.00000
      7     -23.5631      1.00000
      8     -23.5491      1.00000
      9     -23.3434      1.00000
     10     -23.3117      1.00000
     11     -23.3015      1.00000
     12     -23.2777      1.00000
     13     -23.2734      1.00000
     14     -23.2591      1.00000
     15     -23.2411      1.00000
     16     -23.2237      1.00000
     17     -23.0513      1.00000
     18     -23.0182      1.00000
     19     -23.0144      1.00000
     20     -22.9902      1.00000
     21     -22.9873      1.00000
     22     -22.9855      1.00000
     23     -22.9701      1.00000
     24     -22.9645      1.00000
     25     -22.9545      1.00000
     26     -22.9527      1.00000
     27     -22.9386      1.00000
     28     -22.9178      1.00000
     29     -22.6086      1.00000
     30     -22.5691      1.00000
     31     -22.5623      1.00000
     32     -22.5318      1.00000
     33     -22.4334      1.00000
     34     -22.3678      1.00000
     35     -22.3610      1.00000
     36     -22.3429      1.00000
     37     -22.3335      1.00000
     38     -22.3191      1.00000
     39     -22.3135      1.00000
     40     -22.3081      1.00000
     41     -22.2989      1.00000
     42     -22.2903      1.00000
     43     -22.2711      1.00000
     44     -22.2560      1.00000
     45     -21.8886      1.00000
     46     -21.8626      1.00000
     47     -21.8529      1.00000
     48     -21.8427      1.00000
     49     -21.8384      1.00000
     50     -21.8334      1.00000
     51     -21.8310      1.00000
     52     -21.8304      1.00000
     53     -21.8292      1.00000
     54     -21.8272      1.00000
     55     -21.8237      1.00000
     56     -21.8230      1.00000
     57     -21.8207      1.00000
     58     -21.8194      1.00000
     59     -21.8155      1.00000
     60     -21.8142      1.00000
     61     -21.8115      1.00000
     62     -21.8003      1.00000
     63     -21.7932      1.00000
     64     -21.7836      1.00000
     65     -21.7244      1.00000
     66     -21.5397      1.00000
     67     -21.5112      1.00000
     68     -21.4923      1.00000
     69     -21.4866      1.00000
     70     -21.4764      1.00000
     71     -21.4201      1.00000
     72     -21.4053      1.00000
     73     -21.3996      1.00000
     74     -21.3788      1.00000
     75     -21.3785      1.00000
     76     -21.3621      1.00000
     77     -21.3573      1.00000
     78     -21.3535      1.00000
     79     -21.3464      1.00000
     80     -21.2698      1.00000
     81     -21.2502      1.00000
     82     -21.1888      1.00000
     83     -21.1398      1.00000
     84     -21.1185      1.00000
     85     -21.1162      1.00000
     86     -21.0918      1.00000
     87     -21.0832      1.00000
     88     -21.0690      1.00000
     89     -21.0641      1.00000
     90     -21.0509      1.00000
     91     -21.0411      1.00000
     92     -21.0209      1.00000
     93     -21.0133      1.00000
     94     -21.0049      1.00000
     95     -21.0016      1.00000
     96     -20.9943      1.00000
     97     -20.9902      1.00000
     98     -20.9846      1.00000
     99     -20.9740      1.00000
    100     -20.9681      1.00000
    101     -20.9614      1.00000
    102     -20.9560      1.00000
    103     -20.9500      1.00000
    104     -20.9479      1.00000
    105     -20.9461      1.00000
    106     -20.9412      1.00000
    107     -20.9256      1.00000
    108     -20.9133      1.00000
    109     -20.9068      1.00000
    110     -20.9025      1.00000
    111     -20.9017      1.00000
    112     -20.7730      1.00000
    113     -20.7646      1.00000
    114     -20.7575      1.00000
    115     -20.7524      1.00000
    116     -20.7479      1.00000
    117     -20.7461      1.00000
    118     -20.7386      1.00000
    119     -20.7354      1.00000
    120     -20.6500      1.00000
    121     -20.6035      1.00000
    122     -20.5867      1.00000
    123     -20.5831      1.00000
    124     -20.5805      1.00000
    125     -20.5791      1.00000
    126     -20.5746      1.00000
    127     -20.5700      1.00000
    128     -20.5665      1.00000
    129     -13.5481      1.00000
    130     -13.5398      1.00000
    131     -13.5390      1.00000
    132     -13.5351      1.00000
    133     -13.5301      1.00000
    134     -13.5282      1.00000
    135     -13.5215      1.00000
    136     -13.5178      1.00000
    137     -13.5137      1.00000
    138     -13.5129      1.00000
    139     -13.5122      1.00000
    140     -13.5100      1.00000
    141     -13.5071      1.00000
    142     -13.5065      1.00000
    143     -13.4972      1.00000
    144     -13.4955      1.00000
    145     -13.4951      1.00000
    146     -13.4948      1.00000
    147     -13.4884      1.00000
    148     -13.4873      1.00000
    149     -13.4861      1.00000
    150     -13.4806      1.00000
    151     -13.4750      1.00000
    152     -13.4731      1.00000
    153     -13.4679      1.00000
    154     -13.4663      1.00000
    155     -13.4654      1.00000
    156     -13.4647      1.00000
    157     -13.4635      1.00000
    158     -13.4616      1.00000
    159     -13.4614      1.00000
    160     -13.4595      1.00000
    161     -13.4583      1.00000
    162     -13.4476      1.00000
    163     -13.4432      1.00000
    164     -13.4399      1.00000
    165     -13.4376      1.00000
    166     -13.4355      1.00000
    167     -13.4322      1.00000
    168     -13.4211      1.00000
    169     -13.4184      1.00000
    170     -13.4145      1.00000
    171     -13.4124      1.00000
    172     -13.3920      1.00000
    173     -13.3911      1.00000
    174     -13.3426      1.00000
    175     -13.3156      1.00000
    176     -13.2710      1.00000
    177     -11.5508      1.00000
    178     -11.4400      1.00000
    179     -11.3708      1.00000
    180     -11.3330      1.00000
    181     -10.9535      1.00000
    182     -10.9440      1.00000
    183     -10.8236      1.00000
    184     -10.8202      1.00000
    185     -10.7839      1.00000
    186     -10.7204      1.00000
    187     -10.7095      1.00000
    188     -10.6731      1.00000
    189     -10.6599      1.00000
    190     -10.5939      1.00000
    191     -10.5526      1.00000
    192     -10.4922      1.00000
    193     -10.1563      1.00000
    194     -10.1297      1.00000
    195     -10.0817      1.00000
    196     -10.0591      1.00000
    197     -10.0360      1.00000
    198      -9.9943      1.00000
    199      -9.9418      1.00000
    200      -9.9050      1.00000
    201      -9.8374      1.00000
    202      -9.8148      1.00000
    203      -9.7769      1.00000
    204      -9.7695      1.00000
    205      -9.2247      1.00000
    206      -9.0553      1.00000
    207      -8.9270      1.00000
    208      -8.9153      1.00000
    209      -8.9030      1.00000
    210      -8.8627      1.00000
    211      -8.8582      1.00000
    212      -8.8503      1.00000
    213      -8.8379      1.00000
    214      -8.7881      1.00000
    215      -8.7542      1.00000
    216      -8.6459      1.00000
    217      -8.6042      1.00000
    218      -8.4461      1.00000
    219      -8.4087      1.00000
    220      -8.3801      1.00000
    221      -8.2183      1.00000
    222      -8.1722      1.00000
    223      -8.0746      1.00000
    224      -8.0225      1.00000
    225      -7.9963      1.00000
    226      -7.9836      1.00000
    227      -7.9769      1.00000
    228      -7.9635      1.00000
    229      -7.9514      1.00000
    230      -7.9464      1.00000
    231      -7.9340      1.00000
    232      -7.9013      1.00000
    233      -7.8610      1.00000
    234      -7.8462      1.00000
    235      -7.8443      1.00000
    236      -7.8208      1.00000
    237      -7.7977      1.00000
    238      -7.7786      1.00000
    239      -7.7458      1.00000
    240      -7.7178      1.00000
    241      -7.7086      1.00000
    242      -7.7025      1.00000
    243      -7.6395      1.00000
    244      -7.5822      1.00000
    245      -7.5659      1.00000
    246      -7.5407      1.00000
    247      -7.5311      1.00000
    248      -7.5045      1.00000
    249      -7.4825      1.00000
    250      -7.4399      1.00000
    251      -7.4207      1.00000
    252      -7.3960      1.00000
    253      -7.3871      1.00000
    254      -7.3589      1.00000
    255      -7.3254      1.00000
    256      -6.9926      1.00000
    257      -6.8381      1.00000
    258      -6.8220      1.00000
    259      -6.8088      1.00000
    260      -6.7971      1.00000
    261      -6.7946      1.00000
    262      -6.7761      1.00000
    263      -6.7726      1.00000
    264      -6.7567      1.00000
    265      -6.7479      1.00000
    266      -6.7423      1.00000
    267      -6.7228      1.00000
    268      -6.6691      1.00000
    269      -6.6538      1.00000
    270      -6.6246      1.00000
    271      -6.6106      1.00000
    272      -6.5959      1.00000
    273      -6.5885      1.00000
    274      -6.5848      1.00000
    275      -6.5404      1.00000
    276      -6.5043      1.00000
    277      -6.4546      1.00000
    278      -6.4392      1.00000
    279      -6.4362      1.00000
    280      -6.4232      1.00000
    281      -6.4180      1.00000
    282      -6.4127      1.00000
    283      -6.3853      1.00000
    284      -6.3662      1.00000
    285      -6.3516      1.00000
    286      -6.3146      1.00000
    287      -6.3019      1.00000
    288      -6.2872      1.00000
    289      -6.2621      1.00000
    290      -6.2599      1.00000
    291      -6.2498      1.00000
    292      -6.2275      1.00000
    293      -6.1981      1.00000
    294      -6.1721      1.00000
    295      -6.1664      1.00000
    296      -6.1589      1.00000
    297      -6.1355      1.00000
    298      -6.1144      1.00000
    299      -6.1001      1.00000
    300      -6.0922      1.00000
    301      -6.0618      1.00000
    302      -6.0501      1.00000
    303      -6.0104      1.00000
    304      -5.9545      1.00000
    305      -5.8851      1.00000
    306      -5.8716      1.00000
    307      -5.8487      1.00000
    308      -5.7828      1.00000
    309      -5.7789      1.00000
    310      -5.7561      1.00000
    311      -5.7464      1.00000
    312      -5.7198      1.00000
    313      -5.5948      1.00000
    314      -5.5540      1.00000
    315      -5.4844      1.00000
    316      -5.4517      1.00000
    317      -5.4151      1.00000
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    768      12.5591      0.00000


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


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

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

 pseudopotential strength for first ion, spin component:           1
-14.287  -0.001  -0.015 -13.317  -0.001  -0.013   0.001  -0.001
 -0.001 -14.306  -0.004  -0.001 -13.335  -0.003  -0.001   0.002
 -0.015  -0.004 -14.315  -0.013  -0.003 -13.342   0.001  -0.001
-13.317  -0.001  -0.013 -12.411  -0.000  -0.012   0.001  -0.001
 -0.001 -13.335  -0.003  -0.000 -12.427  -0.003  -0.001   0.002
 -0.013  -0.003 -13.342  -0.012  -0.003 -12.434   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.001   0.002  -0.001  -0.001   0.002  -0.001  -3.606  13.708
 -0.003   0.000  -0.000  -0.002   0.000  -0.000   0.003  -0.007
  0.003  -0.003   0.000   0.003  -0.002   0.000   0.000  -0.001
  0.000   0.004   0.002   0.000   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.005   0.001  -0.002
  0.003   0.001  -0.003   0.003   0.001  -0.003   0.003  -0.007
 pseudopotential strength for first ion, spin component:           2
-14.286  -0.001  -0.015 -13.316  -0.000  -0.013   0.001  -0.001
 -0.001 -14.306  -0.004  -0.000 -13.334  -0.003  -0.001   0.002
 -0.015  -0.004 -14.314  -0.013  -0.003 -13.342   0.001  -0.001
-13.316  -0.000  -0.013 -12.411  -0.000  -0.012   0.001  -0.001
 -0.000 -13.334  -0.003  -0.000 -12.427  -0.003  -0.001   0.002
 -0.013  -0.003 -13.342  -0.012  -0.003 -12.434   0.001  -0.001
  0.001  -0.001   0.001   0.001  -0.001   0.001   0.964  -3.606
 -0.001   0.002  -0.001  -0.001   0.002  -0.001  -3.606  13.708
 -0.003   0.000  -0.000  -0.002   0.000  -0.000   0.003  -0.007
  0.003  -0.003   0.000   0.003  -0.002   0.000   0.000  -0.001
  0.000   0.004   0.002   0.000   0.004   0.002   0.001  -0.002
  0.000  -0.002   0.005   0.000  -0.002   0.005   0.001  -0.002
  0.003   0.001  -0.003   0.003   0.001  -0.003   0.003  -0.007
 total augmentation occupancy for first ion, spin component:           1
  2.785   0.073  -0.143  -0.791  -0.076   0.130   0.023  -0.000   0.011   0.000   0.017  -0.004  -0.011
  0.073   2.609  -0.017  -0.076  -0.632   0.013  -0.057   0.001  -0.004   0.029  -0.014  -0.001  -0.011
 -0.143  -0.017   2.486   0.130   0.013  -0.516   0.035  -0.001  -0.013  -0.004  -0.012  -0.025   0.008
 -0.791  -0.076   0.130   0.806   0.079  -0.116  -0.026  -0.001  -0.009  -0.002  -0.016   0.003   0.008
 -0.076  -0.632   0.013   0.079   0.666  -0.009   0.063   0.003   0.004  -0.026   0.011   0.001   0.009
  0.130   0.013  -0.516  -0.116  -0.009   0.558  -0.039  -0.002   0.012   0.003   0.009   0.020  -0.006
  0.023  -0.057   0.035  -0.026   0.063  -0.039   0.233   0.012  -0.009   0.007  -0.001  -0.001  -0.010
 -0.000   0.001  -0.001  -0.001   0.003  -0.002   0.012   0.001  -0.000   0.000  -0.000  -0.000  -0.001
  0.011  -0.004  -0.013  -0.009   0.004   0.012  -0.009  -0.000   0.007   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.004  -0.002  -0.026   0.003   0.007   0.000   0.000   0.006  -0.000  -0.001  -0.004
  0.017  -0.014  -0.012  -0.016   0.011   0.009  -0.001  -0.000   0.001  -0.000   0.011  -0.001   0.002
 -0.004  -0.001  -0.025   0.003   0.001   0.020  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.011  -0.011   0.008   0.008   0.009  -0.006  -0.010  -0.001  -0.001  -0.004   0.002  -0.000   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.005   0.002   0.000  -0.005  -0.002  -0.000   0.002   0.000   0.000   0.001  -0.000   0.000  -0.001
  0.002   0.001   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.005  -0.002  -0.000   0.005   0.002   0.000  -0.002  -0.000  -0.000  -0.001   0.000  -0.000   0.001
 -0.002  -0.001  -0.000   0.002   0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002   0.001   0.000  -0.002  -0.001  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.032   0.031   6.095
    2        0.034   6.037   0.033   6.105
    3        0.033   6.034   0.032   6.099
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.097
    6        0.033   6.034   0.031   6.098
    7        0.034   6.037   0.033   6.104
    8        0.033   6.034   0.031   6.098
    9        0.033   6.033   0.031   6.096
   10        0.033   6.034   0.032   6.099
   11        0.033   6.034   0.032   6.099
   12        0.034   6.036   0.032   6.102
   13        0.033   6.032   0.031   6.096
   14        0.036   6.041   0.035   6.111
   15        0.033   6.035   0.032   6.100
   16        0.033   6.033   0.031   6.098
   17        0.426   0.473   0.000   0.899
   18        0.423   0.468   0.000   0.891
   19        0.423   0.468   0.000   0.891
   20        0.425   0.470   0.000   0.895
   21        0.424   0.469   0.000   0.893
   22        0.424   0.469   0.000   0.893
   23        0.424   0.469   0.000   0.893
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.425   0.471   0.000   0.896
   27        0.425   0.470   0.000   0.895
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.465   0.000   0.887
   32        0.664   1.027   0.000   1.691
   33        0.664   1.025   0.000   1.689
   34        0.664   1.026   0.000   1.690
   35        0.662   1.020   0.000   1.682
   36        0.664   1.025   0.000   1.688
   37        0.664   1.026   0.000   1.690
   38        0.664   1.027   0.000   1.691
   39        0.665   1.027   0.000   1.692
   40        0.665   1.030   0.000   1.695
   41        0.664   1.025   0.000   1.689
   42        0.664   1.025   0.000   1.689
   43        0.665   1.027   0.000   1.691
   44        0.668   1.034   0.000   1.703
   45        0.664   1.026   0.000   1.690
   46        0.664   1.025   0.000   1.689
   47        0.664   1.025   0.000   1.689
   48        0.668   1.033   0.000   1.701
   49        0.670   1.033   0.000   1.703
   50        0.666   1.027   0.000   1.693
   51        0.665   1.024   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.027   0.000   1.692
   55        0.666   1.028   0.000   1.694
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.691
   58        0.666   1.026   0.000   1.692
   59        0.666   1.028   0.000   1.695
   60        0.665   1.026   0.000   1.692
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.027   0.000   1.693
   64        0.670   1.032   0.000   1.703
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.692
   68        0.667   1.026   0.000   1.693
   69        0.667   1.026   0.000   1.693
   70        0.667   1.026   0.000   1.693
   71        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.027   0.000   1.695
   74        0.670   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.692
   77        0.667   1.026   0.000   1.693
   78        0.668   1.028   0.000   1.696
   79        0.667   1.026   0.000   1.693
   80        1.558   3.702   0.000   5.260
   81        1.557   3.698   0.000   5.254
   82        1.557   3.698   0.000   5.254
   83        1.557   3.698   0.000   5.255
   84        1.561   3.645   0.000   5.206
   85        1.557   3.698   0.000   5.255
   86        1.557   3.697   0.000   5.254
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.255
   89        1.557   3.698   0.000   5.255
   90        1.556   3.698   0.000   5.254
   91        1.556   3.697   0.000   5.253
   92        1.556   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.699   0.000   5.256
   96        1.559   3.735   0.000   5.293
   97        1.559   3.733   0.000   5.292
   98        1.557   3.730   0.000   5.288
   99        1.557   3.728   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.729   0.000   5.286
  103        1.557   3.730   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.288
  106        1.557   3.729   0.000   5.286
  107        1.557   3.731   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.729   0.000   5.286
  110        1.557   3.729   0.000   5.286
  111        1.557   3.729   0.000   5.286
  112        1.558   3.706   0.000   5.264
  113        1.563   3.648   0.000   5.211
  114        1.557   3.702   0.000   5.259
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.703   0.000   5.261
  118        1.558   3.703   0.000   5.261
  119        1.557   3.703   0.000   5.260
  120        1.558   3.703   0.000   5.261
  121        1.557   3.702   0.000   5.259
  122        1.557   3.703   0.000   5.261
  123        1.558   3.705   0.000   5.263
  124        1.557   3.701   0.000   5.259
  125        1.557   3.703   0.000   5.261
  126        1.557   3.701   0.000   5.258
  127        1.558   3.703   0.000   5.260
  128        1.556   3.748   0.000   5.303
  129        1.555   3.743   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.754   0.000   5.310
  139        1.555   3.746   0.000   5.302
  140        1.556   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.302
  142        1.556   3.751   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.565   3.631   0.000   5.196
  145        1.560   3.693   0.000   5.253
  146        1.559   3.687   0.000   5.246
  147        1.559   3.687   0.000   5.246
  148        1.559   3.687   0.000   5.246
  149        1.559   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.247
  151        1.559   3.687   0.000   5.246
  152        1.559   3.687   0.000   5.246
  153        1.559   3.687   0.000   5.246
  154        1.560   3.688   0.000   5.248
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.688   0.000   5.247
  158        1.559   3.686   0.000   5.245
  159        1.559   3.686   0.000   5.245
  160        1.562   3.726   0.000   5.287
  161        1.561   3.724   0.000   5.285
  162        1.561   3.724   0.000   5.286
  163        1.560   3.722   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.725   0.000   5.286
  167        1.561   3.725   0.000   5.286
  168        1.561   3.726   0.000   5.287
  169        1.561   3.724   0.000   5.285
  170        1.561   3.724   0.000   5.286
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.725   0.000   5.286
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.695   0.000   5.254
  178        1.566   3.620   0.000   5.186
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.254
  181        1.559   3.694   0.000   5.254
  182        1.560   3.693   0.000   5.253
  183        1.560   3.694   0.000   5.254
  184        1.560   3.695   0.000   5.255
  185        1.560   3.697   0.000   5.257
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.254
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.560   3.694   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.560   3.733   0.000   5.293
  193        1.559   3.733   0.000   5.292
  194        1.559   3.731   0.000   5.291
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.735   0.000   5.295
  200        1.560   3.735   0.000   5.294
  201        1.559   3.736   0.000   5.295
  202        1.559   3.733   0.000   5.293
  203        1.559   3.733   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.740   0.000   5.301
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.293
  208        0.441   0.663   5.906   7.010
--------------------------------------------------
tot        238.792 628.801   6.416 874.009



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.001
    4       -0.000   0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.003   0.004   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.003   0.005   0.000   0.009
   50        0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.001   0.002   0.000   0.003
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.003   0.005   0.000   0.008
   75        0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.008   0.032   0.000   0.039
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.001   0.000  -0.001
   97        0.000   0.002   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000  -0.004   0.000  -0.004
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.008   0.080   0.000   0.088
  114        0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.001   0.000   0.001
  143        0.000  -0.000   0.000  -0.000
  144        0.001   0.049   0.000   0.051
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.002   0.000   0.002
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.001   0.000   0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.001   0.000  -0.001
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.001  -0.056   0.000  -0.054
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000  -0.000
  184        0.000   0.002   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000  -0.000
  205        0.000   0.001   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.012   0.037   2.696   2.744
--------------------------------------------------
tot          0.041   0.163   2.696   2.900

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    153.8183: real time    154.6842
    FORNL :  cpu time      0.6430: real time      0.6463
    STRESS:  cpu time      2.1208: real time      2.1316
    FORCOR:  cpu time      0.1965: real time      0.1975
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2397.22038  2397.22038  2397.22038
  Ewald  -14547.75756-13352.73032-14503.13903   334.32533  -233.97624   903.00685
  Hartree  8688.96521  9746.03901  8691.13564   209.31541  -184.32793   711.00397
  E(xc)   -3262.52384 -3258.56509 -3261.31649    -0.93197    -0.19322     0.08966
  Local   -9984.50914-12213.57403-10005.30904  -538.88306   423.59745 -1611.60866
  n-local  -529.97581  -584.22381  -551.18092    12.18131     0.91701    -2.37118
  augment   651.05400   657.30189   651.26533    -5.48269     0.88905     0.05246
  Kinetic 19631.27716 19642.57686 19631.78318    -9.49894     5.78708    -0.81969
  Fock    -3087.83623 -3083.16141 -3084.86127     2.62190    -2.27652     0.12332
  -------------------------------------------------------------------------------------
  Total     -44.08582   -49.11650   -34.40222     3.64730    10.41667    -0.52328
  in kB     -23.30556   -25.96498   -18.18642     1.92811     5.50668    -0.27663
  external pressure =      -22.49 kB  Pullay stress =        0.00 kB


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.374E+01 -.202E+02 0.274E+02   -.406E+01 0.200E+02 -.270E+02   0.240E+00 0.165E+00 -.355E+00
   0.291E+00 -.943E+01 0.184E+02   -.622E+00 0.907E+01 -.180E+02   0.245E+00 0.271E+00 -.273E+00
   -.769E+01 0.244E+02 0.343E+02   0.744E+01 -.244E+02 -.337E+02   0.182E+00 0.260E-01 -.465E+00
   0.360E+01 -.812E+01 0.288E+02   -.386E+01 0.778E+01 -.283E+02   0.193E+00 0.246E+00 -.376E+00
   0.443E+01 -.783E+01 0.295E+02   -.471E+01 0.757E+01 -.290E+02   0.204E+00 0.200E+00 -.395E+00
   0.700E+01 -.423E+01 0.234E+02   -.728E+01 0.395E+01 -.229E+02   0.203E+00 0.207E+00 -.359E+00
   0.368E+01 -.314E+01 0.289E+02   -.411E+01 0.286E+01 -.284E+02   0.312E+00 0.209E+00 -.396E+00
   0.576E+01 -.547E+01 0.268E+02   -.608E+01 0.520E+01 -.263E+02   0.236E+00 0.203E+00 -.362E+00
   -.998E-01 0.163E+01 -.254E+02   0.347E+00 -.132E+01 0.248E+02   -.183E+00 -.226E+00 0.419E+00
   -.113E+00 0.706E+01 -.267E+02   0.364E+00 -.679E+01 0.262E+02   -.185E+00 -.200E+00 0.356E+00
   -.341E+01 0.109E+02 -.255E+02   0.369E+01 -.107E+02 0.249E+02   -.208E+00 -.161E+00 0.437E+00
   -.334E+01 0.669E+01 -.250E+02   0.365E+01 -.639E+01 0.245E+02   -.227E+00 -.220E+00 0.375E+00
   -.782E+01 0.147E+00 -.235E+02   0.815E+01 0.128E+00 0.230E+02   -.242E+00 -.204E+00 0.367E+00
   -.169E+02 0.122E+02 -.620E+02   0.169E+02 -.118E+02 0.610E+02   -.444E-01 -.267E+00 0.726E+00
   -.336E+01 0.976E+01 -.270E+02   0.369E+01 -.943E+01 0.264E+02   -.243E+00 -.252E+00 0.381E+00
   -.558E+01 0.338E+01 -.266E+02   0.586E+01 -.310E+01 0.261E+02   -.205E+00 -.210E+00 0.371E+00
   -.150E+02 -.345E+01 -.657E+01   0.140E+02 0.330E+01 0.573E+01   0.966E+00 0.169E+00 0.874E+00
   -.124E+02 -.700E+01 -.624E+01   0.116E+02 0.637E+01 0.540E+01   0.814E+00 0.684E+00 0.880E+00
   -.124E+02 -.722E+01 -.593E+01   0.116E+02 0.647E+01 0.518E+01   0.795E+00 0.807E+00 0.784E+00
   -.100E+02 -.810E+01 -.438E+01   0.962E+01 0.741E+01 0.376E+01   0.402E+00 0.749E+00 0.635E+00
   -.111E+02 -.705E+01 -.736E+01   0.104E+02 0.645E+01 0.649E+01   0.759E+00 0.657E+00 0.903E+00
   -.120E+02 -.575E+01 -.520E+01   0.112E+02 0.513E+01 0.442E+01   0.794E+00 0.675E+00 0.808E+00
   -.117E+02 -.638E+01 -.548E+01   0.109E+02 0.574E+01 0.474E+01   0.817E+00 0.695E+00 0.771E+00
   0.129E+02 0.770E+01 0.652E+01   -.121E+02 -.704E+01 -.567E+01   -.811E+00 -.718E+00 -.887E+00
   0.127E+02 0.518E+01 0.579E+01   -.120E+02 -.457E+01 -.506E+01   -.801E+00 -.666E+00 -.765E+00
   0.151E+02 0.694E+01 0.976E+01   -.143E+02 -.622E+01 -.922E+01   -.755E+00 -.790E+00 -.550E+00
   0.128E+02 0.967E+01 0.661E+01   -.120E+02 -.888E+01 -.570E+01   -.776E+00 -.861E+00 -.946E+00
   0.118E+02 0.740E+01 0.483E+01   -.110E+02 -.672E+01 -.412E+01   -.857E+00 -.746E+00 -.737E+00
   0.107E+02 0.207E+01 0.308E+01   -.989E+01 -.146E+01 -.227E+01   -.818E+00 -.669E+00 -.837E+00
   0.122E+02 0.691E+01 0.651E+01   -.113E+02 -.625E+01 -.582E+01   -.910E+00 -.719E+00 -.713E+00
   0.114E+02 0.917E+01 0.368E+01   -.106E+02 -.860E+01 -.289E+01   -.847E+00 -.625E+00 -.823E+00
   -.191E+02 -.132E+02 -.187E+02   0.213E+02 0.134E+02 0.183E+02   -.208E+01 -.224E+00 0.444E+00
   -.172E+02 -.170E+02 -.208E+02   0.194E+02 0.174E+02 0.202E+02   -.216E+01 -.338E+00 0.619E+00
   -.231E+02 -.118E+02 -.122E+02   0.253E+02 0.119E+02 0.117E+02   -.211E+01 -.135E+00 0.513E+00
   -.192E+02 -.565E+01 -.234E+02   0.215E+02 0.581E+01 0.228E+02   -.225E+01 -.152E+00 0.629E+00
   -.186E+02 -.109E+02 -.182E+02   0.207E+02 0.111E+02 0.176E+02   -.207E+01 -.256E+00 0.643E+00
   -.183E+02 -.135E+02 -.171E+02   0.204E+02 0.138E+02 0.166E+02   -.212E+01 -.341E+00 0.511E+00
   -.171E+02 -.121E+02 -.164E+02   0.193E+02 0.124E+02 0.158E+02   -.210E+01 -.298E+00 0.631E+00
   -.173E+02 -.102E+02 -.178E+02   0.195E+02 0.105E+02 0.173E+02   -.214E+01 -.321E+00 0.514E+00
   0.270E+02 0.953E+01 0.178E+02   -.296E+02 -.988E+01 -.173E+02   0.254E+01 0.352E+00 -.542E+00
   0.203E+02 0.117E+02 0.186E+02   -.224E+02 -.120E+02 -.179E+02   0.209E+01 0.265E+00 -.743E+00
   0.192E+02 0.135E+02 0.188E+02   -.213E+02 -.138E+02 -.182E+02   0.207E+01 0.334E+00 -.583E+00
   0.195E+02 0.129E+02 0.179E+02   -.215E+02 -.132E+02 -.175E+02   0.202E+01 0.310E+00 -.427E+00
   -.132E+01 0.726E+01 0.198E+02   -.213E+01 -.835E+01 -.188E+02   0.339E+01 0.109E+01 -.103E+01
   0.187E+02 0.107E+02 0.172E+02   -.207E+02 -.110E+02 -.167E+02   0.200E+01 0.318E+00 -.518E+00
   0.186E+02 0.114E+02 0.186E+02   -.208E+02 -.117E+02 -.180E+02   0.209E+01 0.231E+00 -.613E+00
   0.182E+02 0.120E+02 0.174E+02   -.204E+02 -.123E+02 -.169E+02   0.212E+01 0.292E+00 -.548E+00
   -.748E+01 0.419E+01 -.225E+02   0.998E+01 -.436E+01 0.201E+02   -.246E+01 0.163E+00 0.238E+01
   0.631E+01 0.918E+00 -.378E+02   -.302E+01 -.150E+01 0.354E+02   -.325E+01 0.582E+00 0.246E+01
   -.982E+01 0.127E+02 -.233E+02   0.121E+02 -.125E+02 0.208E+02   -.227E+01 -.183E+00 0.250E+01
   -.886E+01 0.910E+01 -.269E+02   0.112E+02 -.902E+01 0.241E+02   -.227E+01 -.775E-01 0.274E+01
   -.827E+01 0.759E+01 -.253E+02   0.105E+02 -.748E+01 0.228E+02   -.221E+01 -.111E+00 0.256E+01
   -.128E+02 0.686E+01 -.289E+02   0.145E+02 -.687E+01 0.259E+02   -.171E+01 0.143E-01 0.300E+01
   -.663E+01 0.106E+02 -.248E+02   0.900E+01 -.105E+02 0.222E+02   -.233E+01 -.166E+00 0.264E+01
   -.741E+01 0.105E+02 -.242E+02   0.970E+01 -.102E+02 0.217E+02   -.226E+01 -.247E+00 0.250E+01
   0.119E+02 -.140E+02 0.260E+02   -.143E+02 0.138E+02 -.234E+02   0.231E+01 0.161E+00 -.255E+01
   0.927E+01 -.929E+01 0.226E+02   -.116E+02 0.920E+01 -.201E+02   0.229E+01 0.881E-01 -.244E+01
   0.969E+01 -.300E+01 0.257E+02   -.120E+02 0.261E+01 -.229E+02   0.230E+01 0.383E+00 -.277E+01
   0.674E+01 -.975E+01 0.276E+02   -.924E+01 0.949E+01 -.252E+02   0.247E+01 0.259E+00 -.241E+01
   0.318E+01 -.161E+02 0.247E+02   -.549E+01 0.157E+02 -.222E+02   0.227E+01 0.415E+00 -.247E+01
   0.706E+01 -.848E+01 0.243E+02   -.940E+01 0.833E+01 -.217E+02   0.231E+01 0.161E+00 -.259E+01
   0.815E+01 -.628E+01 0.256E+02   -.104E+02 0.614E+01 -.230E+02   0.220E+01 0.137E+00 -.259E+01
   0.776E+01 -.959E+01 0.264E+02   -.100E+02 0.940E+01 -.238E+02   0.220E+01 0.184E+00 -.264E+01
   0.121E+01 -.233E+02 0.738E+01   -.446E+01 0.219E+02 -.538E+01   0.320E+01 0.139E+01 -.196E+01
   -.173E+01 -.969E+01 -.154E+02   -.164E+01 0.797E+01 0.177E+02   0.333E+01 0.169E+01 -.225E+01
   0.337E+00 -.147E+02 -.125E+02   -.353E+01 0.129E+02 0.145E+02   0.314E+01 0.182E+01 -.194E+01
   0.668E+00 -.182E+02 -.121E+02   -.397E+01 0.161E+02 0.141E+02   0.325E+01 0.204E+01 -.194E+01
   0.676E+00 -.191E+02 -.115E+02   -.387E+01 0.171E+02 0.134E+02   0.315E+01 0.195E+01 -.190E+01
   0.224E+01 -.160E+02 -.140E+02   -.545E+01 0.141E+02 0.159E+02   0.315E+01 0.189E+01 -.193E+01
   0.935E+00 -.148E+02 -.112E+02   -.425E+01 0.129E+02 0.132E+02   0.327E+01 0.188E+01 -.197E+01
   0.106E+01 -.176E+02 -.119E+02   -.433E+01 0.157E+02 0.139E+02   0.322E+01 0.188E+01 -.193E+01
   0.345E+00 0.156E+02 0.133E+02   0.290E+01 -.137E+02 -.152E+02   -.319E+01 -.188E+01 0.185E+01
   -.927E+00 0.157E+02 0.109E+02   0.410E+01 -.137E+02 -.129E+02   -.313E+01 -.199E+01 0.190E+01
   0.142E+02 0.285E+02 0.219E+02   -.116E+02 -.268E+02 -.241E+02   -.257E+01 -.171E+01 0.217E+01
   -.649E+00 0.164E+02 0.117E+02   0.395E+01 -.147E+02 -.137E+02   -.325E+01 -.165E+01 0.196E+01
   -.176E+01 0.149E+02 0.130E+02   0.503E+01 -.130E+02 -.150E+02   -.322E+01 -.188E+01 0.196E+01
   -.156E+01 0.164E+02 0.871E+01   0.485E+01 -.145E+02 -.107E+02   -.324E+01 -.190E+01 0.198E+01
   -.446E+01 0.215E+02 0.153E+02   0.740E+01 -.192E+02 -.170E+02   -.289E+01 -.220E+01 0.165E+01
   -.758E+00 0.169E+02 0.128E+02   0.396E+01 -.148E+02 -.147E+02   -.315E+01 -.201E+01 0.190E+01
   0.674E+02 0.668E+02 -.176E+02   -.801E+02 -.805E+02 0.239E+02   0.102E+02 0.111E+02 -.514E+01
   0.654E+02 0.648E+02 -.216E+02   -.779E+02 -.778E+02 0.282E+02   0.101E+02 0.105E+02 -.534E+01
   0.645E+02 0.672E+02 -.185E+02   -.770E+02 -.800E+02 0.250E+02   0.101E+02 0.104E+02 -.530E+01
   0.650E+02 0.663E+02 -.196E+02   -.777E+02 -.790E+02 0.261E+02   0.102E+02 0.103E+02 -.531E+01
   -.203E+02 0.862E+02 -.362E+02   0.311E+01 -.996E+02 0.427E+02   0.141E+02 0.108E+02 -.524E+01
   0.615E+02 0.647E+02 -.211E+02   -.739E+02 -.778E+02 0.278E+02   0.100E+02 0.106E+02 -.541E+01
   0.638E+02 0.632E+02 -.208E+02   -.766E+02 -.760E+02 0.275E+02   0.103E+02 0.104E+02 -.542E+01
   0.637E+02 0.651E+02 -.217E+02   -.764E+02 -.779E+02 0.283E+02   0.103E+02 0.104E+02 -.540E+01
   -.652E+02 -.655E+02 0.171E+02   0.780E+02 0.783E+02 -.236E+02   -.103E+02 -.105E+02 0.523E+01
   -.646E+02 -.728E+02 0.163E+02   0.775E+02 0.852E+02 -.230E+02   -.104E+02 -.999E+01 0.541E+01
   -.681E+02 -.643E+02 0.219E+02   0.809E+02 0.768E+02 -.281E+02   -.104E+02 -.102E+02 0.504E+01
   -.682E+02 -.513E+02 0.986E+01   0.809E+02 0.639E+02 -.160E+02   -.103E+02 -.102E+02 0.502E+01
   -.630E+02 -.623E+02 0.208E+02   0.756E+02 0.751E+02 -.274E+02   -.102E+02 -.103E+02 0.532E+01
   -.625E+02 -.699E+02 0.231E+02   0.749E+02 0.833E+02 -.298E+02   -.101E+02 -.109E+02 0.546E+01
   -.599E+02 -.675E+02 0.262E+02   0.724E+02 0.806E+02 -.331E+02   -.101E+02 -.107E+02 0.565E+01
   -.621E+02 -.625E+02 0.215E+02   0.748E+02 0.753E+02 -.284E+02   -.102E+02 -.104E+02 0.557E+01
   -.315E+02 -.574E+02 -.798E+02   0.387E+02 0.656E+02 0.962E+02   -.581E+01 -.663E+01 -.133E+02
   -.103E+02 -.502E+02 -.107E+03   0.140E+02 0.591E+02 0.125E+03   -.297E+01 -.720E+01 -.146E+02
   -.342E+02 -.420E+02 -.855E+02   0.417E+02 0.500E+02 0.102E+03   -.603E+01 -.645E+01 -.130E+02
   -.301E+02 -.487E+02 -.871E+02   0.371E+02 0.568E+02 0.103E+03   -.567E+01 -.654E+01 -.130E+02
   -.302E+02 -.505E+02 -.878E+02   0.373E+02 0.586E+02 0.104E+03   -.577E+01 -.651E+01 -.131E+02
   -.322E+02 -.458E+02 -.907E+02   0.398E+02 0.535E+02 0.107E+03   -.614E+01 -.627E+01 -.130E+02
   -.284E+02 -.446E+02 -.859E+02   0.355E+02 0.526E+02 0.102E+03   -.573E+01 -.646E+01 -.130E+02
   -.318E+02 -.459E+02 -.850E+02   0.394E+02 0.537E+02 0.101E+03   -.618E+01 -.629E+01 -.128E+02
   0.350E+02 0.430E+02 0.894E+02   -.423E+02 -.510E+02 -.105E+03   0.593E+01 0.644E+01 0.130E+02
   0.310E+02 0.461E+02 0.836E+02   -.379E+02 -.540E+02 -.997E+02   0.564E+01 0.645E+01 0.130E+02
   0.435E+02 0.606E+02 0.895E+02   -.515E+02 -.691E+02 -.105E+03   0.645E+01 0.689E+01 0.125E+02
   0.340E+02 0.464E+02 0.874E+02   -.419E+02 -.541E+02 -.103E+03   0.639E+01 0.629E+01 0.129E+02
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 -----------------------------------------------------------------------------------------------
   -.142E+01 -.432E+01 0.230E+00   0.199E-12 0.000E+00 0.313E-12   0.132E+01 0.364E+01 -.157E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60175      2.66589      4.96276        -0.000068     -0.000414      0.000267
      1.60877     -1.00946     11.88458        -0.000175      0.001224     -0.000831
      1.82776     10.20280      4.97957        -0.000121     -0.000690     -0.000077
     -0.17469      6.50570     11.86298        -0.000136      0.000077      0.000139
     10.92656      2.64534      4.98095         0.000662      0.000377     -0.000816
      8.94253     -1.00502     11.85153         0.000124     -0.000127     -0.000069
      9.11263     10.14048      4.99325        -0.000068      0.000168     -0.000140
      7.13670      6.51485     11.83607        -0.000057     -0.000002     -0.000198
     -0.06539      1.22981      1.89272        -0.000376      0.000151     -0.000202
     -2.03255     -2.43940      8.79116         0.000046     -0.000244     -0.000067
     -1.86984      8.72682      1.89216        -0.000153      0.000566     -0.000542
     -3.84361      5.09179      8.77877        -0.000277      0.000204     -0.000054
      7.26743      1.21142      1.91935         0.000341      0.000192     -0.000139
      5.30691     -2.40632      8.74861        -0.000127     -0.000398      0.000377
      5.46493      8.74079      1.89551        -0.000966     -0.001192      0.000729
      3.47097      5.08807      8.78321        -0.000217     -0.000516      0.000174
      1.86053     -5.26702     12.34970         0.000079     -0.000245      0.000157
      2.03683      5.95218      5.46959         0.000268     -0.000256     -0.000693
      0.05636      2.29932     12.33460         0.000037     -0.000081      0.000129
     11.19363     -1.59758      5.45574         0.000536      0.000435     -0.000623
      9.17806     -5.23719     12.33861        -0.000336      0.000069      0.000222
      9.36570      5.93838      5.46160         0.000407     -0.000176     -0.000524
      7.37762      2.28066     12.34222         0.000323     -0.000473      0.000125
     -0.30128      5.45364      1.41552        -0.000028      0.000541      0.000565
     -2.28055      1.81736      8.29895         0.000516     -0.000209     -0.000077
     -2.11830     12.95539      1.38753        -0.000702     -0.000184     -0.000724
     -4.09644      9.29413      8.30264        -0.000444      0.000467      0.000655
      7.01952      5.44506      1.42661         0.000482     -0.001085      0.000017
      5.04116      1.78815      8.30097        -0.000464     -0.001346      0.000119
      5.23011     12.95526      1.41506         0.000500      0.000870      0.000118
      3.23072      9.33719      8.29367        -0.000442      0.000223     -0.000226
      3.82717      5.39915      1.17083        -0.000475      0.001102      0.000732
      1.84053      1.75580      8.05977         0.001031     -0.000731     -0.000705
      2.02806     12.90292      1.16584         0.002349     -0.003095      0.000676
      0.02772      9.30450      8.04807        -0.000191      0.000983      0.000542
     11.15276      5.39088      1.17543         0.000449     -0.000019     -0.000043
      9.18616      1.74487      8.06614         0.000509      0.000291     -0.000964
      9.34774     12.91433      1.16185         0.003197      0.002373      0.000467
      7.36366      9.24551      8.06445        -0.000043     -0.003574     -0.002716
     -0.27856     -1.50833      5.70661        -0.000694     -0.000392      0.000157
     -2.27851     -5.17140     12.56487         0.000398      0.000518      0.000343
     -2.09010      6.00422      5.70102         0.000446     -0.000860      0.000495
     -4.07678      2.33395     12.57850        -0.000069      0.000473     -0.000210
      7.11024     -1.53631      5.71557        -0.002508      0.000039     -0.002994
      5.04890     -5.18852     12.59251        -0.003592     -0.003787      0.000699
      5.22934      5.98650      5.71503        -0.001329     -0.000622      0.001419
      3.24932      2.34247     12.58200         0.000740     -0.000382     -0.000529
      3.77227      2.42323      1.05518         0.004763     -0.001082      0.005471
      1.74552     -1.24416      8.03626        -0.003555      0.000456      0.000791
      1.97191      9.92717      1.07008         0.000208     -0.000050     -0.000194
     -0.01663      6.31168      7.95493         0.000962     -0.000010      0.000248
     11.10430      2.40449      1.07883        -0.005548     -0.000494     -0.002537
      9.18796     -1.24302      7.96699         0.000679      0.000209     -0.000604
      9.30111      9.92744      1.07529        -0.001408      0.004852      0.004507
      7.31910      6.26680      7.95695        -0.005102     -0.000623      0.004463
     -0.23585      1.47325      5.80762         0.000470     -0.000364     -0.000140
     -2.22327     -2.18877     12.67608         0.000024     -0.000650      0.001263
     -2.04843      8.98659      5.80381         0.000232     -0.000128      0.000445
     -4.02227      5.30778     12.67452         0.003940      0.001426      0.002046
      7.09559      1.44874      5.81704         0.000948      0.002917      0.001232
      5.09596     -2.20096     12.68938        -0.000114      0.004381     -0.002969
      5.28160      8.97388      5.80767         0.000110      0.000228     -0.000523
      3.29459      5.32592     12.67151        -0.003316     -0.000686     -0.000772
      3.61902     -0.19501      2.68704         0.000579      0.000683      0.006020
      1.60943     -3.85368      9.65422         0.002910      0.001700      0.002606
      1.82977      7.32112      2.74259        -0.001293      0.003503      0.002483
     -0.14743      3.69501      9.61877         0.000846     -0.000981     -0.000397
     10.95803     -0.20639      2.74323        -0.000037      0.000238     -0.000598
      8.98414     -3.85188      9.62887        -0.000422      0.000654      0.000283
      9.15482      7.31633      2.74451        -0.000193      0.000180     -0.000182
      7.17191      3.65606      9.62802        -0.000316     -0.000104     -0.000254
     -0.09105      4.08101      4.13622        -0.000659      0.000696      0.002264
     -2.07418      0.42324     11.00940        -0.000846     -0.000964     -0.000555
     -1.92554     11.58026      4.10738        -0.001869      0.000072     -0.001873
     -3.88203      7.92110     11.01443        -0.000132      0.000369      0.000628
      7.22902      4.06370      4.14657        -0.000620      0.002109     -0.000816
      5.24550      0.40967     11.02152         0.002887      0.000414      0.002894
      5.48268     11.57393      4.12401        -0.001141      0.000471     -0.000136
      3.44526      7.93775     11.00716        -0.002640     -0.002201      0.001348
     -1.79188     -1.98075      5.82731        -0.001157     -0.000641     -0.001901
     -3.80142     -5.62363     12.70717        -0.000009      0.000062     -0.001142
     -3.61491      5.55595      5.83664        -0.000219     -0.000495      0.000865
     -5.60354      1.89482     12.71630        -0.000021     -0.000285      0.000109
      5.61290     -2.02949      5.88831         0.004541      0.001403     -0.001433
      3.52819     -5.65116     12.73149        -0.002025     -0.000191     -0.000825
      3.70157      5.54776      5.85450         0.001075      0.000648      0.000626
      1.72185      1.90353     12.72006         0.000935     -0.001502      0.000271
      5.35372      5.84226      1.04109         0.001872     -0.000420     -0.000087
      3.37283      2.17373      7.92134         0.000266     -0.000115      0.000057
      3.55734     13.33581      1.04353        -0.000237      0.000063      0.000343
      1.55977      9.73275      7.92485         0.000032      0.000543      0.000524
     12.67865      5.83703      1.03873         0.000013      0.001462      0.000117
     10.70355      2.21747      7.92042         0.000665      0.000292      0.000044
     10.87171     13.35967      1.00901        -0.000852      0.000006     -0.000046
      8.88949      9.68332      7.91754        -0.000360      0.000476      0.000300
      3.88431      1.36985      2.28243        -0.000803      0.000387     -0.000680
      1.77250     -2.25818      9.30045        -0.000592      0.000098      0.000595
      2.09983      8.88344      2.30732        -0.000442     -0.000656      0.000089
      0.10624      5.26604      9.19606         0.000369     -0.001918      0.001055
     11.22225      1.36144      2.31992        -0.000312      0.000655      0.000144
      9.29136     -2.29205      9.20434         0.000426      0.000706     -0.000229
      9.41756      8.88240      2.31426        -0.000252      0.000189     -0.000257
      7.44906      5.21667      9.18940         0.000581     -0.000409     -0.000936
     -0.35911      2.51716      4.56936         0.001395      0.000233      0.000194
     -2.33467     -1.14321     11.43795        -0.001304      0.002520     -0.001701
     -2.19780     10.02764      4.56113         0.000933      0.000024     -0.001791
     -4.16184      6.36004     11.44632        -0.000936      0.000050     -0.001135
      6.97186      2.49824      4.58045        -0.000532      0.000222     -0.000812
      4.97455     -1.15421     11.45251        -0.000440     -0.000830      0.000266
      5.18648     10.01586      4.56360        -0.001446      0.000420     -0.000616
      3.17836      6.36939     11.43036         0.000027      0.000748      0.000140
      5.04009      2.32802      0.11102        -0.000644      0.000071     -0.000084
      3.06137     -1.42736      7.16970         0.003492     -0.000693     -0.007587
      3.23055      9.86047      0.10594        -0.000083      0.000085     -0.000748
      1.24594      6.23262      6.99620         0.000651     -0.000040      0.000029
     12.36360      2.31826      0.11666         0.000393      0.000121     -0.001190
     10.44722     -1.33313      7.00644         0.000580      0.000023     -0.000155
     10.56276      9.84024      0.11750         0.000095     -0.000971     -0.000907
      8.57623      6.19812      6.99161         0.000736     -0.000497     -0.001683
     -1.49559      1.55247      6.76782        -0.000387     -0.000805      0.000273
     -3.48062     -2.10520     13.64109         0.000200      0.001441      0.001141
     -3.30341      9.05323      6.77125         0.000633      0.000502      0.001584
     -5.28429      5.36694     13.63254        -0.000608     -0.000012     -0.000005
      5.82844      1.51911      6.77049         0.000219     -0.000035      0.000731
      3.84022     -2.11814     13.65554        -0.000726      0.000417      0.000889
      4.01403      9.06838      6.75854         0.000020     -0.000341     -0.000256
      2.03338      5.40649     13.63082         0.001338     -0.000434     -0.000895
      4.85506     -1.07372      2.09895         0.002207     -0.001171     -0.000574
      2.85433     -4.66804      8.97994        -0.000532     -0.000169     -0.000091
      3.05297      6.44408      2.11664        -0.000970      0.002234      0.000527
      1.08443      2.83009      8.99065         0.000863     -0.000524      0.000054
     12.18733     -1.07482      2.11653         0.000595      0.000031     -0.000171
     10.20315     -4.74820      9.02226         0.000305      0.000287      0.000978
     10.38128      6.44004      2.12235        -0.000730     -0.000058      0.000117
      8.40005      2.76938      9.02584        -0.000345     -0.000317     -0.001053
     -1.31855      4.96076      4.74960        -0.000531     -0.001011     -0.000124
     -3.30905      1.28299     11.63397        -0.000531      0.000385     -0.000579
     -3.09132     12.50059      4.75329         0.002416     -0.001067     -0.000416
     -5.10221      8.81483     11.62489         0.000015      0.000584     -0.000373
      5.99838      4.93525      4.76862         0.001552     -0.000647      0.000781
      4.01995      1.29023     11.63911        -0.000129     -0.000303     -0.001060
      4.29170     12.48859      4.74070        -0.001276     -0.000478     -0.001259
      2.22280      8.80871     11.64054        -0.000050      0.000261     -0.000284
      3.68318     -0.20037      4.29077         0.003103     -0.000291     -0.003409
      1.72639     -3.93378     11.24488        -0.000024     -0.000276     -0.001143
      1.92020      7.27797      4.34009         0.000614      0.001637     -0.001658
     -0.05843      3.63793     11.21696         0.000493      0.000078      0.000447
     11.04370     -0.26119      4.34118        -0.000595      0.000045     -0.000199
      9.04846     -3.89706     11.22818        -0.000151      0.000724      0.000242
      9.24170      7.27300      4.34281        -0.000596     -0.000438      0.000062
      7.24416      3.61755     11.22701         0.000372     -0.000177      0.000457
     -0.17043      4.12123      2.53720        -0.000510     -0.000193     -0.000749
     -2.15620      0.47801      9.41185         0.000502     -0.000017     -0.000474
     -2.01521     11.62429      2.51408         0.001404     -0.001509      0.001434
     -3.96300      7.95525      9.41531        -0.000676     -0.000197      0.000490
      7.13854      4.11100      2.54810         0.000204     -0.000269     -0.000378
      5.16691      0.45763      9.42330        -0.000554     -0.000273     -0.000759
      5.39043     11.61415      2.52480        -0.001204      0.000050      0.000109
      3.35496      7.99776      9.41002        -0.000379      0.000141     -0.000468
      3.67006      3.88920      1.75104         0.000129      0.000819     -0.000957
      1.65257      0.25595      8.65930        -0.000541      0.000203      0.000716
      1.85689     11.39879      1.75709        -0.000349     -0.000058      0.000478
     -0.13931      7.79094      8.62613        -0.000063     -0.003193     -0.000333
     10.99963      3.88001      1.75776         0.000723      0.000981     -0.000173
      9.07576      0.23095      8.64777         0.000632      0.000140     -0.000968
      9.19844     11.40550      1.74868        -0.000256     -0.001747     -0.001237
      7.20733      7.73557      8.64775        -0.000266      0.000355     -0.000855
     -0.12742      0.00047      5.12438         0.000356     -0.000770      0.000592
     -2.12627     -3.65998     11.98429        -0.000392     -0.000234      0.000948
     -1.93047      7.51537      5.12010        -0.000363     -0.000340      0.000666
     -3.90632      3.83842     11.98610         0.000334     -0.000004     -0.000176
      7.22207     -0.01972      5.13140        -0.000910      0.000527      0.000641
      5.19616     -3.67731     12.01318        -0.000366     -0.000292     -0.000656
      5.38571      7.49624      5.13296        -0.000144      0.000186      0.000344
      3.40677      3.85045     11.99380         0.000735     -0.000090      0.000068
      1.31397      4.54381      4.73400        -0.000248     -0.000350     -0.000095
     -0.66947      0.89400     11.60054         0.000687      0.000066      0.000417
     -0.48069     12.00252      4.67352         0.002458     -0.001297      0.000589
     -2.47055      8.36698     11.61140        -0.000416      0.000269     -0.000658
      8.63891      4.53183      4.72889         0.001047     -0.000282      0.000447
      6.65483      0.87108     11.61110        -0.000113     -0.001308     -0.000345
      6.89770     12.01756      4.71567        -0.000841      0.000785      0.000493
      4.85579      8.39470     11.59656         0.000325      0.000424     -0.000060
      2.21496     -0.66981      2.10366        -0.003993     -0.003021     -0.001423
      0.21235     -4.34447      9.06209        -0.001431     -0.000102      0.000567
      0.41911      6.85990      2.15562         0.000270      0.000829      0.000374
     -1.55377      3.22427      9.03127        -0.000859     -0.000287     -0.000840
      9.55123     -0.67155      2.15100         0.000676     -0.000824     -0.000375
      7.57558     -4.29792      9.02509        -0.000366      0.000288      0.000121
      7.74474      6.85206      2.16070        -0.000030     -0.000278      0.000587
      5.76547      3.19754      9.03051         0.000838      0.000549      0.000168
      1.16413      1.77624      6.57737         0.000438     -0.000498     -0.000083
     -0.82273     -1.88589     13.44781        -0.001439     -0.000808     -0.000718
     -0.65034      9.32119      6.56366        -0.000080      0.000237      0.000311
     -2.62340      5.62281     13.44381        -0.001553     -0.000065     -0.000996
      8.48925      1.76621      6.59419         0.001735     -0.000057     -0.000512
      6.49761     -1.89199     13.45595         0.000020     -0.000702     -0.000457
      6.67516      9.27431      6.58901         0.000073      0.001114      0.000209
      4.68879      5.63812     13.44534         0.000413     -0.001096      0.000522
      2.37423      2.11880      0.28550        -0.001146      0.000738     -0.000687
      0.38835     -1.53445      7.19077        -0.001596      0.000066      0.000286
      0.57345      9.61446      0.30100        -0.001170      0.001016     -0.001138
     -1.40882      5.98253      7.18057         0.000185     -0.000622      0.000236
      9.70468      2.09303      0.31206        -0.000041      0.000197     -0.000039
      7.80415     -1.54588      7.18649         0.002078      0.001348      0.004122
      7.90213      9.62278      0.30321         0.000259     -0.000060      0.000092
      5.91750      5.95854      7.19155         0.000184      0.000047      0.000511
      3.81903     -1.56976      5.48806         0.002687      0.000085      0.003913
 -----------------------------------------------------------------------------------
    total drift:                                0.027829     -0.062406     -0.009069


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2094.76698906 eV

  energy  without entropy=    -2094.76698906  energy(sigma->0) =    -2094.76698906

 d Force = 0.3750156E-05[ 0.262E-05, 0.488E-05]  d Energy = 0.5621285E-05-0.187E-05
 d Force = 0.9482096E-02[ 0.947E-02, 0.949E-02]  d Ewald  = 0.9482096E-02-0.108E-09


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


    POTLOK:  cpu time      2.9269: real time      2.9392


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




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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    972.2542: real time    987.0716
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.033   6.032   0.031   6.095
    2        0.034   6.037   0.033   6.105
    3        0.033   6.034   0.032   6.099
    4        0.034   6.037   0.033   6.104
    5        0.033   6.033   0.031   6.097
    6        0.033   6.034   0.031   6.098
    7        0.034   6.037   0.033   6.104
    8        0.033   6.034   0.031   6.098
    9        0.033   6.033   0.031   6.096
   10        0.033   6.034   0.032   6.099
   11        0.033   6.034   0.032   6.099
   12        0.034   6.036   0.032   6.102
   13        0.033   6.032   0.031   6.096
   14        0.036   6.041   0.035   6.111
   15        0.033   6.035   0.032   6.100
   16        0.033   6.033   0.031   6.098
   17        0.426   0.473   0.000   0.899
   18        0.423   0.468   0.000   0.891
   19        0.423   0.468   0.000   0.891
   20        0.425   0.470   0.000   0.895
   21        0.424   0.469   0.000   0.893
   22        0.424   0.469   0.000   0.893
   23        0.424   0.469   0.000   0.893
   24        0.423   0.468   0.000   0.891
   25        0.424   0.469   0.000   0.893
   26        0.425   0.471   0.000   0.896
   27        0.425   0.470   0.000   0.895
   28        0.424   0.468   0.000   0.892
   29        0.424   0.469   0.000   0.892
   30        0.423   0.467   0.000   0.890
   31        0.422   0.465   0.000   0.887
   32        0.664   1.027   0.000   1.691
   33        0.664   1.025   0.000   1.689
   34        0.664   1.026   0.000   1.690
   35        0.662   1.020   0.000   1.682
   36        0.664   1.025   0.000   1.688
   37        0.664   1.026   0.000   1.690
   38        0.664   1.027   0.000   1.691
   39        0.665   1.027   0.000   1.692
   40        0.665   1.030   0.000   1.695
   41        0.664   1.025   0.000   1.689
   42        0.664   1.025   0.000   1.689
   43        0.665   1.027   0.000   1.691
   44        0.668   1.034   0.000   1.703
   45        0.664   1.026   0.000   1.690
   46        0.664   1.025   0.000   1.689
   47        0.664   1.025   0.000   1.689
   48        0.668   1.033   0.000   1.701
   49        0.670   1.033   0.000   1.703
   50        0.666   1.027   0.000   1.693
   51        0.665   1.024   0.000   1.688
   52        0.666   1.026   0.000   1.692
   53        0.668   1.032   0.000   1.700
   54        0.666   1.027   0.000   1.692
   55        0.666   1.028   0.000   1.694
   56        0.666   1.028   0.000   1.694
   57        0.665   1.025   0.000   1.691
   58        0.666   1.026   0.000   1.692
   59        0.666   1.028   0.000   1.695
   60        0.665   1.026   0.000   1.692
   61        0.665   1.026   0.000   1.692
   62        0.665   1.026   0.000   1.691
   63        0.666   1.027   0.000   1.693
   64        0.670   1.032   0.000   1.703
   65        0.668   1.029   0.000   1.697
   66        0.667   1.026   0.000   1.693
   67        0.667   1.025   0.000   1.692
   68        0.667   1.026   0.000   1.693
   69        0.667   1.026   0.000   1.693
   70        0.667   1.026   0.000   1.693
   71        0.667   1.027   0.000   1.694
   72        0.667   1.026   0.000   1.693
   73        0.667   1.027   0.000   1.695
   74        0.670   1.031   0.000   1.700
   75        0.667   1.026   0.000   1.693
   76        0.667   1.025   0.000   1.692
   77        0.667   1.026   0.000   1.693
   78        0.668   1.028   0.000   1.696
   79        0.667   1.026   0.000   1.693
   80        1.558   3.702   0.000   5.260
   81        1.557   3.698   0.000   5.254
   82        1.557   3.698   0.000   5.254
   83        1.557   3.698   0.000   5.255
   84        1.561   3.645   0.000   5.206
   85        1.557   3.698   0.000   5.255
   86        1.557   3.697   0.000   5.254
   87        1.557   3.697   0.000   5.254
   88        1.557   3.698   0.000   5.255
   89        1.557   3.698   0.000   5.255
   90        1.556   3.698   0.000   5.254
   91        1.556   3.697   0.000   5.253
   92        1.556   3.697   0.000   5.254
   93        1.557   3.697   0.000   5.254
   94        1.557   3.699   0.000   5.256
   95        1.557   3.699   0.000   5.256
   96        1.559   3.735   0.000   5.293
   97        1.559   3.733   0.000   5.292
   98        1.557   3.730   0.000   5.288
   99        1.557   3.728   0.000   5.284
  100        1.557   3.729   0.000   5.286
  101        1.557   3.729   0.000   5.286
  102        1.557   3.729   0.000   5.286
  103        1.557   3.730   0.000   5.288
  104        1.557   3.730   0.000   5.287
  105        1.557   3.730   0.000   5.288
  106        1.557   3.729   0.000   5.286
  107        1.557   3.731   0.000   5.289
  108        1.557   3.729   0.000   5.286
  109        1.557   3.729   0.000   5.286
  110        1.557   3.729   0.000   5.286
  111        1.557   3.729   0.000   5.286
  112        1.558   3.706   0.000   5.264
  113        1.563   3.648   0.000   5.211
  114        1.557   3.702   0.000   5.259
  115        1.557   3.702   0.000   5.259
  116        1.557   3.702   0.000   5.259
  117        1.558   3.703   0.000   5.261
  118        1.558   3.703   0.000   5.261
  119        1.557   3.703   0.000   5.260
  120        1.558   3.703   0.000   5.261
  121        1.557   3.702   0.000   5.259
  122        1.557   3.703   0.000   5.261
  123        1.558   3.705   0.000   5.263
  124        1.557   3.701   0.000   5.259
  125        1.557   3.703   0.000   5.261
  126        1.557   3.701   0.000   5.258
  127        1.558   3.703   0.000   5.260
  128        1.556   3.748   0.000   5.303
  129        1.555   3.743   0.000   5.297
  130        1.556   3.748   0.000   5.304
  131        1.556   3.746   0.000   5.302
  132        1.556   3.747   0.000   5.303
  133        1.556   3.748   0.000   5.304
  134        1.555   3.746   0.000   5.302
  135        1.556   3.747   0.000   5.303
  136        1.556   3.747   0.000   5.303
  137        1.556   3.748   0.000   5.304
  138        1.556   3.754   0.000   5.310
  139        1.555   3.746   0.000   5.302
  140        1.556   3.746   0.000   5.302
  141        1.556   3.747   0.000   5.302
  142        1.556   3.751   0.000   5.308
  143        1.556   3.748   0.000   5.304
  144        1.565   3.631   0.000   5.196
  145        1.560   3.693   0.000   5.253
  146        1.559   3.687   0.000   5.246
  147        1.559   3.687   0.000   5.246
  148        1.559   3.687   0.000   5.246
  149        1.559   3.687   0.000   5.247
  150        1.559   3.687   0.000   5.247
  151        1.559   3.687   0.000   5.246
  152        1.559   3.687   0.000   5.246
  153        1.559   3.687   0.000   5.246
  154        1.560   3.688   0.000   5.248
  155        1.559   3.687   0.000   5.247
  156        1.559   3.686   0.000   5.245
  157        1.559   3.688   0.000   5.247
  158        1.559   3.686   0.000   5.245
  159        1.559   3.686   0.000   5.245
  160        1.562   3.726   0.000   5.287
  161        1.561   3.724   0.000   5.285
  162        1.561   3.724   0.000   5.286
  163        1.560   3.722   0.000   5.283
  164        1.561   3.724   0.000   5.285
  165        1.561   3.725   0.000   5.286
  166        1.561   3.725   0.000   5.286
  167        1.561   3.725   0.000   5.286
  168        1.561   3.726   0.000   5.287
  169        1.561   3.724   0.000   5.285
  170        1.561   3.724   0.000   5.286
  171        1.562   3.724   0.000   5.286
  172        1.561   3.724   0.000   5.285
  173        1.561   3.725   0.000   5.286
  174        1.561   3.725   0.000   5.286
  175        1.561   3.724   0.000   5.285
  176        1.559   3.694   0.000   5.253
  177        1.559   3.695   0.000   5.254
  178        1.566   3.620   0.000   5.186
  179        1.559   3.694   0.000   5.253
  180        1.559   3.694   0.000   5.254
  181        1.559   3.694   0.000   5.254
  182        1.560   3.693   0.000   5.253
  183        1.560   3.694   0.000   5.254
  184        1.560   3.695   0.000   5.255
  185        1.560   3.697   0.000   5.257
  186        1.559   3.694   0.000   5.253
  187        1.559   3.694   0.000   5.254
  188        1.559   3.694   0.000   5.253
  189        1.559   3.693   0.000   5.252
  190        1.560   3.694   0.000   5.254
  191        1.560   3.694   0.000   5.254
  192        1.560   3.733   0.000   5.293
  193        1.559   3.733   0.000   5.292
  194        1.559   3.731   0.000   5.291
  195        1.559   3.733   0.000   5.292
  196        1.559   3.734   0.000   5.293
  197        1.559   3.733   0.000   5.292
  198        1.559   3.735   0.000   5.294
  199        1.560   3.735   0.000   5.295
  200        1.560   3.735   0.000   5.294
  201        1.559   3.736   0.000   5.295
  202        1.559   3.733   0.000   5.293
  203        1.559   3.733   0.000   5.293
  204        1.559   3.734   0.000   5.293
  205        1.561   3.740   0.000   5.301
  206        1.559   3.733   0.000   5.292
  207        1.559   3.733   0.000   5.293
  208        0.441   0.663   5.906   7.010
--------------------------------------------------
tot        238.792 628.801   6.416 874.009



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000  -0.001
    4       -0.000   0.000   0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000   0.000
    8        0.000   0.000  -0.000   0.000
    9       -0.000  -0.000  -0.000  -0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000   0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000  -0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20       -0.000   0.000   0.000  -0.000
   21       -0.000   0.000   0.000  -0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000   0.000   0.000   0.000
   30       -0.000  -0.000   0.000  -0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000  -0.000   0.000  -0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.003   0.004   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46       -0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48       -0.000  -0.000   0.000  -0.000
   49        0.003   0.005   0.000   0.009
   50        0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000  -0.000   0.000  -0.000
   63        0.000   0.000   0.000   0.000
   64        0.001   0.002   0.000   0.003
   65        0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69        0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.000   0.000  -0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.003   0.005   0.000   0.008
   75        0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81        0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84        0.008   0.032   0.000   0.039
   85       -0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89       -0.000  -0.000   0.000  -0.000
   90        0.000   0.000   0.000   0.000
   91        0.000  -0.000   0.000  -0.000
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96       -0.000  -0.001   0.000  -0.001
   97        0.000   0.002   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000   0.000   0.000   0.000
  105       -0.000   0.000   0.000   0.000
  106       -0.000  -0.004   0.000  -0.004
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.008   0.080   0.000   0.088
  114        0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000   0.000   0.000   0.000
  124       -0.000  -0.000   0.000  -0.000
  125       -0.000  -0.000   0.000  -0.000
  126       -0.000  -0.000   0.000  -0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.000   0.000   0.000
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131        0.000   0.000   0.000   0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000  -0.000   0.000  -0.000
  139        0.000  -0.000   0.000  -0.000
  140       -0.000  -0.000   0.000  -0.000
  141       -0.000  -0.000   0.000  -0.000
  142        0.000   0.001   0.000   0.001
  143        0.000  -0.000   0.000  -0.000
  144        0.001   0.049   0.000   0.051
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.002   0.000   0.002
  155       -0.000  -0.000   0.000  -0.000
  156       -0.000   0.000   0.000   0.000
  157        0.000   0.000   0.000   0.000
  158        0.000   0.000   0.000   0.000
  159        0.000  -0.000   0.000  -0.000
  160       -0.000  -0.000   0.000  -0.000
  161        0.000   0.001   0.000   0.001
  162        0.000  -0.000   0.000  -0.000
  163       -0.000  -0.000   0.000  -0.000
  164       -0.000  -0.000   0.000  -0.000
  165        0.000   0.000   0.000   0.000
  166        0.000   0.000   0.000   0.000
  167       -0.000  -0.000   0.000  -0.000
  168       -0.000   0.000   0.000   0.000
  169       -0.000  -0.000   0.000  -0.000
  170        0.000  -0.000   0.000  -0.000
  171        0.000   0.000   0.000   0.000
  172       -0.000  -0.001   0.000  -0.001
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000   0.000   0.000   0.000
  177        0.000   0.000   0.000   0.000
  178        0.001  -0.056   0.000  -0.054
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181        0.000   0.000   0.000   0.000
  182        0.000   0.000   0.000   0.000
  183       -0.000   0.000   0.000  -0.000
  184        0.000   0.002   0.000   0.002
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000  -0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000  -0.000   0.000  -0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200       -0.000  -0.000   0.000  -0.000
  201        0.000   0.000   0.000   0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000  -0.000
  205        0.000   0.001   0.000   0.001
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.012   0.037   2.696   2.744
--------------------------------------------------
tot          0.041   0.163   2.696   2.900


 total amount of memory used by VASP MPI-rank0  1071255. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:     292461. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   wavefun   :      64143. kBytes
   fock_wrk  :     611451. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    26468.314
                            User time (sec):    25112.378
                          System time (sec):     1355.935
                         Elapsed time (sec):    26675.378
  
                   Maximum memory used (kb):     1829180.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     48613606
                          Major page faults:          158
                 Voluntary context switches:       221009
