 vasp.6.4.0 14Feb23 (build Mar 11 2024 14:58:30) complex                         
 executed on             epyc9004 date 2025.08.24  23:40:36
 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 K_pv 22Nov2003                    
 POTCAR:    PAW Al 17Apr2000                      
 POTCAR:    PAW Si 02Apr1999                      
 POTCAR:    PAW O 22Mar2012                       
 POTCAR:    PAW Fe 03Mar1998                      
 -----------------------------------------------------------------------------
|                                                                             |
|           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 K_pv 22Nov2003                    
   VRHFIN =K:  p6s1                                                                                 
   LEXCH  = CA                                                                                      
   EATOM  =   451.4791 eV,   33.1828 Ry                                                             
                                                                                                    
   TITEL  = PAW K_pv 22Nov2003                                                                      
   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  =    3.000    outmost cutoff radius                                                       
   RWIGS  =    4.300; RWIGS  =    2.275    wigner-seitz radius (au A)                               
   ENMAX  =  116.596; ENMIN  =   87.447 eV                                                          
   RCLOC  =    2.806    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  291.424                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    3.071    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    3.064    radius for radial grids                                                     
   RDEPT  =    2.426    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    7 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -3504.5031   2.0000                                                             
     2  0  0.50      -351.7660   2.0000                                                             
     2  1  1.50      -279.8441   6.0000                                                             
     3  0  0.50       -35.1349   2.0000                                                             
     3  1  1.50       -18.8344   6.0000                                                             
     4  0  0.50        -2.4291   1.0000                                                             
     3  2  1.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     1    -18.8344179     23  3.000                                                                 
     1    -20.4087390     23  3.000                                                                 
     0     -2.4291394     23  3.000                                                                 
     0     13.6058260     23  3.000                                                                 
     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 Al 17Apr2000                      
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = CA                                                                                      
   EATOM  =    53.7930 eV,    3.9537 Ry                                                             
                                                                                                    
   TITEL  = PAW Al 17Apr2000                                                                        
   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  =  240.957; ENMIN  =  180.718 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  =    1.871    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1502.2303   2.0000                                                             
     2  0  0.50      -107.3893   2.0000                                                             
     2  1  1.50       -69.6946   6.0000                                                             
     3  0  0.50        -7.8312   2.0000                                                             
     3  1  1.50        -2.7901   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -7.8312058     23  1.900                                                                 
     0     -3.5156079     23  1.900                                                                 
     1     -2.7900872     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 Si 02Apr1999                      
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = CA                                                                                      
   EATOM  =   103.4324 eV,    7.6021 Ry                                                             
                                                                                                    
   TITEL  = PAW Si 02Apr1999                                                                        
   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  =  245.704; ENMIN  =  184.278 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     -1775.8314   2.0000                                                             
     2  0  0.50      -138.5880   2.0000                                                             
     2  1  1.50       -95.5692   6.0000                                                             
     3  0  0.50       -10.8763   2.0000                                                             
     3  1  0.50        -4.1699   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8763219     23  1.900                                                                 
     0     -7.7512337     23  1.900                                                                 
     1     -4.1698617     23  1.900                                                                 
     1      2.3141648     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 O 22Mar2012                       
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = CA                                                                                      
   EATOM  =   431.4380 eV,   31.7098 Ry                                                             
                                                                                                    
   TITEL  = PAW O 22Mar2012                                                                         
   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      -510.4605   2.0000                                                             
     2  0  0.50       -23.7367   2.0000                                                             
     2  1  0.50        -9.1995   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.7366993     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.1994509     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 Fe 03Mar1998                      
   VRHFIN =Fe:  d7 s1                                                                               
   LEXCH  = CA                                                                                      
   EATOM  =   597.3608 eV,   43.9048 Ry                                                             
                                                                                                    
   TITEL  = PAW Fe 03Mar1998                                                                        
   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  =  267.969; ENMIN  =  200.977 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     -6959.8071   2.0000                                                             
     2  0  0.50      -811.1996   2.0000                                                             
     2  1  1.50      -692.1696   6.0000                                                             
     3  0  0.50       -88.7875   2.0000                                                             
     3  1  1.50       -55.4703   6.0000                                                             
     3  2  2.50        -4.0733   7.0000                                                             
     4  0  0.50        -4.4654   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     -4.0732951     23  2.300                                                                 
     2     -5.4338777     23  2.300                                                                 
     0     -4.4654423     23  2.300                                                                 
     0      6.8656597     23  2.300                                                                 
     1     -2.7211652     23  2.300                                                                 
     1     18.0064603     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         = 12.47
 optimisation between [QCUT,QGAM] = [ 11.60, 23.32] = [ 37.68,152.32] Ry 
 Optimized for a Real-space Cutoff    1.68 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1     11    11.599    43.885    0.76E-04    0.23E-03    0.22E-05
   1     11    11.599    44.107    0.80E-04    0.24E-03    0.23E-05
   0     12    11.599    65.975    0.16E-03    0.25E-04    0.21E-05
   0     12    11.599    25.023    0.11E-03    0.19E-04    0.14E-05
   2     11    11.599     5.381    0.65E-04    0.38E-04    0.11E-06
 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   175.455    0.45E-03    0.35E-03    0.77E-07
   0      7    11.508   105.891    0.44E-03    0.34E-03    0.75E-07
   1      7    11.508    52.401    0.44E-03    0.13E-03    0.67E-07
   1      7    11.508    19.323    0.41E-03    0.10E-03    0.62E-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    1.14 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    11.508   158.070    0.30E-03    0.38E-03    0.43E-07
   0      8    11.508   115.099    0.30E-03    0.38E-03    0.42E-07
   1      7    11.508    87.226    0.42E-03    0.23E-03    0.76E-07
   1      7    11.508    48.100    0.41E-03    0.22E-03    0.73E-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    20.659    0.14E-03    0.51E-03    0.19E-06
   0      7    11.635    15.633    0.16E-03    0.53E-03    0.20E-06
   1      7    11.635     5.864    0.27E-03    0.45E-03    0.22E-06
   1      7    11.635     5.285    0.25E-03    0.35E-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    1.40 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      9    11.539    86.376    0.46E-03    0.18E-03    0.25E-06
   2      9    11.539    80.951    0.46E-03    0.18E-03    0.25E-06
   0     10    11.539    58.638    0.84E-04    0.92E-04    0.23E-06
   0     10    11.539    31.008    0.77E-04    0.83E-04    0.21E-06
   1      9    11.539    18.096    0.28E-03    0.24E-03    0.10E-06
   1      9    11.539    13.726    0.23E-03    0.20E-03    0.89E-07
  PAW K_pv 22Nov2003                    :
 energy of atom  1       EATOM= -451.4791
 kinetic energy error for atom=    0.0001 (will be added to EATOM!!)
  PAW Al 17Apr2000                      :
 energy of atom  2       EATOM=  -53.7930
 kinetic energy error for atom=    0.0003 (will be added to EATOM!!)
  PAW Si 02Apr1999                      :
 energy of atom  3       EATOM= -103.4324
 kinetic energy error for atom=    0.0005 (will be added to EATOM!!)
  PAW O 22Mar2012                       :
 energy of atom  4       EATOM= -431.4380
 kinetic energy error for atom=    0.0204 (will be added to EATOM!!)
  PAW Fe 03Mar1998                      :
 energy of atom  5       EATOM= -597.3608
 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 =        2
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.430  0.352  0.362- 144 2.98 176 2.99  89 2.99  96 3.03  86 3.04 192 3.04 124 3.09 140 3.34
                           108 3.40 160 3.48  33 3.65  64 3.68  18 3.68  29 3.73  46 3.79  60 3.79
   2  0.430  0.352  0.864-  97 2.91  88 2.95 177 2.99 145 3.01 193 3.01  87 3.06 125 3.07 141 3.37
                           109 3.40 161 3.50  32 3.60  65 3.63  19 3.69  28 3.70  61 3.77  47 3.82
   3  0.432  0.854  0.363-  91 2.98 178 3.00  84 3.00 146 3.01  98 3.03 126 3.04 194 3.05 142 3.40
                           110 3.40 162 3.48  35 3.64  66 3.66 208 3.67  31 3.69  62 3.76  44 3.81
   4  0.431  0.851  0.863- 147 2.95  90 2.97 179 2.98  99 3.00 195 3.03  85 3.04 127 3.04 143 3.36
                           111 3.39 163 3.52  67 3.61  34 3.62  17 3.66  30 3.70  63 3.75  45 3.81
   5  0.930  0.351  0.363-  93 2.96 148 2.99 180 3.00 100 3.01 196 3.04 120 3.05  82 3.06 136 3.37
                           104 3.40 164 3.50  37 3.63  68 3.64  22 3.69  25 3.70  56 3.77  42 3.82
   6  0.930  0.351  0.863- 149 2.97  92 2.97 181 2.99 101 3.00 197 3.04  83 3.05 121 3.06 137 3.35
                           105 3.41 165 3.48  69 3.63  36 3.63  23 3.68  24 3.70  57 3.77  43 3.80
   7  0.929  0.850  0.364- 182 2.93  95 2.95 150 2.95 102 3.02 198 3.03 122 3.05  80 3.06 106 3.38
                           138 3.42 166 3.53  39 3.62  70 3.63  20 3.67  27 3.69  58 3.76  40 3.86
   8  0.929  0.851  0.862-  94 2.96 151 2.97 183 2.98 103 3.00 199 3.04  81 3.05 123 3.08 139 3.37
                           107 3.39 167 3.46  71 3.63  38 3.63  21 3.68  26 3.69  59 3.78  41 3.82
   9  0.070  0.149  0.136-  81 2.97 152 2.98 184 2.99 104 3.03 200 3.04 116 3.05  94 3.06 132 3.36
                           100 3.40 168 3.51  41 3.63  72 3.65  21 3.69  26 3.70  52 3.76  38 3.82
  10  0.071  0.148  0.638- 185 2.97  80 2.99 153 3.00 105 3.00 201 3.02 117 3.02  95 3.07 101 3.36
                           133 3.38 169 3.47  40 3.64  73 3.64  27 3.68  20 3.71  53 3.72  39 3.82
  11  0.069  0.648  0.136-  83 2.96 154 2.98 186 2.98 106 3.02 202 3.04  92 3.04 118 3.06 134 3.35
                           102 3.40 170 3.49  43 3.63  74 3.63  24 3.67  23 3.70  54 3.77  36 3.80
  12  0.070  0.649  0.637- 155 2.95  82 2.97 187 2.98 107 3.01  93 3.03 203 3.03 119 3.07 135 3.38
                           103 3.39 171 3.49  75 3.62  42 3.63  25 3.67  22 3.70  55 3.77  37 3.81
  13  0.571  0.149  0.138-  85 2.97 156 2.98 188 2.98 108 3.01 204 3.04  90 3.07 112 3.07 128 3.36
                            96 3.42 172 3.48  45 3.63  76 3.64  30 3.69  17 3.70  48 3.80  34 3.82
  14  0.571  0.149  0.634-  84 2.87 113 2.91 157 2.95 189 2.99  91 3.04 109 3.04 205 3.06 129 3.38
                           173 3.56  97 3.57  44 3.61  77 3.64 208 3.64  31 3.67  49 3.80  35 3.81
  15  0.570  0.649  0.136- 158 2.95  87 2.96 190 2.99 110 3.01 206 3.02  88 3.05 114 3.07 130 3.37
                            98 3.40 174 3.52  78 3.62  47 3.62  28 3.68  19 3.71  50 3.78  32 3.82
  16  0.570  0.649  0.637-  86 2.96 111 2.99 159 2.99 191 3.00 207 3.03  89 3.06 115 3.08 131 3.32
                            99 3.40 175 3.48  46 3.62  79 3.63  29 3.69  18 3.70  51 3.78  33 3.80
  17  0.391  0.086  0.897- 112 1.73 145 1.73 179 1.74  85 1.75  65 3.06  75 3.12  45 3.20  48 3.23
                             4 3.66  13 3.70   2 4.28
  18  0.392  0.589  0.397- 115 1.74 176 1.74 146 1.74  86 1.75  66 3.06  72 3.12  46 3.20  51 3.24
                             1 3.68  16 3.70   3 4.27
  19  0.391  0.588  0.896- 114 1.74 177 1.74 147 1.74  87 1.75  67 3.06  73 3.12  47 3.20  50 3.24
                             2 3.69  15 3.71   4 4.22
  20  0.893  0.086  0.396- 117 1.74 182 1.74  80 1.74 148 1.74  68 3.06  78 3.11  40 3.19  53 3.23
                             7 3.67  10 3.71   5 4.26
  21  0.891  0.087  0.896- 116 1.74 183 1.74 149 1.74  81 1.75  69 3.05  79 3.12  41 3.20  52 3.24
                             8 3.68   9 3.69   6 4.25
  22  0.891  0.588  0.397- 119 1.74 180 1.74 150 1.74  82 1.75  70 3.06  76 3.12  42 3.20  55 3.24
                             5 3.69  12 3.70   7 4.22
  23  0.891  0.587  0.897- 118 1.74 181 1.74 151 1.74  83 1.75  71 3.05  77 3.12  43 3.20  54 3.24
                             6 3.68  11 3.70   8 4.25
  24  0.109  0.413  0.103- 121 1.74 186 1.74 152 1.74  92 1.75  72 3.06  66 3.12  36 3.20  57 3.24
                            11 3.67   6 3.70   9 4.24
  25  0.110  0.414  0.604- 120 1.74 187 1.74 153 1.74  93 1.75  73 3.06  67 3.13  37 3.19  56 3.23
                            12 3.67   5 3.70  10 4.28
  26  0.106  0.911  0.101- 123 1.73 184 1.74 154 1.74  94 1.75  74 3.06  64 3.12  38 3.19  59 3.24
                             8 3.69   9 3.70  11 4.25
  27  0.108  0.911  0.604- 185 1.74 122 1.74 155 1.74  95 1.75  75 3.05  65 3.12  39 3.20  58 3.24
                            10 3.68   7 3.69  12 4.22
  28  0.609  0.413  0.104- 125 1.74 190 1.74 156 1.74  88 1.75  76 3.06  70 3.12  32 3.20  61 3.24
                            15 3.68   2 3.70  13 4.25
  29  0.609  0.412  0.604- 124 1.74 191 1.74 157 1.74  89 1.75  77 3.06  71 3.12  33 3.21  60 3.24
                            16 3.69   1 3.73  14 4.20
  30  0.609  0.912  0.103- 127 1.74 188 1.74 158 1.75  90 1.75  78 3.06  68 3.12  34 3.21  63 3.24
                            13 3.69   4 3.70  15 4.23
  31  0.608  0.914  0.603- 189 1.74 126 1.74 159 1.74  91 1.75  79 3.06  69 3.13  35 3.21  62 3.24
                            14 3.67   3 3.69  16 4.27
  32  0.382  0.400  0.085-  88 1.59 130 1.60 160 1.62 193 1.62  48 2.98  57 3.07  28 3.20   2 3.60
                            15 3.82
  33  0.383  0.400  0.586-  89 1.59 131 1.60 161 1.62 192 1.62  49 3.01  56 3.07  29 3.21   1 3.65
                            16 3.80
  34  0.382  0.898  0.084-  90 1.59 128 1.60 162 1.62 195 1.62  50 2.98  59 3.07  30 3.21   4 3.62
                            13 3.82
  35  0.382  0.902  0.585-  91 1.59 129 1.61 163 1.62 194 1.62  51 2.99  58 3.06  31 3.21   3 3.64
                            14 3.81
  36  0.883  0.399  0.085-  92 1.59 134 1.60 164 1.62 197 1.62  52 2.99  61 3.07  24 3.20   6 3.63
                            11 3.80
  37  0.884  0.400  0.586-  93 1.59 135 1.60 165 1.62 196 1.62  53 2.99  60 3.08  25 3.19   5 3.63
                            12 3.81
  38  0.882  0.899  0.084-  94 1.59 132 1.60 166 1.62 199 1.62  54 2.99  63 3.07  26 3.19   8 3.63
                             9 3.82
  39  0.882  0.899  0.586-  95 1.59 133 1.60 167 1.62 198 1.62  55 2.98  62 3.07  27 3.20   7 3.62
                            10 3.82
  40  0.118  0.102  0.415-  80 1.58 138 1.60 168 1.62 201 1.62  56 2.98  49 3.08  20 3.19  10 3.64
                             7 3.86
  41  0.117  0.100  0.914-  81 1.59 139 1.60 169 1.62 200 1.62  57 2.99  48 3.07  21 3.20   9 3.63
                             8 3.82
  42  0.117  0.601  0.415-  82 1.59 136 1.60 170 1.62 203 1.62  58 2.98  51 3.07  22 3.20  12 3.63
                             5 3.82
  43  0.117  0.600  0.915-  83 1.59 137 1.60 171 1.62 202 1.62  59 2.98  50 3.07  23 3.20  11 3.63
                             6 3.80
  44  0.623  0.101  0.416-  84 1.59 142 1.60 205 1.62 172 1.62  60 2.98  53 3.06  14 3.61   3 3.81

  45  0.617  0.100  0.916-  85 1.59 143 1.60 173 1.62 204 1.62  61 2.99  52 3.07  17 3.20  13 3.63
                             4 3.81
  46  0.617  0.601  0.416-  86 1.59 140 1.60 174 1.62 207 1.62  62 2.99  55 3.07  18 3.20  16 3.62
                             1 3.79
  47  0.617  0.601  0.915-  87 1.59 141 1.60 175 1.62 206 1.62  63 2.99  54 3.07  19 3.20  15 3.62
                             2 3.82
  48  0.327  0.197  0.076- 112 1.58  96 1.62 200 1.62 160 1.62  32 2.98  41 3.07  64 3.09  17 3.23
                            13 3.80   1 3.95   9 4.09
  49  0.326  0.199  0.583- 113 1.58  97 1.62 201 1.62 161 1.62  33 3.01  65 3.07  40 3.08  14 3.80
                             2 3.89  10 4.02
  50  0.327  0.697  0.077- 114 1.58  98 1.62 202 1.62 162 1.62  34 2.98  43 3.07  66 3.10  19 3.24
                            15 3.78   3 3.95  11 4.10
  51  0.328  0.700  0.577- 115 1.58 203 1.62 163 1.62  99 1.62  35 2.99  42 3.07  67 3.10  18 3.24
                            16 3.78   4 3.94  12 4.09
  52  0.828  0.197  0.078- 116 1.58 204 1.62 100 1.62 164 1.62  36 2.99  45 3.07  68 3.10  21 3.24
                             9 3.76   5 3.94  13 4.09
  53  0.832  0.198  0.578- 117 1.58 205 1.61 101 1.62 165 1.62  37 2.99  44 3.06  69 3.10  20 3.23
                            10 3.72   6 3.93  14 4.12
  54  0.827  0.697  0.077- 118 1.58 166 1.62 102 1.62 206 1.62  38 2.99  47 3.07  70 3.10  23 3.24
                            11 3.77   7 3.96  15 4.08
  55  0.827  0.697  0.578- 119 1.58 103 1.62 167 1.62 207 1.62  39 2.98  46 3.07  71 3.10  22 3.24
                            12 3.77   8 3.92  16 4.09
  56  0.173  0.304  0.423- 120 1.58 104 1.62 168 1.62 192 1.62  40 2.98  33 3.07  72 3.10  25 3.23
                             5 3.77   9 3.96   1 4.09
  57  0.172  0.303  0.922- 121 1.58 105 1.62 169 1.62 193 1.62  41 2.99  32 3.07  73 3.10  24 3.24
                             6 3.77  10 3.93   2 4.07
  58  0.172  0.803  0.422- 122 1.58 170 1.62 194 1.62 106 1.62  42 2.98  35 3.06  74 3.10  27 3.24
                             7 3.76  11 3.95   3 4.13
  59  0.172  0.801  0.922- 123 1.58 107 1.62 171 1.62 195 1.62  43 2.98  34 3.07  75 3.10  26 3.24
                             8 3.78  12 3.93   4 4.10
  60  0.673  0.303  0.424- 124 1.58 172 1.62 108 1.62 196 1.62  44 2.98  37 3.08  76 3.10  29 3.24
                             1 3.79  13 3.94   5 4.09
  61  0.672  0.302  0.923- 125 1.58 173 1.62 109 1.62 197 1.62  45 2.99  36 3.07  77 3.10  28 3.24
                             2 3.77  14 3.99   6 4.10
  62  0.672  0.803  0.423- 126 1.58 198 1.62 174 1.62 110 1.62  46 2.99  39 3.07  78 3.10  31 3.24
                             3 3.76  15 3.96   7 4.07
  63  0.672  0.802  0.922- 127 1.58 199 1.62 175 1.62 111 1.62  47 2.99  38 3.07  79 3.10  30 3.24
                             4 3.75  16 3.92   8 4.09
  64  0.320  0.080  0.194- 184 1.59 144 1.60 128 1.62  96 1.63  48 3.09  26 3.12 208 3.13   1 3.68
                            13 4.00   9 4.04
  65  0.320  0.083  0.701- 185 1.59 145 1.59 129 1.63  97 1.64  17 3.06  49 3.07  27 3.12   2 3.63
                            10 4.01  14 4.08
  66  0.322  0.583  0.198- 186 1.59 146 1.59 130 1.62  98 1.64  18 3.06  50 3.10  24 3.12   3 3.66
                            15 4.00  11 4.06
  67  0.323  0.584  0.698- 187 1.59 147 1.60 131 1.63  99 1.64  19 3.06  51 3.10  25 3.13   4 3.61
                            16 3.98  12 4.05
  68  0.822  0.082  0.198- 188 1.59 148 1.60 132 1.62 100 1.64  20 3.06  52 3.10  30 3.12   5 3.64
                             9 4.00  13 4.04
  69  0.823  0.083  0.699- 189 1.59 149 1.59 133 1.62 101 1.64  21 3.05  53 3.10  31 3.13   6 3.63
                            10 4.00  14 4.07
  70  0.822  0.582  0.198- 190 1.59 150 1.60 134 1.63 102 1.64  22 3.06  54 3.10  28 3.12   7 3.63
                            11 3.99  15 4.05
  71  0.822  0.582  0.699- 191 1.59 151 1.59 135 1.62 103 1.64  23 3.05  55 3.10  29 3.12   8 3.63
                            12 4.01  16 4.07
  72  0.178  0.419  0.302- 176 1.59 152 1.60 136 1.62 104 1.64  24 3.06  56 3.10  18 3.12   9 3.65
                             5 4.01   1 4.05
  73  0.178  0.418  0.801- 177 1.59 153 1.59 137 1.62 105 1.64  25 3.06  57 3.10  19 3.12  10 3.64
                             6 4.00   2 4.05
  74  0.174  0.917  0.300- 178 1.59 154 1.59 138 1.62 106 1.64  26 3.06  58 3.10  11 3.63   7 4.00
                             3 4.10
  75  0.177  0.917  0.802- 179 1.59 155 1.60 139 1.63 107 1.64  27 3.05  59 3.10  17 3.12  12 3.62
                             8 3.99   4 4.06
  76  0.678  0.418  0.302- 180 1.59 156 1.60 140 1.62 108 1.64  28 3.06  60 3.10  22 3.12  13 3.64
                             1 3.98   5 4.06
  77  0.677  0.417  0.802- 181 1.59 157 1.59 141 1.63 109 1.64  29 3.06  61 3.10  23 3.12  14 3.64
                             2 4.01   6 4.05
  78  0.681  0.916  0.301- 182 1.59 158 1.60 142 1.62 110 1.64  30 3.06  62 3.10  20 3.11  15 3.62
                             7 4.00   3 4.01
  79  0.677  0.918  0.801- 183 1.59 159 1.60 143 1.62 111 1.64  31 3.06  63 3.10  21 3.12  16 3.63
                             4 4.00   8 4.05
  80  0.011  0.075  0.424-  40 1.58  20 1.74  10 2.99   7 3.06
  81  0.009  0.076  0.924-  41 1.59  21 1.75   9 2.97   8 3.05
  82  0.010  0.577  0.424-  42 1.59  22 1.75  12 2.97   5 3.06
  83  0.009  0.576  0.924-  43 1.59  23 1.75  11 2.96   6 3.05
  84  0.518  0.076  0.429-  44 1.59 208 1.86  14 2.87   3 3.00
  85  0.510  0.075  0.925-  45 1.59  17 1.75  13 2.97   4 3.04
  86  0.510  0.577  0.425-  46 1.59  18 1.75  16 2.96   1 3.04
  87  0.510  0.577  0.924-  47 1.59  19 1.75  15 2.96   2 3.06
  88  0.490  0.424  0.076-  32 1.59  28 1.75   2 2.95  15 3.05
  89  0.490  0.423  0.576-  33 1.59  29 1.75   1 2.99  16 3.06
  90  0.490  0.923  0.076-  34 1.59  30 1.75   4 2.97  13 3.07
  91  0.490  0.926  0.576-  35 1.59  31 1.75   3 2.98  14 3.04
  92  0.990  0.424  0.076-  36 1.59  24 1.75   6 2.97  11 3.04
  93  0.991  0.426  0.576-  37 1.59  25 1.75   5 2.96  12 3.03
  94  0.989  0.923  0.073-  38 1.59  26 1.75   8 2.96   9 3.06
  95  0.989  0.922  0.576-  39 1.59  27 1.75   7 2.95  10 3.07
  96  0.351  0.170  0.165-  48 1.62  64 1.63   1 3.03  13 3.42
  97  0.348  0.176  0.674-  49 1.62  65 1.64   2 2.91  14 3.57
  98  0.353  0.670  0.166-  50 1.62  66 1.64   3 3.03  15 3.40
  99  0.353  0.673  0.667-  51 1.62  67 1.64   4 3.00  16 3.40
 100  0.853  0.171  0.167-  52 1.62  68 1.64   5 3.01   9 3.40
 101  0.857  0.171  0.667-  53 1.62  69 1.64   6 3.00  10 3.36
 102  0.853  0.670  0.166-  54 1.62  70 1.64   7 3.02  11 3.40
 103  0.853  0.670  0.666-  55 1.62  71 1.64   8 3.00  12 3.39
 104  0.147  0.331  0.334-  56 1.62  72 1.64   9 3.03   5 3.40
 105  0.147  0.329  0.833-  57 1.62  73 1.64  10 3.00   6 3.41
 106  0.144  0.829  0.333-  58 1.62  74 1.64  11 3.02   7 3.38
 107  0.146  0.829  0.833-  59 1.62  75 1.64  12 3.01   8 3.39
 108  0.648  0.330  0.335-  60 1.62  76 1.64  13 3.01   1 3.40
 109  0.646  0.329  0.834-  61 1.62  77 1.64  14 3.04   2 3.40
 110  0.648  0.829  0.333-  62 1.62  78 1.64  15 3.01   3 3.40
 111  0.646  0.829  0.832-  63 1.62  79 1.64  16 2.99   4 3.39
 112  0.384  0.158  0.007-  48 1.58  17 1.73  13 3.07
 113  0.388  0.157  0.519-  49 1.58 208 1.84  14 2.91
 114  0.384  0.659  0.007-  50 1.58  19 1.74  15 3.07
 115  0.384  0.660  0.507-  51 1.58  18 1.74  16 3.08
 116  0.884  0.158  0.008-  52 1.58  21 1.74   9 3.05
 117  0.889  0.158  0.508-  53 1.58  20 1.74  10 3.02
 118  0.884  0.658  0.007-  54 1.58  23 1.74  11 3.06
 119  0.884  0.658  0.507-  55 1.58  22 1.74  12 3.07
 120  0.116  0.343  0.493-  56 1.58  25 1.74   5 3.05
 121  0.116  0.342  0.993-  57 1.58  24 1.74   6 3.06
 122  0.116  0.842  0.493-  58 1.58  27 1.74   7 3.05
 123  0.114  0.839  0.992-  59 1.58  26 1.73   8 3.08
 124  0.616  0.341  0.493-  60 1.58  29 1.74   1 3.09
 125  0.616  0.342  0.994-  61 1.58  28 1.74   2 3.07
 126  0.615  0.843  0.492-  62 1.58  31 1.74   3 3.04
 127  0.615  0.841  0.992-  63 1.58  30 1.74   4 3.04
 128  0.372  0.001  0.151-  34 1.60  64 1.62  13 3.36
 129  0.372  0.005  0.652-  35 1.61  65 1.63  14 3.38
 130  0.373  0.502  0.153-  32 1.60  66 1.62  15 3.37
 131  0.374  0.504  0.653-  33 1.60  67 1.63  16 3.32
 132  0.873  0.002  0.153-  38 1.60  68 1.62   9 3.36
 133  0.874  0.001  0.655-  39 1.60  69 1.62  10 3.38
 134  0.873  0.502  0.153-  36 1.60  70 1.63  11 3.35
 135  0.874  0.502  0.655-  37 1.60  71 1.62  12 3.38
 136  0.127  0.499  0.347-  42 1.60  72 1.62   5 3.37
 137  0.126  0.497  0.847-  43 1.60  73 1.62   6 3.35
 138  0.128  0.000  0.346-  40 1.60  74 1.62   7 3.42
 139  0.127  0.998  0.846-  41 1.60  75 1.63   8 3.37
 140  0.626  0.498  0.348-  46 1.60  76 1.62   1 3.34
 141  0.626  0.498  0.847-  47 1.60  77 1.63   2 3.37
 142  0.632  0.999  0.346-  44 1.60  78 1.62   3 3.40
 143  0.627  0.998  0.847-  45 1.60  79 1.62   4 3.36
 144  0.372  0.135  0.310-  64 1.60 208 1.81   1 2.98
 145  0.372  0.133  0.816-  65 1.59  17 1.73   2 3.01
 146  0.373  0.635  0.314-  66 1.59  18 1.74   3 3.01
 147  0.373  0.636  0.814-  67 1.60  19 1.74   4 2.95
 148  0.872  0.134  0.314-  68 1.60  20 1.74   5 2.99
 149  0.872  0.135  0.815-  69 1.59  21 1.74   6 2.97
 150  0.873  0.635  0.314-  70 1.60  22 1.74   7 2.95
 151  0.872  0.635  0.815-  71 1.59  23 1.74   8 2.97
 152  0.128  0.366  0.186-  72 1.60  24 1.74   9 2.98
 153  0.128  0.366  0.686-  73 1.59  25 1.74  10 3.00
 154  0.123  0.864  0.184-  74 1.59  26 1.74  11 2.98
 155  0.127  0.863  0.686-  75 1.60  27 1.74  12 2.95
 156  0.627  0.365  0.187-  76 1.60  28 1.74  13 2.98
 157  0.627  0.365  0.686-  77 1.59  29 1.74  14 2.95
 158  0.630  0.863  0.185-  78 1.60  30 1.75  15 2.95
 159  0.627  0.866  0.686-  79 1.60  31 1.74  16 2.99
 160  0.363  0.319  0.125-  32 1.62  48 1.62   1 3.48
 161  0.362  0.320  0.627-  33 1.62  49 1.62   2 3.50
 162  0.363  0.819  0.126-  34 1.62  50 1.62   3 3.48
 163  0.363  0.821  0.625-  51 1.62  35 1.62   4 3.52
 164  0.864  0.319  0.126-  36 1.62  52 1.62   5 3.50
 165  0.868  0.319  0.627-  37 1.62  53 1.62   6 3.48
 166  0.863  0.819  0.125-  38 1.62  54 1.62   7 3.53
 167  0.863  0.818  0.627-  39 1.62  55 1.62   8 3.46
 168  0.137  0.182  0.375-  40 1.62  56 1.62   9 3.51
 169  0.136  0.181  0.873-  41 1.62  57 1.62  10 3.47
 170  0.137  0.682  0.374-  42 1.62  58 1.62  11 3.49
 171  0.136  0.680  0.873-  43 1.62  59 1.62  12 3.49
 172  0.639  0.182  0.375-  44 1.62  60 1.62  13 3.48
 173  0.636  0.181  0.875-  45 1.62  61 1.62  14 3.56
 174  0.636  0.681  0.375-  46 1.62  62 1.62  15 3.52
 175  0.636  0.681  0.873-  47 1.62  63 1.62  16 3.48
 176  0.298  0.470  0.344-  72 1.59  18 1.74   1 2.99
 177  0.298  0.470  0.844-  73 1.59  19 1.74   2 2.99
 178  0.295  0.966  0.341-  74 1.59 208 1.81   3 3.00
 179  0.297  0.967  0.844-  75 1.59  17 1.74   4 2.98
 180  0.797  0.469  0.344-  76 1.59  22 1.74   5 3.00
 181  0.797  0.468  0.844-  77 1.59  23 1.74   6 2.99
 182  0.801  0.966  0.343-  78 1.59  20 1.74   7 2.93
 183  0.797  0.969  0.843-  79 1.59  21 1.74   8 2.98
 184  0.200  0.029  0.153-  64 1.59  26 1.74   9 2.99
 185  0.201  0.030  0.658-  65 1.59  27 1.74  10 2.97
 186  0.202  0.532  0.156-  66 1.59  24 1.74  11 2.98
 187  0.203  0.532  0.656-  67 1.59  25 1.74  12 2.98
 188  0.702  0.031  0.156-  68 1.59  30 1.74  13 2.98
 189  0.703  0.032  0.656-  69 1.59  31 1.74  14 2.99
 190  0.702  0.531  0.157-  70 1.59  28 1.74  15 2.99
 191  0.702  0.531  0.656-  71 1.59  29 1.74  16 3.00
 192  0.295  0.351  0.479-  56 1.62  33 1.62   1 3.04
 193  0.294  0.349  0.978-  57 1.62  32 1.62   2 3.01
 194  0.294  0.851  0.478-  58 1.62  35 1.62   3 3.05
 195  0.294  0.848  0.977-  59 1.62  34 1.62   4 3.03
 196  0.795  0.350  0.480-  60 1.62  37 1.62   5 3.04
 197  0.794  0.349  0.978-  61 1.62  36 1.62   6 3.04
 198  0.794  0.850  0.479-  62 1.62  39 1.62   7 3.03
 199  0.793  0.850  0.978-  63 1.62  38 1.62   8 3.04
 200  0.205  0.151  0.021-  48 1.62  41 1.62   9 3.04
 201  0.205  0.152  0.523-  49 1.62  40 1.62  10 3.02
 202  0.205  0.650  0.022-  50 1.62  43 1.62  11 3.04
 203  0.206  0.651  0.522-  51 1.62  42 1.62  12 3.03
 204  0.706  0.150  0.022-  52 1.62  45 1.62  13 3.04
 205  0.711  0.151  0.522-  53 1.61  44 1.62  14 3.06
 206  0.705  0.651  0.021-  54 1.62  47 1.62  15 3.02
 207  0.706  0.650  0.522-  55 1.62  46 1.62  16 3.03
 208  0.393  0.090  0.399- 178 1.81 144 1.81 113 1.84  84 1.86  64 3.13  14 3.64   3 3.67   1 4.26



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)
     0.429968071  0.352274958  0.362240335
     0.429761137  0.351801685  0.864493782
     0.432173459  0.854013561  0.363240207
     0.430503740  0.850998354  0.863477299
     0.930157601  0.351475940  0.363393746
     0.929838422  0.351142554  0.862825891
     0.929066254  0.850419137  0.364218619
     0.929074760  0.850750829  0.861688609
     0.069579981  0.148835445  0.136160595
     0.070976167  0.148280535  0.637553816
     0.069008661  0.647549944  0.136259212
     0.070271283  0.648845816  0.636672159
     0.570667855  0.148586105  0.138114684
     0.570633688  0.149019400  0.633998129
     0.570090168  0.648708161  0.136242896
     0.569573147  0.648709250  0.637176490
     0.391128823  0.085580025  0.897387757
     0.391511750  0.588666269  0.396913684
     0.391050123  0.588114132  0.896079822
     0.892721546  0.086383617  0.396169210
     0.890932136  0.087176595  0.896461142
     0.891232734  0.587746089  0.396513951
     0.890795681  0.587055902  0.896622908
     0.108836152  0.412788709  0.103303743
     0.109596203  0.413931849  0.603652352
     0.106341933  0.910649205  0.101394273
     0.107850591  0.911328629  0.603706800
     0.608602910  0.412667792  0.104062500
     0.608767756  0.411979440  0.603845273
     0.608920764  0.911621366  0.103086766
     0.608464338  0.914010044  0.603236828
     0.382467182  0.399577736  0.084666123
     0.382824539  0.400391177  0.585587856
     0.382173874  0.898433496  0.084103331
     0.382148213  0.902069389  0.584673890
     0.882581796  0.399350314  0.084964403
     0.884445418  0.400190791  0.586050805
     0.881826647  0.899190327  0.083953163
     0.882473864  0.898915178  0.585923900
     0.118322324  0.101860221  0.415379503
     0.116673356  0.100173283  0.913886315
     0.117372054  0.601424649  0.414867124
     0.116730854  0.599809319  0.914826025
     0.623206256  0.100884253  0.415613809
     0.617143864  0.100177985  0.915675707
     0.617171454  0.600540022  0.415812818
     0.616927094  0.600523380  0.914780038
     0.326763952  0.197352274  0.076249866
     0.326309442  0.199188984  0.582821774
     0.327067795  0.697197037  0.076924731
     0.327543446  0.699507694  0.577335728
     0.827666599  0.197232510  0.077606960
     0.832447324  0.197821014  0.578436134
     0.827141915  0.697382535  0.077111021
     0.827454484  0.696802810  0.577637998
     0.172962134  0.303880358  0.422953206
     0.172314602  0.302594340  0.922153515
     0.172013151  0.803476844  0.422478127
     0.171734664  0.801168775  0.921893802
     0.673439913  0.302883783  0.423632585
     0.672119103  0.302413777  0.923158740
     0.672352995  0.802703725  0.423012732
     0.671644248  0.802259825  0.921633647
     0.319952782  0.080406938  0.194396274
     0.320426473  0.083277344  0.700704928
     0.322385267  0.582677157  0.198140989
     0.323148618  0.584150807  0.698093158
     0.822236610  0.082077763  0.198258558
     0.823307914  0.082685624  0.698853044
     0.822221919  0.582448550  0.198229870
     0.822464495  0.581944308  0.698830738
     0.177933479  0.418638273  0.301793013
     0.177711475  0.417719033  0.801388473
     0.174418791  0.916653292  0.299866039
     0.177158698  0.916619333  0.801552463
     0.677583878  0.417822598  0.302333345
     0.677244228  0.417250133  0.802118465
     0.680773224  0.916396756  0.300891070
     0.677218620  0.917546618  0.801139326
     0.010874866  0.075472425  0.423752598
     0.009390374  0.075548778  0.923564589
     0.009957533  0.576819551  0.424304538
     0.009393358  0.575612121  0.924373860
     0.517812534  0.075833270  0.428506551
     0.509865386  0.074717616  0.925345910
     0.509764356  0.576599270  0.425366747
     0.509598902  0.576681803  0.924374546
     0.490071650  0.424341077  0.075569481
     0.490104123  0.423129368  0.575844635
     0.490070446  0.922702609  0.075660255
     0.490086607  0.926289616  0.576074426
     0.990073676  0.423955938  0.075544488
     0.991352183  0.426000375  0.575740196
     0.988556917  0.923069948  0.073357354
     0.989388215  0.922443636  0.575538858
     0.351014342  0.169838152  0.164643579
     0.347628725  0.175782380  0.673970550
     0.353211523  0.670352702  0.165783433
     0.353363839  0.672691168  0.666512545
     0.853240489  0.170634304  0.166839947
     0.856756866  0.170732291  0.667333937
     0.852546633  0.670476974  0.166127947
     0.853432076  0.669504105  0.666252327
     0.147294947  0.330693273  0.333943161
     0.147227066  0.329441413  0.833129410
     0.144233630  0.829477066  0.332907746
     0.145542830  0.828679071  0.833450842
     0.647699493  0.329995134  0.334777835
     0.646372556  0.329401889  0.834248887
     0.648393261  0.829057169  0.333498620
     0.645953390  0.828902019  0.832424665
     0.384270805  0.157540690  0.007433102
     0.388182281  0.157067194  0.519404487
     0.383808645  0.658617319  0.006635162
     0.384323726  0.660099324  0.507331817
     0.884339652  0.157615366  0.007553357
     0.888647425  0.157581359  0.508194101
     0.884058928  0.657796520  0.007362093
     0.884133369  0.658159976  0.507271874
     0.115895415  0.342836637  0.492704340
     0.115923018  0.342266006  0.992531516
     0.115559101  0.842294170  0.492938124
     0.114474409  0.839365625  0.991740797
     0.615899691  0.341041113  0.493202427
     0.615905344  0.342080200  0.993562757
     0.614859495  0.842807819  0.492105310
     0.614849273  0.841476399  0.991636453
     0.372244748  0.001054852  0.151023158
     0.371964143  0.004659118  0.651975150
     0.372789374  0.501759919  0.152732697
     0.374471133  0.503996836  0.652807258
     0.873241333  0.001807277  0.152750233
     0.873884277  0.001418516  0.654800804
     0.873039400  0.501785591  0.152971939
     0.873986192  0.501535735  0.654960219
     0.126862661  0.499102426  0.346569328
     0.126159709  0.497357403  0.846797604
     0.127920889  0.000161059  0.346487887
     0.126669090  0.997869749  0.846150101
     0.626279566  0.497950005  0.347566140
     0.626352774  0.497983675  0.846925237
     0.632493317  0.999250065  0.346023506
     0.626774058  0.998164172  0.847033227
     0.372093174  0.134789292  0.310153118
     0.371957114  0.133449141  0.815811959
     0.373187855  0.635453829  0.313771693
     0.373340996  0.636095149  0.813847469
     0.872322561  0.134146845  0.313964199
     0.872349272  0.135372257  0.814589505
     0.872731522  0.635202199  0.313943865
     0.872261988  0.635064201  0.814556608
     0.127782346  0.365531454  0.186018390
     0.127810003  0.365920844  0.685760025
     0.123456943  0.863520570  0.184312256
     0.126864831  0.863378908  0.685808784
     0.626684392  0.365093311  0.186667066
     0.627274326  0.364617662  0.686442747
     0.629664950  0.863477498  0.185143142
     0.626953962  0.866032243  0.685505837
     0.363468449  0.318863123  0.125396598
     0.362320714  0.320397571  0.627017867
     0.362815546  0.818673001  0.125852474
     0.362698356  0.820983300  0.625203351
     0.863975075  0.318782078  0.126003241
     0.868329067  0.319294044  0.626924820
     0.863298965  0.818809328  0.125132539
     0.863368621  0.818303193  0.626813600
     0.137290430  0.182448024  0.374549100
     0.135628106  0.181043220  0.873249936
     0.136599475  0.682049177  0.374036551
     0.135817759  0.679726987  0.873166866
     0.638856989  0.181555455  0.374553694
     0.635640700  0.181011562  0.875043905
     0.636231371  0.681264293  0.375115417
     0.635890767  0.680769104  0.873402905
     0.297857666  0.470073247  0.344246649
     0.297655839  0.469574337  0.843642075
     0.294523047  0.966472745  0.340846256
     0.297203943  0.967072206  0.844351461
     0.797498240  0.469222413  0.343979843
     0.797226018  0.468451784  0.844167727
     0.800904918  0.966417005  0.343113628
     0.797206332  0.968538074  0.843386265
     0.200233090  0.028894967  0.152690818
     0.200706783  0.030314893  0.658038171
     0.202394723  0.531537211  0.156228339
     0.203274148  0.532340971  0.655824671
     0.702264863  0.030523676  0.155868222
     0.703227971  0.032031745  0.655509845
     0.702326587  0.531199511  0.156664224
     0.702493373  0.530530647  0.656144400
     0.294886403  0.350652423  0.478665131
     0.294233318  0.349230383  0.977751554
     0.293997990  0.851447785  0.477542052
     0.293807244  0.848243673  0.977320227
     0.795300780  0.350296431  0.479817402
     0.794111027  0.349033803  0.978337113
     0.794050372  0.849507820  0.479441957
     0.793300821  0.849672316  0.977511906
     0.204978605  0.150837663  0.020600274
     0.205269338  0.151803064  0.522710738
     0.205157067  0.650078549  0.021581010
     0.205612301  0.651498403  0.521606195
     0.705783373  0.150246983  0.022279942
     0.711365219  0.151122566  0.521948986
     0.705193735  0.650682644  0.021492192
     0.705523536  0.649965400  0.522333249
     0.392665395  0.089693820  0.399091343

  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: KPOINTS created by Atomic Simulation Env

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 =   4477   max aug-charges    IRDMAX=  18786
   dimension x,y,z NGX =    84 NGY =   90 NGZ =   90
   dimension x,y,z NGXF=   168 NGYF=  180 NGZF=  180
   support grid    NGXF=   168 NGYF=  180 NGZF=  180
   ions per type =              16  15  48 128   1
   NGX,Y,Z   is equivalent  to a cutoff of   9.53,  9.68,  9.31 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  19.06, 19.35, 18.62 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   K Al Si  O Fe                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  27.24 28.75 29.89*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    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   =     2    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=fast      Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   FOCKCORR=     1    mode to apply convergence corrections
   LFOCKACE=     T    use Adeptively-Compressed-Exchange operator
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    0.3850 exact exchange contribution
   HFSCREEN=    0.2000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.2000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.6150 LDA exchange part
   AGGAX   =    0.6150 GGA exchange part
   ALDAC   =    1.0000 LDA correlation
   AGGAC   =    1.0000 GGA correlation
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
   NBANDSGWLOW=     1    first orbital included in HF term
   NBLOCK_FOCK=    64    blocking factor in FOCK_ACC

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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 conjugate gradient relaxation of ions
   using selective dynamics as specified on POSCAR
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (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 of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430



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

  length of vectors


 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000

 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000

 position of ions in fractional coordinates (direct lattice) 
   0.42996807  0.35227496  0.36224033
   0.42976114  0.35180169  0.86449378
   0.43217346  0.85401356  0.36324021
   0.43050374  0.85099835  0.86347730
   0.93015760  0.35147594  0.36339375
   0.92983842  0.35114255  0.86282589
   0.92906625  0.85041914  0.36421862
   0.92907476  0.85075083  0.86168861
   0.06957998  0.14883544  0.13616060
   0.07097617  0.14828053  0.63755382
   0.06900866  0.64754994  0.13625921
   0.07027128  0.64884582  0.63667216
   0.57066785  0.14858611  0.13811468
   0.57063369  0.14901940  0.63399813
   0.57009017  0.64870816  0.13624290
   0.56957315  0.64870925  0.63717649
   0.39112882  0.08558003  0.89738776
   0.39151175  0.58866627  0.39691368
   0.39105012  0.58811413  0.89607982
   0.89272155  0.08638362  0.39616921
   0.89093214  0.08717660  0.89646114
   0.89123273  0.58774609  0.39651395
   0.89079568  0.58705590  0.89662291
   0.10883615  0.41278871  0.10330374
   0.10959620  0.41393185  0.60365235
   0.10634193  0.91064921  0.10139427
   0.10785059  0.91132863  0.60370680
   0.60860291  0.41266779  0.10406250
   0.60876776  0.41197944  0.60384527
   0.60892076  0.91162137  0.10308677
   0.60846434  0.91401004  0.60323683
   0.38246718  0.39957774  0.08466612
   0.38282454  0.40039118  0.58558786
   0.38217387  0.89843350  0.08410333
   0.38214821  0.90206939  0.58467389
   0.88258180  0.39935031  0.08496440
   0.88444542  0.40019079  0.58605081
   0.88182665  0.89919033  0.08395316
   0.88247386  0.89891518  0.58592390
   0.11832232  0.10186022  0.41537950
   0.11667336  0.10017328  0.91388632
   0.11737205  0.60142465  0.41486712
   0.11673085  0.59980932  0.91482603
   0.62320626  0.10088425  0.41561381
   0.61714386  0.10017798  0.91567571
   0.61717145  0.60054002  0.41581282
   0.61692709  0.60052338  0.91478004
   0.32676395  0.19735227  0.07624987
   0.32630944  0.19918898  0.58282177
   0.32706780  0.69719704  0.07692473
   0.32754345  0.69950769  0.57733573
   0.82766660  0.19723251  0.07760696
   0.83244732  0.19782101  0.57843613
   0.82714192  0.69738253  0.07711102
   0.82745448  0.69680281  0.57763800
   0.17296213  0.30388036  0.42295321
   0.17231460  0.30259434  0.92215351
   0.17201315  0.80347684  0.42247813
   0.17173466  0.80116877  0.92189380
   0.67343991  0.30288378  0.42363259
   0.67211910  0.30241378  0.92315874
   0.67235300  0.80270373  0.42301273
   0.67164425  0.80225983  0.92163365
   0.31995278  0.08040694  0.19439627
   0.32042647  0.08327734  0.70070493
   0.32238527  0.58267716  0.19814099
   0.32314862  0.58415081  0.69809316
   0.82223661  0.08207776  0.19825856
   0.82330791  0.08268562  0.69885304
   0.82222192  0.58244855  0.19822987
   0.82246450  0.58194431  0.69883074
   0.17793348  0.41863827  0.30179301
   0.17771148  0.41771903  0.80138847
   0.17441879  0.91665329  0.29986604
   0.17715870  0.91661933  0.80155246
   0.67758388  0.41782260  0.30233334
   0.67724423  0.41725013  0.80211847
   0.68077322  0.91639676  0.30089107
   0.67721862  0.91754662  0.80113933
   0.01087487  0.07547242  0.42375260
   0.00939037  0.07554878  0.92356459
   0.00995753  0.57681955  0.42430454
   0.00939336  0.57561212  0.92437386
   0.51781253  0.07583327  0.42850655
   0.50986539  0.07471762  0.92534591
   0.50976436  0.57659927  0.42536675
   0.50959890  0.57668180  0.92437455
   0.49007165  0.42434108  0.07556948
   0.49010412  0.42312937  0.57584463
   0.49007045  0.92270261  0.07566025
   0.49008661  0.92628962  0.57607443
   0.99007368  0.42395594  0.07554449
   0.99135218  0.42600037  0.57574020
   0.98855692  0.92306995  0.07335735
   0.98938822  0.92244364  0.57553886
   0.35101434  0.16983815  0.16464358
   0.34762872  0.17578238  0.67397055
   0.35321152  0.67035270  0.16578343
   0.35336384  0.67269117  0.66651254
   0.85324049  0.17063430  0.16683995
   0.85675687  0.17073229  0.66733394
   0.85254663  0.67047697  0.16612795
   0.85343208  0.66950411  0.66625233
   0.14729495  0.33069327  0.33394316
   0.14722707  0.32944141  0.83312941
   0.14423363  0.82947707  0.33290775
   0.14554283  0.82867907  0.83345084
   0.64769949  0.32999513  0.33477783
   0.64637256  0.32940189  0.83424889
   0.64839326  0.82905717  0.33349862
   0.64595339  0.82890202  0.83242467
   0.38427081  0.15754069  0.00743310
   0.38818228  0.15706719  0.51940449
   0.38380864  0.65861732  0.00663516
   0.38432373  0.66009932  0.50733182
   0.88433965  0.15761537  0.00755336
   0.88864743  0.15758136  0.50819410
   0.88405893  0.65779652  0.00736209
   0.88413337  0.65815998  0.50727187
   0.11589541  0.34283664  0.49270434
   0.11592302  0.34226601  0.99253152
   0.11555910  0.84229417  0.49293812
   0.11447441  0.83936563  0.99174080
   0.61589969  0.34104111  0.49320243
   0.61590534  0.34208020  0.99356276
   0.61485949  0.84280782  0.49210531
   0.61484927  0.84147640  0.99163645
   0.37224475  0.00105485  0.15102316
   0.37196414  0.00465912  0.65197515
   0.37278937  0.50175992  0.15273270
   0.37447113  0.50399684  0.65280726
   0.87324133  0.00180728  0.15275023
   0.87388428  0.00141852  0.65480080
   0.87303940  0.50178559  0.15297194
   0.87398619  0.50153573  0.65496022
   0.12686266  0.49910243  0.34656933
   0.12615971  0.49735740  0.84679760
   0.12792089  0.00016106  0.34648789
   0.12666909  0.99786975  0.84615010
   0.62627957  0.49795001  0.34756614
   0.62635277  0.49798367  0.84692524
   0.63249332  0.99925006  0.34602351
   0.62677406  0.99816417  0.84703323
   0.37209317  0.13478929  0.31015312
   0.37195711  0.13344914  0.81581196
   0.37318785  0.63545383  0.31377169
   0.37334100  0.63609515  0.81384747
   0.87232256  0.13414685  0.31396420
   0.87234927  0.13537226  0.81458950
   0.87273152  0.63520220  0.31394387
   0.87226199  0.63506420  0.81455661
   0.12778235  0.36553145  0.18601839
   0.12781000  0.36592084  0.68576002
   0.12345694  0.86352057  0.18431226
   0.12686483  0.86337891  0.68580878
   0.62668439  0.36509331  0.18666707
   0.62727433  0.36461766  0.68644275
   0.62966495  0.86347750  0.18514314
   0.62695396  0.86603224  0.68550584
   0.36346845  0.31886312  0.12539660
   0.36232071  0.32039757  0.62701787
   0.36281555  0.81867300  0.12585247
   0.36269836  0.82098330  0.62520335
   0.86397508  0.31878208  0.12600324
   0.86832907  0.31929404  0.62692482
   0.86329897  0.81880933  0.12513254
   0.86336862  0.81830319  0.62681360
   0.13729043  0.18244802  0.37454910
   0.13562811  0.18104322  0.87324994
   0.13659948  0.68204918  0.37403655
   0.13581776  0.67972699  0.87316687
   0.63885699  0.18155545  0.37455369
   0.63564070  0.18101156  0.87504390
   0.63623137  0.68126429  0.37511542
   0.63589077  0.68076910  0.87340291
   0.29785767  0.47007325  0.34424665
   0.29765584  0.46957434  0.84364208
   0.29452305  0.96647275  0.34084626
   0.29720394  0.96707221  0.84435146
   0.79749824  0.46922241  0.34397984
   0.79722602  0.46845178  0.84416773
   0.80090492  0.96641701  0.34311363
   0.79720633  0.96853807  0.84338626
   0.20023309  0.02889497  0.15269082
   0.20070678  0.03031489  0.65803817
   0.20239472  0.53153721  0.15622834
   0.20327415  0.53234097  0.65582467
   0.70226486  0.03052368  0.15586822
   0.70322797  0.03203174  0.65550985
   0.70232659  0.53119951  0.15666422
   0.70249337  0.53053065  0.65614440
   0.29488640  0.35065242  0.47866513
   0.29423332  0.34923038  0.97775155
   0.29399799  0.85144779  0.47754205
   0.29380724  0.84824367  0.97732023
   0.79530078  0.35029643  0.47981740
   0.79411103  0.34903380  0.97833711
   0.79405037  0.84950782  0.47944196
   0.79330082  0.84967232  0.97751191
   0.20497861  0.15083766  0.02060027
   0.20526934  0.15180306  0.52271074
   0.20515707  0.65007855  0.02158101
   0.20561230  0.65149840  0.52160619
   0.70578337  0.15024698  0.02227994
   0.71136522  0.15112257  0.52194899
   0.70519374  0.65068264  0.02149219
   0.70552354  0.64996540  0.52233325
   0.39266539  0.08969382  0.39909134

 position of ions in cartesian coordinates  (Angst):
   3.59283126  2.65190852  4.98360336
   1.59816824 -1.02268364 11.89346878
   1.81404904 10.18902875  4.99735933
  -0.18488680  6.49093817 11.87948429
  10.91919925  2.63147177  4.99947168
   8.93358509 -1.02041570 11.87052240
   9.10288076 10.12783659  5.01082005
   7.12745932  6.50027733 11.85487598
  -0.05706914  1.24372233  1.87326019
  -2.02453743 -2.42581596  8.77129086
  -1.86206286  8.74195148  1.87461693
  -3.83426345  5.10740057  8.75916126
   7.27730260  1.22570429  1.90014401
   5.30718668 -2.38874219  8.72237269
   5.47496608  8.75948620  1.87439246
   3.47928980  5.10166444  8.76609971
   1.86049028 -5.26593413 12.34601509
   2.04039636  5.95323380  5.46062981
   0.05453885  2.29999946 12.32802087
  11.19544996 -1.59393199  5.45038754
   9.18082689 -5.23516102 12.33326697
   9.36650036  5.94231633  5.45513038
   7.37775825  2.28012168 12.33549250
  -0.30222851  5.45259288  1.42122461
  -2.28098661  1.81621522  8.30488380
  -2.12434827 12.95264389  1.39495465
  -4.09826304  9.29495291  8.30563287
   7.01706959  5.44523423  1.43166338
   5.03843361  1.78544898  8.30753795
   5.22850557 12.95490318  1.41823950
   3.22822727  9.33870391  8.29916713
   3.82817636  5.39003801  1.16481335
   1.84243143  1.74451783  8.05635741
   2.02937188 12.89522085  1.15707060
   0.02924356  9.29470492  8.04378332
  11.15478188  5.38444031  1.16891700
   9.19035371  1.73812424  8.06272654
   9.34744595 12.90769752  1.15500463
   7.36570517  9.23814883  8.06098061
  -0.28193343 -1.50149151  5.71467749
  -2.27848220 -5.16697494 12.57299774
  -2.09311529  6.01397915  5.70762832
  -4.08092062  2.33896925 12.58592601
   7.11749534 -1.51787762  5.71790100
   5.04658343 -5.17997045 12.59761570
   5.22866980  5.99377190  5.72063892
   3.24485614  2.35004206 12.58529333
   3.77385430  2.41071909  1.04902478
   1.75010520 -1.26067246  8.01830240
   1.97532432  9.92173571  1.05830939
  -0.01205309  6.30245792  7.94282689
  11.10741501  2.39900870  1.06769531
   9.18765251 -1.24921789  7.95796597
   9.30029383  9.92316466  1.06087232
   7.32047723  6.25957859  7.94698544
  -0.23910765  1.48089239  5.81887442
  -2.22518114 -2.18362650 12.68673560
  -2.05053415  8.99657273  5.81233841
  -4.02837452  5.31511308 12.68316254
   7.09407624  1.46094648  5.82822113
   5.09390656 -2.19368175 12.70056522
   5.28039865  8.98104398  5.81969336
   3.29269473  5.33341838 12.67958341
   3.62637389 -0.21044621  2.67445072
   1.61354517 -3.86437225  9.64010657
   1.83811034  7.31462474  2.72596948
  -0.14021643  3.68611163  9.60417456
  10.96377794 -0.21352532  2.72758696
   8.99053195 -3.85974713  9.61462886
   9.16147889  7.31053826  2.72719229
   7.18007175  3.64754764  9.61432198
  -0.09874219  4.09117320  4.15198565
  -2.08147075  0.42928396 11.02528322
  -1.93629949 11.59367551  4.12547487
  -3.88712147  7.92982955 11.02753935
   7.22222040  4.07496273  4.15941939
   5.23576653  0.41690289 11.03532625
   5.47894355 11.58233328  4.13957697
   3.43734731  7.94678946 11.02185552
  -1.79429067 -1.95941381  5.82987223
  -3.79996065 -5.60791388 12.70614878
  -3.61563484  5.57509079  5.83746567
  -5.60421908  1.90540799 12.71728250
   5.61247418 -1.98870151  5.89527582
   3.52821355 -5.63341897 12.73065570
   3.70340379  5.56402222  5.85207925
   1.72022789  1.92148733 12.71729194
   5.35155634  5.82881747  1.03966424
   3.37091185  2.15756736  7.92231284
   3.55621757 13.32179647  1.04091307
   1.55749871  9.72168741  7.92547424
  12.67836344  5.82320881  1.03932038
  10.70456163  2.20150003  7.92087600
  10.86715121 13.34413587  1.00923039
   8.88853563  9.66776785  7.91810605
   3.87741928  1.35154681  2.26512128
   1.78499934 -2.27819940  9.27230232
   2.10236998  8.86923936  2.28080308
   0.10889283  5.24805683  9.16969713
  11.22374025  1.34748022  2.29533832
   9.28855131 -2.30567454  9.18099762
   9.41610511  8.86859231  2.28554281
   7.44769527  5.20203449  9.16611712
  -0.35845788  2.53402142  4.59429859
  -2.33610639 -1.12988119 11.46196634
  -2.19568037 10.04157326  4.58005362
  -4.16017356  6.37458744 11.46638852
   6.97196188  2.51742899  4.60578180
   4.97236499 -1.13864998 11.47736780
   5.18971902 10.03094485  4.58818271
   3.17440212  6.38543300 11.45227065
   5.03287246  2.31459282  0.10226259
   3.05997895 -1.43096349  7.14582474
   3.22452850  9.85488695  0.09128474
   1.23957962  6.22106320  6.97973225
  12.35842594  2.31483758  0.10391701
  10.43472438 -1.34137350  6.99159531
  10.55355761  9.83723687  0.10128567
   8.56930475  6.19233978  6.97890757
  -1.49230534  1.55733502  6.77849142
  -3.47355223 -2.10100435 13.65497687
  -3.29706873  9.06574982  6.78170775
  -5.28205282  5.37943653 13.64409838
   5.83753857  1.52669946  6.78534396
   3.84805634 -2.11132839 13.66916441
   4.01942793  9.07955458  6.77025013
   2.04154191  5.41193722 13.64266284
   4.85042453 -1.08691611  2.07773527
   2.84516122 -4.69069284  8.96969563
   3.04821719  6.42948130  2.10125463
   1.08011079  2.81155139  8.98114354
  12.18075173 -1.08821340  2.10149589
  10.19904070 -4.76005337  9.00857020
  10.37612931  6.42812035  2.10454606
   8.39861676  2.75882388  9.01076339
  -1.31447666  4.97411852  4.76800594
  -3.30378866  1.29519150 11.65000962
   0.49839950 -2.52764733  4.76688549
  -5.09646365  8.82590228 11.64110144
   6.00246629  4.94951133  4.78171980
   4.02156870  1.30367650 11.65176556
   4.29407910 12.49860287  4.76049667
   2.22579989  8.82388075 11.65325125
   3.73497670 -0.23798415  4.26700169
   1.73095901 -3.95047751 11.22371759
   1.93339741  7.26386395  4.31678505
  -0.05136205  3.62193287 11.19669068
  11.05081698 -0.27547302  4.31943350
   9.05992055 -3.91263405 11.20689940
   9.25222592  7.25882310  4.31915375
   7.25901969  3.60125281 11.20644681
  -0.18272477  4.13802062  2.55919008
  -2.16708912  0.49474130  9.43449869
  -2.03294269 11.63852086  2.53571756
  -3.97283679  7.97444204  9.43516950
   7.12548423  4.12669580  2.56811439
   5.15233808  0.47016066  9.44389139
   5.38015681 11.63180605  2.54714866
   3.34540584  8.01655119  9.43100163
   3.67889515  3.87895245  1.72517207
   1.66572659  0.23916570  8.62634016
   1.86734306 11.39104359  1.73144388
  -0.12451115  7.77950146  8.60137654
  11.00949285  3.87330408  1.73351810
   9.08338740  0.22325188  8.62506005
   9.20208275 11.39835047  1.72153921
   7.21386197  7.72744377  8.62352991
  -0.13224759  0.00841694  5.15294397
  -2.13077825 -3.65424092 12.01393356
  -1.93976193  7.52444105  5.14589247
  -3.92379152  3.84485278 12.01279070
   7.21919102 -0.00503777  5.15300718
   5.18769147 -3.66781659 12.03861448
   5.37868133  7.50476118  5.16073521
   3.39787895  3.85879907 12.01603806
   1.30447301  4.55457991  4.73605116
  -0.67867997  0.90047165 11.60659671
  -0.51877984 12.04354932  4.68926948
  -2.47996610  8.37594699 11.61635625
   8.62862164  4.54373453  4.73238052
   6.64227089  0.87975398 11.61382849
   6.89121140 12.02615474  4.72046336
   4.84391097  8.40503650 11.60307734
   2.22346261 -0.68047393  2.10067848
   0.21967335 -4.34919073  9.05310901
   0.43071331  6.85170394  2.14934672
  -1.54208791  3.21571632  9.02265628
   9.56004374 -0.67918529  2.14439233
   7.58575204 -4.30491325  9.01832500
   7.75449252  6.84344325  2.15534350
   5.77701569  3.18616061  9.02705503
   1.15758513  1.77737243  6.58534383
  -0.82762781 -1.88836019 13.45163821
  -0.65470024  9.31581146  6.56989281
  -2.62946654  5.61823140 13.44570413
   8.48565613  1.76360560  6.60119646
   6.49425568 -1.89559185 13.45969417
   6.67080516  9.27276786  6.59603119
   4.68249882  5.63831362 13.44834120
   2.37802215  2.11765513  0.28341293
   0.38603601 -1.53426027  7.19131123
   0.57861632  9.61735803  0.29690563
  -1.40432058  5.98750285  7.17611523
   9.71056476  2.09650832  0.30652135
   7.80610947 -1.53893026  7.18083125
   7.90262131  9.62709010  0.29568369
   5.92230596  5.95914277  7.18611785
   3.84581649 -1.56549546  5.49058944



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


 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         1762
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0   225807. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      58464. kBytes
   fftplans  :       4931. kBytes
   grid      :      61476. kBytes
   one-center:       6469. kBytes
   HF        :        324. kBytes
   wavefun   :      64143. kBytes

     INWAV:  cpu time      7.2661: real time     17.8755
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 57   NGZ = 59
  (NGX  =168   NGY  =180   NGZ  =180)
  gives a total of 184965 points

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


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


 Maximum index for non-local projection operator         4314
 Maximum index for augmentation-charges          798 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0114: real time      0.0114


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




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


    POTLOK:  cpu time      0.0582: real time      0.0585
    SETDIJ:  cpu time      1.5214: real time      1.5272
    TRIAL :  cpu time     96.1402: real time     96.7361
    CORREC:  cpu time     83.6089: real time     84.0563
    CHARGE:  cpu time      0.2239: real time      0.2249
    --------------------------------------------
      LOOP:  cpu time    181.5574: real time    182.6626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2156829E+04  (-0.1060819E-02)
 number of electron    1125.0000041 magnetization       2.9999998
 augmentation part      144.4782905 magnetization       2.2129615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42081.44952496
  -Hartree energ DENC   =    -27390.32499562
  -exchange      EXHF   =      4799.16070816
  -V(xc)+E(xc)   XCENC  =      1949.69640935
  PAW double counting   =    316986.44134036  -316155.85045181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.88614397
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82876832 eV

  energy without entropy =    -2156.82876832  energy(sigma->0) =    -2156.82876832
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0532: real time      0.0535
    SETDIJ:  cpu time      1.5224: real time      1.5281
    TRIAL :  cpu time     83.7704: real time     84.2035
    CORREC:  cpu time     83.7191: real time     84.1565
    CHARGE:  cpu time      0.2231: real time      0.2240
    --------------------------------------------
      LOOP:  cpu time    169.2894: real time    170.1804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1060891E-02  (-0.8767520E-03)
 number of electron    1125.0000041 magnetization       2.9999998
 augmentation part      144.4783066 magnetization       2.2130722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42081.44952496
  -Hartree energ DENC   =    -27390.13600065
  -exchange      EXHF   =      4799.15975492
  -V(xc)+E(xc)   XCENC  =      1949.69515563
  PAW double counting   =    316985.78961338  -316155.18871924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.08399845
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82982921 eV

  energy without entropy =    -2156.82982921  energy(sigma->0) =    -2156.82982921
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      1.9668: real time      1.9762
    SETDIJ:  cpu time      1.9956: real time      2.0046
    TRIAL :  cpu time     84.3505: real time     84.7971
    CORREC:  cpu time     83.6308: real time     84.0623
    CHARGE:  cpu time      0.2260: real time      0.2271
    --------------------------------------------
      LOOP:  cpu time    172.1816: real time    173.0887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8767847E-03  (-0.1404713E-03)
 number of electron    1125.0000041 magnetization       2.9999998
 augmentation part      144.4781287 magnetization       2.2129492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42081.44952496
  -Hartree energ DENC   =    -27390.16020027
  -exchange      EXHF   =      4799.15878743
  -V(xc)+E(xc)   XCENC  =      1949.69488497
  PAW double counting   =    316986.61532132  -316156.02143878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.05242587
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83070600 eV

  energy without entropy =    -2156.83070600  energy(sigma->0) =    -2156.83070600
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0526: real time      0.0529
    SETDIJ:  cpu time      1.5234: real time      1.5297
    TRIAL :  cpu time     83.9726: real time     84.4522
    CORREC:  cpu time     86.9091: real time     87.4043
    CHARGE:  cpu time      0.2238: real time      0.2248
    --------------------------------------------
      LOOP:  cpu time    172.6860: real time    173.6706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1404714E-03  (-0.2212249E-04)
 number of electron    1125.0000041 magnetization       2.9999998
 augmentation part      144.4783693 magnetization       2.2130172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42081.44952496
  -Hartree energ DENC   =    -27390.14452179
  -exchange      EXHF   =      4799.15773389
  -V(xc)+E(xc)   XCENC  =      1949.69391858
  PAW double counting   =    316986.91778053  -316156.31744908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.07267379
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83084647 eV

  energy without entropy =    -2156.83084647  energy(sigma->0) =    -2156.83084647
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0552: real time      0.0555
    SETDIJ:  cpu time      1.5217: real time      1.5276
    TRIAL :  cpu time     84.0372: real time     84.4683
    CORREC:  cpu time     83.9646: real time     84.3976
    CHARGE:  cpu time      0.2225: real time      0.2234
    --------------------------------------------
      LOOP:  cpu time    169.8021: real time    170.6864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2212257E-04  (-0.6153361E-05)
 number of electron    1125.0000041 magnetization       2.9999998
 augmentation part      144.4783033 magnetization       2.2129957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42081.44952496
  -Hartree energ DENC   =    -27390.15599634
  -exchange      EXHF   =      4799.15793416
  -V(xc)+E(xc)   XCENC  =      1949.69414079
  PAW double counting   =    316987.34036971  -316156.74556439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.05611773
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83086859 eV

  energy without entropy =    -2156.83086859  energy(sigma->0) =    -2156.83086859
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0525: real time      0.0531
    SETDIJ:  cpu time      1.5223: real time      1.5280
    TRIAL :  cpu time     83.9408: real time     84.3817
    CORREC:  cpu time     83.9485: real time     84.3837
    CHARGE:  cpu time      0.2221: real time      0.2230
    --------------------------------------------
      LOOP:  cpu time    169.6872: real time    170.5742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6153193E-05  (-0.2090008E-05)
 number of electron    1125.0000041 magnetization       2.9999998
 augmentation part      144.4782800 magnetization       2.2129776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42081.44952496
  -Hartree energ DENC   =    -27390.15582946
  -exchange      EXHF   =      4799.15808840
  -V(xc)+E(xc)   XCENC  =      1949.69416293
  PAW double counting   =    316987.44225647  -316156.84621834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.05769995
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83087474 eV

  energy without entropy =    -2156.83087474  energy(sigma->0) =    -2156.83087474
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0520: real time      0.0523
    SETDIJ:  cpu time      1.5192: real time      1.5256
    TRIAL :  cpu time     94.7433: real time     95.2631
    CORREC:  cpu time     83.6492: real time     84.0917
    CHARGE:  cpu time      0.2138: real time      0.2148
    --------------------------------------------
      LOOP:  cpu time    180.1787: real time    181.1610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2089939E-05  (-0.1146015E-05)
 number of electron    1125.0000041 magnetization       2.9999998
 augmentation part      144.4783373 magnetization       2.2129829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42081.44952496
  -Hartree energ DENC   =    -27390.15494179
  -exchange      EXHF   =      4799.15808887
  -V(xc)+E(xc)   XCENC  =      1949.69412557
  PAW double counting   =    316987.21880482  -316156.62191771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.05940180
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83087683 eV

  energy without entropy =    -2156.83087683  energy(sigma->0) =    -2156.83087683
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      1.9043: real time      1.9132
    SETDIJ:  cpu time      1.9728: real time      1.9816
    TRIAL :  cpu time    102.0919: real time    102.6494
    CORREC:  cpu time     84.0089: real time     84.4474
    CHARGE:  cpu time      0.2246: real time      0.2256
    --------------------------------------------
      LOOP:  cpu time    190.2152: real time    191.2317

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1146229E-05  (-0.5837335E-06)
 number of electron    1125.0000041 magnetization       2.9999998
 augmentation part      144.4783350 magnetization       2.2129769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42081.44952496
  -Hartree energ DENC   =    -27390.15881263
  -exchange      EXHF   =      4799.15821434
  -V(xc)+E(xc)   XCENC  =      1949.69420554
  PAW double counting   =    316986.90839714  -316156.31239992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.05484764
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83087798 eV

  energy without entropy =    -2156.83087798  energy(sigma->0) =    -2156.83087798
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0523: real time      0.0527
    SETDIJ:  cpu time      1.5203: real time      1.5261
    TRIAL :  cpu time     83.9960: real time     84.4363
    CORREC:  cpu time     83.7593: real time     84.1941
    EDDIAG:  cpu time     81.9502: real time     82.3689
    CHARGE:  cpu time      0.2550: real time      0.2561
    --------------------------------------------
      LOOP:  cpu time    251.5341: real time    252.8580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5837737E-06  (-0.2676603E-06)
 number of electron    1125.0000041 magnetization       2.9999998
 augmentation part      144.4783186 magnetization       2.2129680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42081.44952496
  -Hartree energ DENC   =    -27390.15911181
  -exchange      EXHF   =      4799.15817715
  -V(xc)+E(xc)   XCENC  =      1949.69419418
  PAW double counting   =    316986.73161008  -316156.13549113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.05465615
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83087856 eV

  energy without entropy =    -2156.83087856  energy(sigma->0) =    -2156.83087856
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9183


 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  -6.4513       2  -6.3466       3  -6.4046       4  -6.3716       5  -6.4143
       6  -6.3871       7  -6.3602       8  -6.3960       9  -6.4190      10  -6.3734
      11  -6.3961      12  -6.3715      13  -6.4171      14  -6.2203      15  -6.3901
      16  -6.4132      17 -69.3470      18 -69.3981      19 -69.3869      20 -69.3659
      21 -69.3953      22 -69.3993      23 -69.3834      24 -69.4045      25 -69.3884
      26 -69.4047      27 -69.3719      28 -69.3995      29 -69.3949      30 -69.4271
      31 -69.4180      32 -84.0281      33 -84.0443      34 -84.0409      35 -84.0470
      36 -84.0273      37 -84.0191      38 -84.0150      39 -84.0108      40 -84.0069
      41 -84.0306      42 -84.0208      43 -84.0161      44 -83.8834      45 -84.0200
      46 -84.0333      47 -84.0138      48 -83.9969      49 -83.9689      50 -84.0135
      51 -84.0266      52 -84.0217      53 -83.9646      54 -84.0122      55 -84.0203
      56 -84.0187      57 -84.0225      58 -84.0338      59 -84.0164      60 -84.0099
      61 -83.9942      62 -84.0246      63 -84.0127      64 -83.6986      65 -83.6378
      66 -83.6717      67 -83.6969      68 -83.6861      69 -83.6728      70 -83.6841
      71 -83.6763      72 -83.6788      73 -83.6636      74 -83.7248      75 -83.6894
      76 -83.6880      77 -83.6632      78 -83.6870      79 -83.6773      80 -64.7123
      81 -64.7580      82 -64.7520      83 -64.7501      84 -64.6315      85 -64.7624
      86 -64.7652      87 -64.7389      88 -64.7549      89 -64.7608      90 -64.7715
      91 -64.7419      92 -64.7521      93 -64.7524      94 -64.7638      95 -64.7441
      96 -65.5837      97 -65.5396      98 -65.5668      99 -65.5779     100 -65.5689
     101 -65.5596     102 -65.5651     103 -65.5719     104 -65.5697     105 -65.5636
     106 -65.6203     107 -65.5667     108 -65.5678     109 -65.5410     110 -65.5752
     111 -65.5767     112 -64.6462     113 -64.6967     114 -64.6444     115 -64.6353
     116 -64.6529     117 -64.6327     118 -64.6343     119 -64.6494     120 -64.6460
     121 -64.6490     122 -64.6525     123 -64.6411     124 -64.6452     125 -64.6244
     126 -64.6448     127 -64.6436     128 -65.4867     129 -65.4390     130 -65.4479
     131 -65.4620     132 -65.4469     133 -65.4393     134 -65.4541     135 -65.4396
     136 -65.4465     137 -65.4360     138 -65.4872     139 -65.4610     140 -65.4641
     141 -65.4391     142 -65.4369     143 -65.4375     144 -64.7240     145 -64.3785
     146 -64.4050     147 -64.4241     148 -64.4227     149 -64.4083     150 -64.4190
     151 -64.4101     152 -64.4154     153 -64.4028     154 -64.4710     155 -64.4215
     156 -64.4225     157 -64.3981     158 -64.4395     159 -64.4080     160 -65.4575
     161 -65.4677     162 -65.4568     163 -65.4317     164 -65.4395     165 -65.4349
     166 -65.4317     167 -65.4433     168 -65.4589     169 -65.4402     170 -65.4430
     171 -65.4330     172 -65.4197     173 -65.4184     174 -65.4481     175 -65.4335
     176 -64.3951     177 -64.3829     178 -64.7386     179 -64.4054     180 -64.4022
     181 -64.3832     182 -64.4053     183 -64.3920     184 -64.4587     185 -64.3749
     186 -64.3886     187 -64.4000     188 -64.4009     189 -64.3820     190 -64.3917
     191 -64.3898     192 -65.5259     193 -65.5243     194 -65.5140     195 -65.5295
     196 -65.5160     197 -65.5062     198 -65.5206     199 -65.5215     200 -65.5255
     201 -65.5591     202 -65.5222     203 -65.5089     204 -65.5190     205 -65.4609
     206 -65.5169     207 -65.5303     208 -41.6971



 E-fermi :  -0.8759     XC(G=0):  -6.7126     alpha+bet : -9.1957

 Fermi energy:        -1.5324354090

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7891      1.00000
      2     -23.7633      1.00000
      3     -23.7538      1.00000
      4     -23.7498      1.00000
      5     -23.6361      1.00000
      6     -23.6272      1.00000
      7     -23.6138      1.00000
      8     -23.6119      1.00000
      9     -23.3728      1.00000
     10     -23.3433      1.00000
     11     -23.3354      1.00000
     12     -23.3179      1.00000
     13     -23.3051      1.00000
     14     -23.2858      1.00000
     15     -23.2722      1.00000
     16     -23.2531      1.00000
     17     -23.0716      1.00000
     18     -23.0462      1.00000
     19     -23.0334      1.00000
     20     -23.0177      1.00000
     21     -23.0155      1.00000
     22     -23.0118      1.00000
     23     -22.9990      1.00000
     24     -22.9948      1.00000
     25     -22.9927      1.00000
     26     -22.9799      1.00000
     27     -22.9617      1.00000
     28     -22.9586      1.00000
     29     -22.6268      1.00000
     30     -22.5925      1.00000
     31     -22.5763      1.00000
     32     -22.5543      1.00000
     33     -22.4582      1.00000
     34     -22.3895      1.00000
     35     -22.3731      1.00000
     36     -22.3587      1.00000
     37     -22.3481      1.00000
     38     -22.3288      1.00000
     39     -22.3136      1.00000
     40     -22.3103      1.00000
     41     -22.2982      1.00000
     42     -22.2979      1.00000
     43     -22.2802      1.00000
     44     -22.2691      1.00000
     45     -21.8543      1.00000
     46     -21.8524      1.00000
     47     -21.8311      1.00000
     48     -21.8288      1.00000
     49     -21.8255      1.00000
     50     -21.8238      1.00000
     51     -21.8224      1.00000
     52     -21.8158      1.00000
     53     -21.8150      1.00000
     54     -21.8133      1.00000
     55     -21.8100      1.00000
     56     -21.8098      1.00000
     57     -21.8053      1.00000
     58     -21.7979      1.00000
     59     -21.7962      1.00000
     60     -21.7946      1.00000
     61     -21.7934      1.00000
     62     -21.7917      1.00000
     63     -21.7845      1.00000
     64     -21.7788      1.00000
     65     -21.7373      1.00000
     66     -21.5469      1.00000
     67     -21.5038      1.00000
     68     -21.4893      1.00000
     69     -21.4852      1.00000
     70     -21.4674      1.00000
     71     -21.4136      1.00000
     72     -21.4029      1.00000
     73     -21.3905      1.00000
     74     -21.3726      1.00000
     75     -21.3708      1.00000
     76     -21.3571      1.00000
     77     -21.3540      1.00000
     78     -21.3493      1.00000
     79     -21.3455      1.00000
     80     -21.2653      1.00000
     81     -21.2377      1.00000
     82     -21.1777      1.00000
     83     -21.1344      1.00000
     84     -21.1185      1.00000
     85     -21.1002      1.00000
     86     -21.0943      1.00000
     87     -21.0779      1.00000
     88     -21.0608      1.00000
     89     -21.0567      1.00000
     90     -21.0412      1.00000
     91     -21.0350      1.00000
     92     -21.0195      1.00000
     93     -21.0038      1.00000
     94     -20.9954      1.00000
     95     -20.9897      1.00000
     96     -20.9834      1.00000
     97     -20.9812      1.00000
     98     -20.9740      1.00000
     99     -20.9595      1.00000
    100     -20.9521      1.00000
    101     -20.9465      1.00000
    102     -20.9429      1.00000
    103     -20.9358      1.00000
    104     -20.9334      1.00000
    105     -20.9287      1.00000
    106     -20.9262      1.00000
    107     -20.9211      1.00000
    108     -20.9181      1.00000
    109     -20.8981      1.00000
    110     -20.8940      1.00000
    111     -20.8785      1.00000
    112     -20.8535      1.00000
    113     -20.7803      1.00000
    114     -20.7454      1.00000
    115     -20.7421      1.00000
    116     -20.7313      1.00000
    117     -20.7254      1.00000
    118     -20.7207      1.00000
    119     -20.7150      1.00000
    120     -20.7111      1.00000
    121     -20.6494      1.00000
    122     -20.5568      1.00000
    123     -20.5502      1.00000
    124     -20.5473      1.00000
    125     -20.5418      1.00000
    126     -20.5403      1.00000
    127     -20.5380      1.00000
    128     -20.5346      1.00000
    129     -13.7377      1.00000
    130     -13.7141      1.00000
    131     -13.7084      1.00000
    132     -13.7059      1.00000
    133     -13.7022      1.00000
    134     -13.6981      1.00000
    135     -13.6917      1.00000
    136     -13.6883      1.00000
    137     -13.6842      1.00000
    138     -13.6823      1.00000
    139     -13.6816      1.00000
    140     -13.6797      1.00000
    141     -13.6786      1.00000
    142     -13.6773      1.00000
    143     -13.6758      1.00000
    144     -13.6692      1.00000
    145     -13.6670      1.00000
    146     -13.6658      1.00000
    147     -13.6648      1.00000
    148     -13.6641      1.00000
    149     -13.6590      1.00000
    150     -13.6583      1.00000
    151     -13.6574      1.00000
    152     -13.6540      1.00000
    153     -13.6491      1.00000
    154     -13.6424      1.00000
    155     -13.6417      1.00000
    156     -13.6379      1.00000
    157     -13.6371      1.00000
    158     -13.6359      1.00000
    159     -13.6332      1.00000
    160     -13.6302      1.00000
    161     -13.6289      1.00000
    162     -13.6268      1.00000
    163     -13.6233      1.00000
    164     -13.6153      1.00000
    165     -13.6144      1.00000
    166     -13.6111      1.00000
    167     -13.6084      1.00000
    168     -13.6022      1.00000
    169     -13.5931      1.00000
    170     -13.5916      1.00000
    171     -13.5886      1.00000
    172     -13.5761      1.00000
    173     -13.5690      1.00000
    174     -13.5169      1.00000
    175     -13.4948      1.00000
    176     -13.4483      1.00000
    177     -11.7989      1.00000
    178     -11.6848      1.00000
    179     -11.6183      1.00000
    180     -11.5821      1.00000
    181     -11.1989      1.00000
    182     -11.1944      1.00000
    183     -11.0780      1.00000
    184     -11.0658      1.00000
    185     -11.0225      1.00000
    186     -10.9456      1.00000
    187     -10.9416      1.00000
    188     -10.8991      1.00000
    189     -10.8924      1.00000
    190     -10.8326      1.00000
    191     -10.7946      1.00000
    192     -10.7375      1.00000
    193     -10.3974      1.00000
    194     -10.3634      1.00000
    195     -10.3141      1.00000
    196     -10.3012      1.00000
    197     -10.2623      1.00000
    198     -10.2231      1.00000
    199     -10.1816      1.00000
    200     -10.1523      1.00000
    201     -10.0737      1.00000
    202     -10.0486      1.00000
    203     -10.0231      1.00000
    204     -10.0099      1.00000
    205      -9.4646      1.00000
    206      -9.2825      1.00000
    207      -9.1614      1.00000
    208      -9.1444      1.00000
    209      -9.1286      1.00000
    210      -9.1116      1.00000
    211      -9.0917      1.00000
    212      -9.0827      1.00000
    213      -9.0710      1.00000
    214      -9.0317      1.00000
    215      -9.0091      1.00000
    216      -8.9026      1.00000
    217      -8.8616      1.00000
    218      -8.7182      1.00000
    219      -8.6638      1.00000
    220      -8.6302      1.00000
    221      -8.5076      1.00000
    222      -8.4125      1.00000
    223      -8.3060      1.00000
    224      -8.2597      1.00000
    225      -8.2390      1.00000
    226      -8.2312      1.00000
    227      -8.2145      1.00000
    228      -8.2119      1.00000
    229      -8.1941      1.00000
    230      -8.1914      1.00000
    231      -8.1831      1.00000
    232      -8.1533      1.00000
    233      -8.1265      1.00000
    234      -8.1036      1.00000
    235      -8.0892      1.00000
    236      -8.0737      1.00000
    237      -8.0541      1.00000
    238      -8.0342      1.00000
    239      -8.0315      1.00000
    240      -8.0070      1.00000
    241      -7.9831      1.00000
    242      -7.9626      1.00000
    243      -7.9479      1.00000
    244      -7.9137      1.00000
    245      -7.8578      1.00000
    246      -7.8402      1.00000
    247      -7.8338      1.00000
    248      -7.7975      1.00000
    249      -7.7780      1.00000
    250      -7.7662      1.00000
    251      -7.7581      1.00000
    252      -7.7002      1.00000
    253      -7.6838      1.00000
    254      -7.6685      1.00000
    255      -7.6577      1.00000
    256      -7.6362      1.00000
    257      -7.5828      1.00000
    258      -7.3112      1.00000
    259      -7.1379      1.00000
    260      -7.0360      1.00000
    261      -7.0262      1.00000
    262      -7.0222      1.00000
    263      -7.0069      1.00000
    264      -7.0031      1.00000
    265      -6.9876      1.00000
    266      -6.9784      1.00000
    267      -6.9702      1.00000
    268      -6.9656      1.00000
    269      -6.9503      1.00000
    270      -6.8870      1.00000
    271      -6.8801      1.00000
    272      -6.8397      1.00000
    273      -6.8351      1.00000
    274      -6.8269      1.00000
    275      -6.8164      1.00000
    276      -6.8157      1.00000
    277      -6.8050      1.00000
    278      -6.7728      1.00000
    279      -6.7462      1.00000
    280      -6.6833      1.00000
    281      -6.6702      1.00000
    282      -6.6620      1.00000
    283      -6.6560      1.00000
    284      -6.6490      1.00000
    285      -6.6260      1.00000
    286      -6.6142      1.00000
    287      -6.6001      1.00000
    288      -6.5506      1.00000
    289      -6.5304      1.00000
    290      -6.5239      1.00000
    291      -6.5039      1.00000
    292      -6.4934      1.00000
    293      -6.4905      1.00000
    294      -6.4553      1.00000
    295      -6.4286      1.00000
    296      -6.4248      1.00000
    297      -6.3996      1.00000
    298      -6.3784      1.00000
    299      -6.3707      1.00000
    300      -6.3480      1.00000
    301      -6.3353      1.00000
    302      -6.3302      1.00000
    303      -6.3292      1.00000
    304      -6.2812      1.00000
    305      -6.2400      1.00000
    306      -6.2057      1.00000
    307      -6.1267      1.00000
    308      -6.1103      1.00000
    309      -6.0875      1.00000
    310      -6.0082      1.00000
    311      -5.9958      1.00000
    312      -5.9858      1.00000
    313      -5.9728      1.00000
    314      -5.9504      1.00000
    315      -5.7991      1.00000
    316      -5.7598      1.00000
    317      -5.6947      1.00000
    318      -5.6603      1.00000
    319      -5.6337      1.00000
    320      -5.6284      1.00000
    321      -5.6028      1.00000
    322      -5.5918      1.00000
    323      -5.5737      1.00000
    324      -5.5528      1.00000
    325      -5.5439      1.00000
    326      -5.5327      1.00000
    327      -5.5027      1.00000
    328      -5.4814      1.00000
    329      -5.4727      1.00000
    330      -5.4120      1.00000
    331      -5.3810      1.00000
    332      -5.3706      1.00000
    333      -5.3289      1.00000
    334      -5.2963      1.00000
    335      -5.2641      1.00000
    336      -5.2303      1.00000
    337      -5.2019      1.00000
    338      -5.1947      1.00000
    339      -5.1789      1.00000
    340      -5.1696      1.00000
    341      -5.1638      1.00000
    342      -5.1523      1.00000
    343      -5.1516      1.00000
    344      -5.1394      1.00000
    345      -5.1275      1.00000
    346      -5.1077      1.00000
    347      -5.0955      1.00000
    348      -5.0841      1.00000
    349      -5.0494      1.00000
    350      -5.0242      1.00000
    351      -5.0190      1.00000
    352      -5.0027      1.00000
    353      -4.9933      1.00000
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    767      12.0064      0.00000
    768      12.0238      0.00000
 Fermi energy:        -0.8758531035

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7882      1.00000
      2     -23.7624      1.00000
      3     -23.7523      1.00000
      4     -23.7496      1.00000
      5     -23.6360      1.00000
      6     -23.6256      1.00000
      7     -23.6130      1.00000
      8     -23.6108      1.00000
      9     -23.3714      1.00000
     10     -23.3422      1.00000
     11     -23.3344      1.00000
     12     -23.3172      1.00000
     13     -23.3038      1.00000
     14     -23.2843      1.00000
     15     -23.2710      1.00000
     16     -23.2523      1.00000
     17     -23.0697      1.00000
     18     -23.0456      1.00000
     19     -23.0314      1.00000
     20     -23.0174      1.00000
     21     -23.0151      1.00000
     22     -23.0113      1.00000
     23     -22.9979      1.00000
     24     -22.9941      1.00000
     25     -22.9921      1.00000
     26     -22.9777      1.00000
     27     -22.9606      1.00000
     28     -22.9567      1.00000
     29     -22.6249      1.00000
     30     -22.5915      1.00000
     31     -22.5743      1.00000
     32     -22.5538      1.00000
     33     -22.4567      1.00000
     34     -22.3884      1.00000
     35     -22.3717      1.00000
     36     -22.3583      1.00000
     37     -22.3465      1.00000
     38     -22.3277      1.00000
     39     -22.3126      1.00000
     40     -22.3087      1.00000
     41     -22.2975      1.00000
     42     -22.2968      1.00000
     43     -22.2784      1.00000
     44     -22.2679      1.00000
     45     -21.8539      1.00000
     46     -21.8530      1.00000
     47     -21.8309      1.00000
     48     -21.8297      1.00000
     49     -21.8255      1.00000
     50     -21.8234      1.00000
     51     -21.8218      1.00000
     52     -21.8157      1.00000
     53     -21.8149      1.00000
     54     -21.8132      1.00000
     55     -21.8100      1.00000
     56     -21.8097      1.00000
     57     -21.8053      1.00000
     58     -21.7978      1.00000
     59     -21.7958      1.00000
     60     -21.7940      1.00000
     61     -21.7926      1.00000
     62     -21.7914      1.00000
     63     -21.7839      1.00000
     64     -21.7788      1.00000
     65     -21.7346      1.00000
     66     -21.5450      1.00000
     67     -21.5029      1.00000
     68     -21.4876      1.00000
     69     -21.4834      1.00000
     70     -21.4662      1.00000
     71     -21.4129      1.00000
     72     -21.4025      1.00000
     73     -21.3898      1.00000
     74     -21.3721      1.00000
     75     -21.3705      1.00000
     76     -21.3571      1.00000
     77     -21.3539      1.00000
     78     -21.3490      1.00000
     79     -21.3455      1.00000
     80     -21.2582      1.00000
     81     -21.2222      1.00000
     82     -21.1586      1.00000
     83     -21.1311      1.00000
     84     -21.1163      1.00000
     85     -21.0943      1.00000
     86     -21.0815      1.00000
     87     -21.0682      1.00000
     88     -21.0534      1.00000
     89     -21.0487      1.00000
     90     -21.0356      1.00000
     91     -21.0135      1.00000
     92     -21.0069      1.00000
     93     -20.9987      1.00000
     94     -20.9923      1.00000
     95     -20.9853      1.00000
     96     -20.9792      1.00000
     97     -20.9764      1.00000
     98     -20.9683      1.00000
     99     -20.9567      1.00000
    100     -20.9491      1.00000
    101     -20.9460      1.00000
    102     -20.9402      1.00000
    103     -20.9347      1.00000
    104     -20.9290      1.00000
    105     -20.9267      1.00000
    106     -20.9222      1.00000
    107     -20.9119      1.00000
    108     -20.8942      1.00000
    109     -20.8890      1.00000
    110     -20.8786      1.00000
    111     -20.8738      1.00000
    112     -20.7494      1.00000
    113     -20.7421      1.00000
    114     -20.7315      1.00000
    115     -20.7266      1.00000
    116     -20.7212      1.00000
    117     -20.7172      1.00000
    118     -20.7140      1.00000
    119     -20.7100      1.00000
    120     -20.6810      1.00000
    121     -20.5998      1.00000
    122     -20.5568      1.00000
    123     -20.5501      1.00000
    124     -20.5473      1.00000
    125     -20.5418      1.00000
    126     -20.5402      1.00000
    127     -20.5380      1.00000
    128     -20.5346      1.00000
    129     -13.7376      1.00000
    130     -13.7140      1.00000
    131     -13.7084      1.00000
    132     -13.7059      1.00000
    133     -13.7022      1.00000
    134     -13.6981      1.00000
    135     -13.6918      1.00000
    136     -13.6883      1.00000
    137     -13.6842      1.00000
    138     -13.6823      1.00000
    139     -13.6816      1.00000
    140     -13.6797      1.00000
    141     -13.6786      1.00000
    142     -13.6773      1.00000
    143     -13.6758      1.00000
    144     -13.6693      1.00000
    145     -13.6666      1.00000
    146     -13.6658      1.00000
    147     -13.6648      1.00000
    148     -13.6641      1.00000
    149     -13.6590      1.00000
    150     -13.6583      1.00000
    151     -13.6574      1.00000
    152     -13.6540      1.00000
    153     -13.6491      1.00000
    154     -13.6424      1.00000
    155     -13.6417      1.00000
    156     -13.6379      1.00000
    157     -13.6371      1.00000
    158     -13.6359      1.00000
    159     -13.6332      1.00000
    160     -13.6302      1.00000
    161     -13.6289      1.00000
    162     -13.6268      1.00000
    163     -13.6233      1.00000
    164     -13.6153      1.00000
    165     -13.6143      1.00000
    166     -13.6111      1.00000
    167     -13.6084      1.00000
    168     -13.6022      1.00000
    169     -13.5931      1.00000
    170     -13.5916      1.00000
    171     -13.5886      1.00000
    172     -13.5761      1.00000
    173     -13.5690      1.00000
    174     -13.5166      1.00000
    175     -13.4941      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
-14.254  -0.001  -0.015 -13.507  -0.001  -0.014   0.000   0.001
 -0.001 -14.270  -0.004  -0.001 -13.522  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.277  -0.014  -0.003 -13.529   0.001   0.001
-13.507  -0.001  -0.014 -12.795  -0.001  -0.013   0.000   0.001
 -0.001 -13.522  -0.003  -0.001 -12.809  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.529  -0.013  -0.003 -12.815   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.254  -0.001  -0.015 -13.507  -0.001  -0.014   0.000   0.001
 -0.001 -14.270  -0.004  -0.001 -13.522  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.277  -0.014  -0.003 -13.529   0.001   0.001
-13.507  -0.001  -0.014 -12.795  -0.001  -0.013   0.000   0.001
 -0.001 -13.522  -0.003  -0.001 -12.809  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.529  -0.013  -0.003 -12.815   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.879   0.053  -0.152  -0.833  -0.056   0.137   0.012   0.003   0.009  -0.001   0.017  -0.005  -0.007
  0.053   2.749  -0.022  -0.056  -0.719   0.018  -0.048  -0.009  -0.005   0.029  -0.019   0.000  -0.011
 -0.152  -0.022   2.624   0.137   0.018  -0.600   0.023   0.005  -0.011  -0.005  -0.010  -0.027   0.008
 -0.833  -0.056   0.137   0.789   0.060  -0.121  -0.020   0.001  -0.008  -0.001  -0.016   0.004   0.005
 -0.056  -0.719   0.018   0.060   0.693  -0.013   0.073  -0.002   0.004  -0.026   0.016   0.000   0.009
  0.137   0.018  -0.600  -0.121  -0.013   0.581  -0.036   0.001   0.010   0.004   0.008   0.022  -0.006
  0.012  -0.048   0.023  -0.020   0.073  -0.036   0.183  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.003  -0.009   0.005   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.011  -0.008   0.004   0.010  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
 -0.001   0.029  -0.005  -0.001  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.017  -0.019  -0.010  -0.016   0.016   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.027   0.004   0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.007  -0.011   0.008   0.005   0.009  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.002  -0.001   0.000   0.002   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.955   0.026   6.005
    2        0.024   5.959   0.028   6.011
    3        0.023   5.956   0.027   6.006
    4        0.024   5.959   0.028   6.011
    5        0.023   5.956   0.027   6.007
    6        0.024   5.957   0.027   6.008
    7        0.024   5.959   0.028   6.011
    8        0.024   5.957   0.027   6.008
    9        0.023   5.956   0.027   6.007
   10        0.024   5.957   0.027   6.008
   11        0.024   5.957   0.027   6.008
   12        0.024   5.958   0.028   6.010
   13        0.023   5.956   0.027   6.006
   14        0.026   5.962   0.030   6.018
   15        0.024   5.958   0.027   6.009
   16        0.023   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.475   0.000   0.883
   19        0.409   0.476   0.000   0.885
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.476   0.000   0.885
   26        0.409   0.478   0.000   0.887
   27        0.410   0.478   0.000   0.888
   28        0.408   0.475   0.000   0.883
   29        0.408   0.475   0.000   0.884
   30        0.407   0.474   0.000   0.881
   31        0.407   0.473   0.000   0.879
   32        0.669   1.044   0.000   1.714
   33        0.669   1.042   0.000   1.711
   34        0.670   1.044   0.000   1.714
   35        0.667   1.038   0.000   1.705
   36        0.669   1.043   0.000   1.712
   37        0.669   1.044   0.000   1.713
   38        0.670   1.046   0.000   1.716
   39        0.670   1.046   0.000   1.715
   40        0.671   1.049   0.000   1.720
   41        0.669   1.044   0.000   1.713
   42        0.669   1.044   0.000   1.713
   43        0.669   1.044   0.000   1.714
   44        0.674   1.053   0.000   1.726
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.714
   48        0.673   1.050   0.000   1.722
   49        0.674   1.049   0.000   1.723
   50        0.671   1.046   0.000   1.717
   51        0.670   1.042   0.000   1.711
   52        0.670   1.044   0.000   1.714
   53        0.673   1.050   0.000   1.723
   54        0.670   1.044   0.000   1.714
   55        0.671   1.045   0.000   1.716
   56        0.671   1.045   0.000   1.716
   57        0.670   1.044   0.000   1.714
   58        0.670   1.044   0.000   1.714
   59        0.671   1.044   0.000   1.715
   60        0.671   1.044   0.000   1.715
   61        0.671   1.045   0.000   1.715
   62        0.670   1.043   0.000   1.714
   63        0.671   1.045   0.000   1.716
   64        0.675   1.050   0.000   1.725
   65        0.673   1.046   0.000   1.719
   66        0.672   1.043   0.000   1.715
   67        0.671   1.041   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.714
   71        0.672   1.043   0.000   1.714
   72        0.672   1.043   0.000   1.715
   73        0.672   1.044   0.000   1.716
   74        0.674   1.049   0.000   1.723
   75        0.672   1.042   0.000   1.714
   76        0.672   1.042   0.000   1.714
   77        0.672   1.043   0.000   1.715
   78        0.672   1.043   0.000   1.715
   79        0.672   1.042   0.000   1.714
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.250
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.250
   84        1.555   3.647   0.000   5.202
   85        1.551   3.700   0.000   5.251
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.699   0.000   5.249
   89        1.551   3.700   0.000   5.250
   90        1.550   3.699   0.000   5.249
   91        1.550   3.698   0.000   5.248
   92        1.550   3.699   0.000   5.249
   93        1.551   3.700   0.000   5.251
   94        1.551   3.702   0.000   5.253
   95        1.551   3.702   0.000   5.252
   96        1.552   3.738   0.000   5.290
   97        1.553   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.551   3.732   0.000   5.283
  100        1.551   3.733   0.000   5.284
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.284
  103        1.551   3.735   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.735   0.000   5.285
  106        1.551   3.732   0.000   5.283
  107        1.551   3.735   0.000   5.286
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.283
  111        1.551   3.733   0.000   5.284
  112        1.552   3.709   0.000   5.261
  113        1.556   3.646   0.000   5.201
  114        1.552   3.706   0.000   5.258
  115        1.551   3.705   0.000   5.257
  116        1.551   3.705   0.000   5.257
  117        1.552   3.707   0.000   5.259
  118        1.552   3.707   0.000   5.258
  119        1.552   3.705   0.000   5.257
  120        1.552   3.706   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.707   0.000   5.259
  124        1.552   3.705   0.000   5.257
  125        1.552   3.707   0.000   5.259
  126        1.551   3.704   0.000   5.255
  127        1.552   3.706   0.000   5.258
  128        1.551   3.755   0.000   5.306
  129        1.549   3.749   0.000   5.298
  130        1.550   3.754   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.753   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.753   0.000   5.303
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.760   0.000   5.310
  139        1.550   3.752   0.000   5.302
  140        1.550   3.752   0.000   5.302
  141        1.550   3.752   0.000   5.302
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.635   0.000   5.194
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.243
  148        1.553   3.690   0.000   5.243
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.244
  153        1.553   3.691   0.000   5.244
  154        1.553   3.691   0.000   5.244
  155        1.553   3.692   0.000   5.245
  156        1.553   3.690   0.000   5.243
  157        1.553   3.692   0.000   5.245
  158        1.553   3.689   0.000   5.242
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.733   0.000   5.289
  163        1.554   3.731   0.000   5.285
  164        1.555   3.733   0.000   5.287
  165        1.555   3.733   0.000   5.288
  166        1.555   3.734   0.000   5.289
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.734   0.000   5.288
  171        1.555   3.733   0.000   5.289
  172        1.555   3.734   0.000   5.289
  173        1.555   3.735   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.287
  176        1.554   3.699   0.000   5.253
  177        1.554   3.699   0.000   5.253
  178        1.558   3.640   0.000   5.197
  179        1.554   3.699   0.000   5.253
  180        1.554   3.699   0.000   5.252
  181        1.554   3.699   0.000   5.252
  182        1.554   3.697   0.000   5.251
  183        1.554   3.699   0.000   5.253
  184        1.554   3.699   0.000   5.253
  185        1.554   3.702   0.000   5.256
  186        1.553   3.699   0.000   5.252
  187        1.554   3.700   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.253
  191        1.553   3.698   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.554   3.739   0.000   5.292
  195        1.553   3.739   0.000   5.293
  196        1.553   3.741   0.000   5.294
  197        1.554   3.741   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.743   0.000   5.297
  200        1.554   3.742   0.000   5.296
  201        1.554   3.743   0.000   5.296
  202        1.554   3.741   0.000   5.294
  203        1.554   3.741   0.000   5.295
  204        1.554   3.741   0.000   5.294
  205        1.555   3.748   0.000   5.304
  206        1.554   3.741   0.000   5.295
  207        1.554   3.741   0.000   5.295
  208        0.452   0.685   5.973   7.110
--------------------------------------------------
tot        237.886 629.195   6.411 873.492



 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  -0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000  -0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.003   0.005   0.000   0.007
   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   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.003   0.000   0.005
   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        0.007   0.063   0.000   0.070
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.003
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.006   0.033   0.000   0.039
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000   0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.029   0.000   0.032
  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   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.003   0.003   0.000   0.007
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.008   0.047   2.649   2.704
--------------------------------------------------
tot          0.039   0.195   2.649   2.883

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    153.2903: real time    154.0941
    FORNL :  cpu time      0.7030: real time      0.7062
    STRESS:  cpu time      2.0788: real time      2.0886
    FORCOR:  cpu time      0.0325: real time      0.0326
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2299.90647  2299.90647  2299.90647
  Ewald  -14315.78011-13266.47980-14499.85159   356.54390  -305.79326   968.75972
  Hartree  8839.82353  9821.51633  8728.81859   230.51212  -206.03376   752.97662
  E(xc)   -3237.48282 -3233.92999 -3236.97691    -1.05766     0.17712     0.04455
  Local  -10584.93983-12590.23972-10274.99365  -589.29340   514.12217 -1718.00952
  n-local  -222.34289  -279.85239  -247.34274    13.55612    -0.60655    -1.09719
  augment   747.42290   752.33956   751.07417    -2.16792     0.31117    -0.57596
  Kinetic 19502.87143 19513.44577 19522.31616    -1.06428    13.25975    -2.18936
  Fock    -3108.56212 -3102.81180 -3108.54072    -1.12643    -1.15035     0.32011
  -------------------------------------------------------------------------------------
  Total     -79.08344   -86.10557   -65.59022     5.90245    14.28629     0.22897
  in kB     -41.80673   -45.51891   -34.67366     3.12028     7.55231     0.12104
  external pressure =      -40.67 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
 -----------------------------------------------------------------------------------------------
   0.367E+01 -.208E+02 0.335E+02   -.396E+01 0.206E+02 -.330E+02   0.221E+00 0.133E+00 -.395E+00
   -.764E+00 -.988E+01 0.231E+02   0.444E+00 0.952E+01 -.227E+02   0.247E+00 0.269E+00 -.326E+00
   -.755E+01 0.219E+02 0.402E+02   0.733E+01 -.222E+02 -.395E+02   0.160E+00 0.155E+00 -.490E+00
   0.237E+01 -.922E+01 0.344E+02   -.263E+01 0.887E+01 -.339E+02   0.195E+00 0.260E+00 -.421E+00
   0.332E+01 -.954E+01 0.354E+02   -.357E+01 0.925E+01 -.348E+02   0.194E+00 0.216E+00 -.440E+00
   0.563E+01 -.533E+01 0.289E+02   -.590E+01 0.503E+01 -.283E+02   0.204E+00 0.221E+00 -.397E+00
   0.260E+01 -.334E+01 0.347E+02   -.297E+01 0.307E+01 -.341E+02   0.288E+00 0.206E+00 -.430E+00
   0.480E+01 -.682E+01 0.328E+02   -.508E+01 0.652E+01 -.322E+02   0.226E+00 0.221E+00 -.416E+00
   0.891E+00 0.265E+01 -.318E+02   -.648E+00 -.233E+01 0.312E+02   -.182E+00 -.240E+00 0.461E+00
   0.171E+01 0.780E+01 -.332E+02   -.145E+01 -.752E+01 0.327E+02   -.209E+00 -.207E+00 0.413E+00
   -.270E+01 0.118E+02 -.312E+02   0.295E+01 -.116E+02 0.306E+02   -.194E+00 -.199E+00 0.447E+00
   -.233E+01 0.780E+01 -.306E+02   0.262E+01 -.748E+01 0.301E+02   -.228E+00 -.233E+00 0.420E+00
   -.661E+01 0.730E+00 -.290E+02   0.691E+01 -.447E+00 0.284E+02   -.234E+00 -.212E+00 0.411E+00
   -.170E+02 0.152E+02 -.696E+02   0.170E+02 -.148E+02 0.687E+02   -.332E-01 -.307E+00 0.747E+00
   -.172E+01 0.115E+02 -.332E+02   0.203E+01 -.112E+02 0.326E+02   -.241E+00 -.259E+00 0.435E+00
   -.452E+01 0.406E+01 -.316E+02   0.477E+01 -.376E+01 0.311E+02   -.197E+00 -.224E+00 0.405E+00
   -.166E+02 -.461E+01 -.664E+01   0.156E+02 0.430E+01 0.575E+01   0.110E+01 0.357E+00 0.918E+00
   -.141E+02 -.811E+01 -.589E+01   0.132E+02 0.733E+01 0.503E+01   0.956E+00 0.878E+00 0.892E+00
   -.138E+02 -.772E+01 -.556E+01   0.129E+02 0.688E+01 0.480E+01   0.963E+00 0.926E+00 0.787E+00
   -.113E+02 -.898E+01 -.394E+01   0.109E+02 0.816E+01 0.331E+01   0.411E+00 0.896E+00 0.630E+00
   -.127E+02 -.754E+01 -.713E+01   0.119E+02 0.685E+01 0.623E+01   0.883E+00 0.768E+00 0.945E+00
   -.135E+02 -.661E+01 -.495E+01   0.127E+02 0.586E+01 0.412E+01   0.904E+00 0.831E+00 0.858E+00
   -.135E+02 -.668E+01 -.544E+01   0.126E+02 0.597E+01 0.466E+01   0.101E+01 0.779E+00 0.808E+00
   0.145E+02 0.821E+01 0.616E+01   -.136E+02 -.745E+01 -.527E+01   -.959E+00 -.823E+00 -.920E+00
   0.141E+02 0.593E+01 0.537E+01   -.132E+02 -.519E+01 -.461E+01   -.910E+00 -.842E+00 -.799E+00
   0.162E+02 0.774E+01 0.948E+01   -.154E+02 -.697E+01 -.885E+01   -.855E+00 -.861E+00 -.660E+00
   0.143E+02 0.108E+02 0.643E+01   -.135E+02 -.985E+01 -.549E+01   -.886E+00 -.102E+01 -.971E+00
   0.137E+02 0.803E+01 0.472E+01   -.128E+02 -.722E+01 -.398E+01   -.103E+01 -.894E+00 -.770E+00
   0.124E+02 0.222E+01 0.278E+01   -.115E+02 -.151E+01 -.192E+01   -.942E+00 -.783E+00 -.894E+00
   0.140E+02 0.778E+01 0.622E+01   -.130E+02 -.697E+01 -.551E+01   -.106E+01 -.895E+00 -.719E+00
   0.133E+02 0.100E+02 0.376E+01   -.124E+02 -.932E+01 -.290E+01   -.103E+01 -.774E+00 -.885E+00
   -.215E+02 -.135E+02 -.212E+02   0.235E+02 0.138E+02 0.206E+02   -.198E+01 -.257E+00 0.546E+00
   -.188E+02 -.177E+02 -.237E+02   0.209E+02 0.181E+02 0.228E+02   -.211E+01 -.342E+00 0.821E+00
   -.255E+02 -.119E+02 -.142E+02   0.274E+02 0.121E+02 0.136E+02   -.192E+01 -.190E+00 0.525E+00
   -.218E+02 -.647E+01 -.252E+02   0.239E+02 0.662E+01 0.245E+02   -.208E+01 -.143E+00 0.735E+00
   -.209E+02 -.117E+02 -.207E+02   0.229E+02 0.120E+02 0.200E+02   -.193E+01 -.255E+00 0.724E+00
   -.207E+02 -.142E+02 -.197E+02   0.228E+02 0.146E+02 0.191E+02   -.204E+01 -.391E+00 0.626E+00
   -.191E+02 -.129E+02 -.186E+02   0.212E+02 0.132E+02 0.179E+02   -.213E+01 -.315E+00 0.707E+00
   -.194E+02 -.107E+02 -.206E+02   0.215E+02 0.111E+02 0.199E+02   -.205E+01 -.307E+00 0.668E+00
   0.280E+02 0.925E+01 0.198E+02   -.305E+02 -.978E+01 -.193E+02   0.246E+01 0.520E+00 -.487E+00
   0.224E+02 0.127E+02 0.210E+02   -.245E+02 -.129E+02 -.202E+02   0.199E+01 0.228E+00 -.879E+00
   0.215E+02 0.144E+02 0.214E+02   -.235E+02 -.147E+02 -.207E+02   0.196E+01 0.235E+00 -.684E+00
   0.213E+02 0.140E+02 0.199E+02   -.234E+02 -.142E+02 -.194E+02   0.199E+01 0.229E+00 -.555E+00
   -.121E-01 0.976E+01 0.240E+02   -.296E+01 -.105E+02 -.228E+02   0.281E+01 0.706E+00 -.119E+01
   0.208E+02 0.116E+02 0.193E+02   -.228E+02 -.119E+02 -.187E+02   0.193E+01 0.291E+00 -.579E+00
   0.209E+02 0.121E+02 0.209E+02   -.230E+02 -.123E+02 -.202E+02   0.199E+01 0.216E+00 -.719E+00
   0.203E+02 0.130E+02 0.199E+02   -.224E+02 -.133E+02 -.193E+02   0.204E+01 0.288E+00 -.711E+00
   -.880E+01 0.438E+01 -.269E+02   0.112E+02 -.445E+01 0.243E+02   -.243E+01 0.809E-01 0.264E+01
   0.540E+01 0.247E+01 -.407E+02   -.234E+01 -.301E+01 0.380E+02   -.297E+01 0.536E+00 0.262E+01
   -.107E+02 0.129E+02 -.275E+02   0.130E+02 -.126E+02 0.247E+02   -.223E+01 -.286E+00 0.270E+01
   -.101E+02 0.945E+01 -.306E+02   0.124E+02 -.926E+01 0.276E+02   -.223E+01 -.212E+00 0.300E+01
   -.926E+01 0.795E+01 -.294E+02   0.115E+02 -.775E+01 0.266E+02   -.220E+01 -.206E+00 0.282E+01
   -.141E+02 0.740E+01 -.335E+02   0.159E+02 -.733E+01 0.302E+02   -.171E+01 -.560E-01 0.326E+01
   -.781E+01 0.113E+02 -.287E+02   0.102E+02 -.110E+02 0.259E+02   -.234E+01 -.304E+00 0.284E+01
   -.860E+01 0.107E+02 -.282E+02   0.109E+02 -.104E+02 0.254E+02   -.221E+01 -.331E+00 0.271E+01
   0.126E+02 -.145E+02 0.304E+02   -.150E+02 0.142E+02 -.276E+02   0.233E+01 0.320E+00 -.281E+01
   0.107E+02 -.988E+01 0.268E+02   -.130E+02 0.965E+01 -.241E+02   0.219E+01 0.240E+00 -.273E+01
   0.102E+02 -.361E+01 0.298E+02   -.126E+02 0.318E+01 -.269E+02   0.231E+01 0.440E+00 -.293E+01
   0.794E+01 -.996E+01 0.314E+02   -.104E+02 0.961E+01 -.287E+02   0.244E+01 0.364E+00 -.264E+01
   0.421E+01 -.175E+02 0.287E+02   -.646E+01 0.171E+02 -.259E+02   0.224E+01 0.450E+00 -.273E+01
   0.816E+01 -.904E+01 0.283E+02   -.105E+02 0.876E+01 -.254E+02   0.233E+01 0.309E+00 -.285E+01
   0.971E+01 -.638E+01 0.296E+02   -.119E+02 0.617E+01 -.267E+02   0.213E+01 0.239E+00 -.282E+01
   0.870E+01 -.999E+01 0.310E+02   -.109E+02 0.971E+01 -.281E+02   0.216E+01 0.259E+00 -.298E+01
   0.299E+01 -.267E+02 0.598E+01   -.616E+01 0.249E+02 -.394E+01   0.311E+01 0.175E+01 -.207E+01
   -.271E+01 -.126E+02 -.174E+02   -.839E+00 0.106E+02 0.197E+02   0.349E+01 0.188E+01 -.230E+01
   -.102E+01 -.180E+02 -.142E+02   -.236E+01 0.159E+02 0.163E+02   0.331E+01 0.207E+01 -.200E+01
   -.771E+00 -.211E+02 -.139E+02   -.275E+01 0.188E+02 0.159E+02   0.346E+01 0.224E+01 -.193E+01
   -.805E+00 -.222E+02 -.131E+02   -.257E+01 0.200E+02 0.151E+02   0.331E+01 0.220E+01 -.194E+01
   0.794E+00 -.187E+02 -.156E+02   -.420E+01 0.166E+02 0.176E+02   0.334E+01 0.214E+01 -.201E+01
   -.775E+00 -.178E+02 -.129E+02   -.276E+01 0.156E+02 0.150E+02   0.348E+01 0.211E+01 -.202E+01
   -.185E+00 -.206E+02 -.134E+02   -.325E+01 0.185E+02 0.155E+02   0.338E+01 0.211E+01 -.203E+01
   0.195E+01 0.184E+02 0.149E+02   0.151E+01 -.163E+02 -.169E+02   -.339E+01 -.210E+01 0.190E+01
   0.315E+00 0.187E+02 0.125E+02   0.302E+01 -.164E+02 -.145E+02   -.324E+01 -.223E+01 0.196E+01
   0.163E+02 0.330E+02 0.247E+02   -.131E+02 -.308E+02 -.266E+02   -.326E+01 -.224E+01 0.183E+01
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 -----------------------------------------------------------------------------------------------
   0.115E+01 -.177E+01 0.180E+01   -.284E-13 -.135E-12 -.462E-12   -.853E+00 0.152E+01 -.161E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59283      2.65191      4.98360        -0.001031     -0.007453      0.006551
      1.59817     -1.02268     11.89347        -0.004576     -0.015018      0.003162
      1.81405     10.18903      4.99736        -0.007562     -0.028302      0.008204
     -0.18489      6.49094     11.87948        -0.003773     -0.014143      0.005342
     10.91920      2.63147      4.99947        -0.003400     -0.012740      0.005364
      8.93359     -1.02042     11.87052        -0.004947     -0.013365      0.009837
      9.10288     10.12784      5.01082        -0.000020     -0.008380      0.003958
      7.12746      6.50028     11.85488        -0.002091     -0.013642      0.007392
     -0.05707      1.24372      1.87326         0.003726      0.016608     -0.007907
     -2.02454     -2.42582      8.77129         0.001469      0.015007     -0.008951
     -1.86206      8.74195      1.87462         0.001286      0.016544     -0.003948
     -3.83426      5.10740      8.75916         0.002773      0.014432     -0.006781
      7.27730      1.22570      1.90014         0.002942      0.012486     -0.007157
      5.30719     -2.38874      8.72237         0.001882      0.016297      0.001400
      5.47497      8.75949      1.87439         0.004691      0.009660     -0.007290
      3.47929      5.10166      8.76610         0.000858      0.011301     -0.007404
      1.86049     -5.26593     12.34602         0.010072     -0.001364     -0.010975
      2.04040      5.95323      5.46063        -0.002789      0.009487     -0.010545
      0.05454      2.30000     12.32802         0.052961     -0.000352     -0.003783
     11.19545     -1.59393      5.45039        -0.006734     -0.007516     -0.009478
      9.18083     -5.23516     12.33327        -0.006757     -0.007591      0.006232
      9.36650      5.94232      5.45513         0.009677     -0.001499     -0.001529
      7.37776      2.28012     12.33549         0.032962     -0.006735      0.003707
     -0.30223      5.45259      1.42122        -0.020319      0.016734      0.007906
     -2.28099      1.81622      8.30488        -0.008297     -0.012130     -0.010377
     -2.12435     12.95264      1.39495         0.013685      0.004578     -0.000151
     -4.09826      9.29495      8.30563        -0.006655      0.010562      0.006716
      7.01707      5.44523      1.43166        -0.028721      0.001636     -0.004714
      5.03843      1.78545      8.30754         0.000710      0.008370      0.001673
      5.22851     12.95490      1.41824        -0.015467      0.003004      0.010499
      3.22823      9.33870      8.29917        -0.014639      0.003990      0.002752
      3.82818      5.39004      1.16481         0.017995      0.009554     -0.034660
      1.84243      1.74452      8.05636        -0.013795      0.000416     -0.026080
      2.02937     12.89522      1.15707         0.006087      0.008526     -0.036147
      0.02924      9.29470      8.04378         0.009702     -0.007520     -0.008504
     11.15478      5.38444      1.16892         0.038092     -0.014796     -0.013918
      9.19035      1.73812      8.06273        -0.007737     -0.018224     -0.012818
      9.34745     12.90770      1.15500        -0.045164     -0.024889      0.001334
      7.36571      9.23815      8.06098        -0.004338     -0.003587     -0.012340
     -0.28193     -1.50149      5.71468        -0.024136      0.003410      0.002481
     -2.27848     -5.16697     12.57300        -0.009249      0.019499      0.001969
     -2.09312      6.01398      5.70763        -0.002044     -0.007575      0.016645
     -4.08092      2.33897     12.58593         0.013587     -0.006706     -0.016439
      7.11750     -1.51788      5.71790        -0.109240     -0.016973      0.028527
      5.04658     -5.17997     12.59762         0.013151      0.013324      0.011665
      5.22867      5.99377      5.72064        -0.020027      0.010899     -0.001374
      3.24486      2.35004     12.58529        -0.013389      0.027096     -0.017138
      3.77385      2.41072      1.04902        -0.028431      0.004907      0.014833
      1.75011     -1.26067      8.01830         0.045629      0.014306     -0.001948
      1.97532      9.92174      1.05831         0.005013     -0.021139     -0.019967
     -0.01205      6.30246      7.94283         0.005816     -0.021037     -0.002466
     11.10742      2.39901      1.06770         0.001733      0.000646      0.020227
      9.18765     -1.24922      7.95797         0.024129      0.013714      0.019675
      9.30029      9.92316      1.06087        -0.002674     -0.019694      0.005105
      7.32048      6.25958      7.94699         0.017071     -0.010760     -0.010135
     -0.23911      1.48089      5.81887         0.022905      0.028159      0.003744
     -2.22518     -2.18363     12.68674        -0.005534      0.006100      0.014041
     -2.05053      8.99657      5.81234        -0.001976      0.011742     -0.011673
     -4.02837      5.31511     12.68316        -0.007698      0.009234      0.018727
      7.09408      1.46095      5.82822         0.032918      0.011800     -0.005891
      5.09391     -2.19368     12.70057         0.011909      0.025827     -0.014410
      5.28040      8.98104      5.81969        -0.013100      0.026672      0.005229
      3.29269      5.33342     12.67958        -0.027885     -0.020660     -0.027670
      3.62637     -0.21045      2.67445         0.007750     -0.000395     -0.056583
      1.61355     -3.86437      9.64011         0.001245     -0.017248     -0.017990
      1.83811      7.31462      2.72597        -0.014067     -0.016715      0.003893
     -0.14022      3.68611      9.60417         0.001756     -0.022735      0.037443
     10.96378     -0.21353      2.72759        -0.002474      0.008291      0.007722
      8.99053     -3.85975      9.61463        -0.003279      0.016752     -0.010285
      9.16148      7.31054      2.72719        -0.001942     -0.004872      0.011791
      7.18007      3.64755      9.61432         0.005839     -0.008348     -0.006818
     -0.09874      4.09117      4.15199         0.004568     -0.007675     -0.030447
     -2.08147      0.42928     11.02528         0.032946      0.009727     -0.007160
     -1.93630     11.59368      4.12547        -0.121439     -0.009749     -0.072023
     -3.88712      7.92983     11.02754        -0.009697     -0.022748     -0.003364
      7.22222      4.07496      4.15942         0.012323     -0.017729      0.000826
      5.23577      0.41690     11.03533         0.012652      0.001592     -0.005103
      5.47894     11.58233      4.13958         0.000367     -0.013458      0.002528
      3.43735      7.94679     11.02186        -0.002125      0.014104     -0.021002
     -1.79429     -1.95941      5.82987        -0.005863      0.002907      0.023064
     -3.79996     -5.60791     12.70615         0.007600     -0.013260     -0.004086
     -3.61563      5.57509      5.83747         0.009158     -0.010587     -0.004114
     -5.60422      1.90541     12.71728        -0.009633     -0.018419      0.000249
      5.61247     -1.98870      5.89528         0.040109      0.021850      0.006543
      3.52821     -5.63342     12.73066         0.007054     -0.008764      0.005385
      3.70340      5.56402      5.85208         0.015041     -0.012189      0.002353
      1.72023      1.92149     12.71729        -0.005140     -0.020302     -0.007117
      5.35156      5.82882      1.03966         0.006092     -0.009347      0.008229
      3.37091      2.15757      7.92231         0.026863      0.006253      0.006388
      3.55622     13.32180      1.04091        -0.005841     -0.007174      0.001974
      1.55750      9.72169      7.92547        -0.017427      0.004953      0.004482
     12.67836      5.82321      1.03932        -0.007605      0.004202     -0.002278
     10.70456      2.20150      7.92088        -0.001440      0.009149      0.011817
     10.86715     13.34414      1.00923         0.043561      0.022811     -0.003585
      8.88854      9.66777      7.91811        -0.016021      0.010510      0.001265
      3.87742      1.35155      2.26512         0.001881     -0.003855     -0.003384
      1.78500     -2.27820      9.27230         0.009580     -0.010640     -0.007442
      2.10237      8.86924      2.28080         0.007106      0.000751      0.015831
      0.10889      5.24806      9.16970         0.009080      0.019767     -0.004587
     11.22374      1.34748      2.29534        -0.004950     -0.000679      0.001965
      9.28855     -2.30567      9.18100         0.000121     -0.012314      0.008012
      9.41611      8.86859      2.28554        -0.003180      0.016773     -0.006561
      7.44770      5.20203      9.16612        -0.001835     -0.016187      0.012098
     -0.35846      2.53402      4.59430        -0.002710     -0.020315      0.012804
     -2.33611     -1.12988     11.46197        -0.004432     -0.021423     -0.003433
     -2.19568     10.04157      4.58005         0.021964      0.021211      0.024553
     -4.16017      6.37459     11.46639         0.000915     -0.010804      0.002008
      6.97196      2.51743      4.60578        -0.000051     -0.002189      0.008579
      4.97236     -1.13865     11.47737         0.001395     -0.023038      0.016698
      5.18972     10.03094      4.58818        -0.013358      0.011578     -0.001005
      3.17440      6.38543     11.45227         0.004238     -0.014581      0.005867
      5.03287      2.31459      0.10226         0.003502      0.006192     -0.008522
      3.05998     -1.43096      7.14582        -0.012048     -0.013124      0.009919
      3.22453      9.85489      0.09128        -0.031160      0.017202      0.023767
      1.23958      6.22106      6.97973        -0.000606      0.004392     -0.006476
     12.35843      2.31484      0.10392         0.009550      0.002187     -0.013566
     10.43472     -1.34137      6.99160        -0.007977      0.009551     -0.007819
     10.55356      9.83724      0.10129        -0.014005      0.003786     -0.009097
      8.56930      6.19234      6.97891        -0.019905      0.009574      0.004578
     -1.49231      1.55734      6.77849         0.007156     -0.003430      0.015305
     -3.47355     -2.10100     13.65498         0.010923     -0.006015     -0.009909
     -3.29707      9.06575      6.78171         0.004674     -0.013813      0.000784
     -5.28205      5.37944     13.64410         0.019343     -0.002121     -0.002895
      5.83754      1.52670      6.78534        -0.018470     -0.004280      0.012302
      3.84806     -2.11133     13.66916        -0.015014     -0.005351      0.027219
      4.01943      9.07955      6.77025         0.009098     -0.014504      0.007634
      2.04154      5.41194     13.64266        -0.018130      0.002973      0.019406
      4.85042     -1.08692      2.07774         0.023442     -0.008910     -0.040991
      2.84516     -4.69069      8.96970         0.004049     -0.022086      0.005595
      3.04822      6.42948      2.10125         0.006923     -0.002821      0.002402
      1.08011      2.81155      8.98114         0.016670     -0.029562      0.000925
     12.18075     -1.08821      2.10150        -0.003770      0.003954      0.000600
     10.19904     -4.76005      9.00857         0.012444     -0.006016      0.003652
     10.37613      6.42812      2.10455        -0.006236      0.010686      0.008699
      8.39862      2.75882      9.01076         0.001734      0.001151      0.010625
     -1.31448      4.97412      4.76801        -0.014200      0.006296      0.000339
     -3.30379      1.29519     11.65001        -0.036845      0.031006      0.031418
      0.49840     -2.52765      4.76689        -0.031314     -0.030455     -0.020783
     -5.09646      8.82590     11.64110        -0.006189      0.003979     -0.003914
      6.00247      4.94951      4.78172        -0.007139      0.011019      0.000261
      4.02157      1.30368     11.65177         0.002982     -0.006418     -0.000418
      4.29408     12.49860      4.76050         0.006306     -0.014327     -0.018586
      2.22580      8.82388     11.65325        -0.006192     -0.001465      0.010213
      3.73498     -0.23798      4.26700         0.035702      0.040329      0.022244
      1.73096     -3.95048     11.22372        -0.002890      0.010310      0.003310
      1.93340      7.26386      4.31679         0.000693      0.003596      0.017119
     -0.05136      3.62193     11.19669        -0.010190      0.022946     -0.042929
     11.05082     -0.27547      4.31943         0.000386      0.010191     -0.012415
      9.05992     -3.91263     11.20690         0.000509      0.013358      0.001027
      9.25223      7.25882      4.31915         0.009103      0.019908     -0.002413
      7.25902      3.60125     11.20645        -0.009846      0.016890     -0.018941
     -0.18272      4.13802      2.55919        -0.002259     -0.010800      0.014940
     -2.16709      0.49474      9.43450         0.002117     -0.015090     -0.000658
     -2.03294     11.63852      2.53572        -0.007993      0.003749      0.029005
     -3.97284      7.97444      9.43517         0.002205     -0.007611      0.007833
      7.12548      4.12670      2.56811         0.002845      0.008593     -0.015252
      5.15234      0.47016      9.44389        -0.002986      0.005436     -0.011538
      5.38016     11.63181      2.54715        -0.021923      0.017959      0.011189
      3.34541      8.01655      9.43100        -0.003313     -0.008593      0.000158
      3.67890      3.87895      1.72517         0.003509     -0.006946      0.008793
      1.66573      0.23917      8.62634         0.008182      0.003878      0.009582
      1.86734     11.39104      1.73144         0.002479      0.016000      0.019907
     -0.12451      7.77950      8.60138         0.005869      0.002802      0.011841
     11.00949      3.87330      1.73352        -0.005574     -0.005939      0.007323
      9.08339      0.22325      8.62506         0.008851      0.021417      0.009139
      9.20208     11.39835      1.72154        -0.002923      0.003965      0.000608
      7.21386      7.72744      8.62353         0.001291     -0.002674      0.016596
     -0.13225      0.00842      5.15294        -0.006032      0.009900     -0.011491
     -2.13078     -3.65424     12.01393        -0.007036     -0.023005     -0.032912
     -1.93976      7.52444      5.14589        -0.004948      0.015250     -0.022501
     -3.92379      3.84485     12.01279         0.004742      0.011606     -0.004423
      7.21919     -0.00504      5.15301         0.020889      0.032568     -0.033261
      5.18769     -3.66782     12.03861        -0.002184     -0.031815     -0.026195
      5.37868      7.50476      5.16074         0.000991      0.008658     -0.015166
      3.39788      3.85880     12.01604         0.011031      0.018986     -0.003085
      1.30447      4.55458      4.73605         0.012138     -0.015688     -0.006353
     -0.67868      0.90047     11.60660        -0.034749     -0.030894     -0.017631
     -0.51878     12.04355      4.68927         0.037792     -0.014227      0.002126
     -2.47997      8.37595     11.61636         0.012112     -0.005712     -0.000687
      8.62862      4.54373      4.73238        -0.003121     -0.005888     -0.008233
      6.64227      0.87975     11.61383         0.000123     -0.000299      0.007753
      6.89121     12.02615      4.72046        -0.027748      0.011655     -0.000190
      4.84391      8.40504     11.60308         0.002508     -0.015455      0.003048
      2.22346     -0.68047      2.10068         0.001178     -0.002361      0.047695
      0.21967     -4.34919      9.05311        -0.005533      0.013163      0.016952
      0.43071      6.85170      2.14935         0.004932      0.015263      0.002703
     -1.54209      3.21572      9.02266        -0.001622      0.011834      0.008448
      9.56004     -0.67919      2.14439        -0.006012      0.007995      0.000031
      7.58575     -4.30491      9.01832        -0.004291      0.005950      0.009802
      7.75449      6.84344      2.15534        -0.007607      0.007872     -0.001214
      5.77702      3.18616      9.02706        -0.000054      0.000122      0.008339
      1.15759      1.77737      6.58534        -0.014214     -0.005927     -0.015637
     -0.82763     -1.88836     13.45164         0.024565      0.003638      0.026365
     -0.65470      9.31581      6.56989         0.008055      0.011294      0.003458
     -2.62947      5.61823     13.44570        -0.005966     -0.020859     -0.007249
      8.48566      1.76361      6.60120         0.013046      0.007082      0.006623
      6.49426     -1.89559     13.45969         0.012387      0.009645     -0.001276
      6.67081      9.27277      6.59603         0.006655      0.002321      0.001093
      4.68250      5.63831     13.44834         0.037961      0.001231      0.010886
      2.37802      2.11766      0.28341         0.008040     -0.007891      0.014646
      0.38604     -1.53426      7.19131         0.040056     -0.030731     -0.025708
      0.57862      9.61736      0.29691        -0.026049      0.001831     -0.020656
     -1.40432      5.98750      7.17612        -0.007420     -0.003606      0.010653
      9.71056      2.09651      0.30652        -0.020333     -0.003765     -0.022539
      7.80611     -1.53893      7.18083         0.019998      0.002474      0.026098
      7.90262      9.62709      0.29568         0.023962     -0.002988      0.027849
      5.92231      5.95914      7.18612         0.000225      0.000611      0.014754
      3.84582     -1.56550      5.49059         0.010169      0.009059      0.041620
 -----------------------------------------------------------------------------------
    total drift:                                0.090518     -0.048636     -0.024615


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.83087856 eV

  energy  without entropy=    -2156.83087856  energy(sigma->0) =    -2156.83087856



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


    POTLOK:  cpu time      1.5881: real time      1.5944


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




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


    WAVPRE:  cpu time      5.5443: real time      6.8587
    FEWALD:  cpu time      0.0106: real time      0.0106
    ORTHCH:  cpu time      0.6747: real time      0.6793
    POTLOK:  cpu time      1.5750: real time      1.5828
    EDDIAG:  cpu time     81.5411: real time     81.9834
    CHARGE:  cpu time      0.2245: real time      0.2256
 writing wavefunctions
     LOOP+:  cpu time   1924.7521: real time   1943.7718


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




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


    POTLOK:  cpu time      0.0563: real time      0.0567
    SETDIJ:  cpu time      1.5198: real time      1.5269
    TRIAL :  cpu time     83.7507: real time     84.2109
    CORREC:  cpu time     83.5604: real time     84.0043
    CHARGE:  cpu time      0.2214: real time      0.2225
    --------------------------------------------
      LOOP:  cpu time    169.1240: real time    170.0368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1476081E+00  (-0.1220293E+00)
 number of electron    1125.0000047 magnetization       2.9999999
 augmentation part      144.4730372 magnetization       2.2132338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42085.07907500
  -Hartree energ DENC   =    -27388.67307544
  -exchange      EXHF   =      4799.11277986
  -V(xc)+E(xc)   XCENC  =      1949.67416695
  PAW double counting   =    316970.96721332  -316140.33860864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11002.73056113
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.68326990 eV

  energy without entropy =    -2156.68326990  energy(sigma->0) =    -2156.68326990
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0519: real time      0.0522
    SETDIJ:  cpu time      1.5240: real time      1.5299
    TRIAL :  cpu time     83.6722: real time     84.1185
    CORREC:  cpu time     83.7788: real time     84.2175
    CHARGE:  cpu time      0.2223: real time      0.2233
    --------------------------------------------
      LOOP:  cpu time    169.2611: real time    170.1659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1220278E+00  (-0.1908112E-01)
 number of electron    1125.0000047 magnetization       2.9999999
 augmentation part      144.4774244 magnetization       2.2138951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42085.07907500
  -Hartree energ DENC   =    -27385.43363184
  -exchange      EXHF   =      4799.07038700
  -V(xc)+E(xc)   XCENC  =      1949.65282116
  PAW double counting   =    316948.67199129  -316118.03051476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11006.04116576
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.80529775 eV

  energy without entropy =    -2156.80529775  energy(sigma->0) =    -2156.80529775
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0559: real time      0.0562
    SETDIJ:  cpu time      1.5213: real time      1.5271
    TRIAL :  cpu time     84.5028: real time     84.9546
    CORREC:  cpu time     83.6260: real time     84.0614
    CHARGE:  cpu time      0.2268: real time      0.2279
    --------------------------------------------
      LOOP:  cpu time    169.9343: real time    170.8514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1908124E-01  (-0.3218862E-02)
 number of electron    1125.0000047 magnetization       2.9999999
 augmentation part      144.4760613 magnetization       2.2136400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42085.07907500
  -Hartree energ DENC   =    -27386.81976700
  -exchange      EXHF   =      4799.12936131
  -V(xc)+E(xc)   XCENC  =      1949.68437119
  PAW double counting   =    316919.47386313  -316088.87211885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.72490393
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82437899 eV

  energy without entropy =    -2156.82437899  energy(sigma->0) =    -2156.82437899
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0528: real time      0.0532
    SETDIJ:  cpu time      1.5204: real time      1.5263
    TRIAL :  cpu time     83.8422: real time     84.2869
    CORREC:  cpu time     83.4907: real time     83.9209
    CHARGE:  cpu time      0.2258: real time      0.2270
    --------------------------------------------
      LOOP:  cpu time    169.1330: real time    170.0276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3218862E-02  (-0.6153815E-03)
 number of electron    1125.0000047 magnetization       2.9999999
 augmentation part      144.4758425 magnetization       2.2136072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42085.07907500
  -Hartree energ DENC   =    -27386.86901155
  -exchange      EXHF   =      4799.11214927
  -V(xc)+E(xc)   XCENC  =      1949.67625137
  PAW double counting   =    316918.25345759  -316087.64246964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.66279006
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82759785 eV

  energy without entropy =    -2156.82759785  energy(sigma->0) =    -2156.82759785
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0551: real time      0.0555
    SETDIJ:  cpu time      1.5219: real time      1.5278
    TRIAL :  cpu time     83.7017: real time     84.1446
    CORREC:  cpu time     83.5162: real time     83.9554
    CHARGE:  cpu time      0.2291: real time      0.2301
    --------------------------------------------
      LOOP:  cpu time    169.0250: real time    169.9270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6153815E-03  (-0.1506227E-03)
 number of electron    1125.0000047 magnetization       2.9999999
 augmentation part      144.4761390 magnetization       2.2136662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42085.07907500
  -Hartree energ DENC   =    -27386.70353244
  -exchange      EXHF   =      4799.10246661
  -V(xc)+E(xc)   XCENC  =      1949.67172832
  PAW double counting   =    316926.19251257  -316095.58296820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.81323526
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82821324 eV

  energy without entropy =    -2156.82821324  energy(sigma->0) =    -2156.82821324
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0528: real time      0.0532
    SETDIJ:  cpu time      1.5223: real time      1.5280
    TRIAL :  cpu time     83.7090: real time     84.1515
    CORREC:  cpu time     83.8256: real time     84.2657
    CHARGE:  cpu time      0.2134: real time      0.2143
    --------------------------------------------
      LOOP:  cpu time    169.3327: real time    170.2253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1506226E-03  (-0.5270726E-04)
 number of electron    1125.0000047 magnetization       2.9999999
 augmentation part      144.4764207 magnetization       2.2137582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42085.07907500
  -Hartree energ DENC   =    -27386.75543605
  -exchange      EXHF   =      4799.10840994
  -V(xc)+E(xc)   XCENC  =      1949.67469303
  PAW double counting   =    316930.34870861  -316099.73776336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.77179119
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82836386 eV

  energy without entropy =    -2156.82836386  energy(sigma->0) =    -2156.82836386
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0537: real time      0.0541
    SETDIJ:  cpu time      1.5218: real time      1.5277
    TRIAL :  cpu time     83.8334: real time     84.2786
    CORREC:  cpu time     83.5906: real time     84.0286
    CHARGE:  cpu time      0.2239: real time      0.2249
    --------------------------------------------
      LOOP:  cpu time    169.2244: real time    170.1282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5270652E-04  (-0.2337133E-04)
 number of electron    1125.0000047 magnetization       2.9999999
 augmentation part      144.4763524 magnetization       2.2137819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42085.07907500
  -Hartree energ DENC   =    -27386.81067651
  -exchange      EXHF   =      4799.11164283
  -V(xc)+E(xc)   XCENC  =      1949.67640231
  PAW double counting   =    316930.82742408  -316100.21809069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.71993375
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82841656 eV

  energy without entropy =    -2156.82841656  energy(sigma->0) =    -2156.82841656
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0555: real time      0.0559
    SETDIJ:  cpu time      1.5242: real time      1.5293
    TRIAL :  cpu time     85.6768: real time     86.1594
    CORREC:  cpu time     83.5705: real time     84.0299
    CHARGE:  cpu time      0.2276: real time      0.2287
    --------------------------------------------
      LOOP:  cpu time    171.0556: real time    172.0273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2337176E-04  (-0.9564261E-05)
 number of electron    1125.0000047 magnetization       2.9999999
 augmentation part      144.4763122 magnetization       2.2138021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42085.07907500
  -Hartree energ DENC   =    -27386.79838338
  -exchange      EXHF   =      4799.10990275
  -V(xc)+E(xc)   XCENC  =      1949.67556528
  PAW double counting   =    316928.88299474  -316098.27311050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.73022399
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82843994 eV

  energy without entropy =    -2156.82843994  energy(sigma->0) =    -2156.82843994
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0564: real time      0.0568
    SETDIJ:  cpu time      1.5230: real time      1.5289
    TRIAL :  cpu time     83.7653: real time     84.2317
    CORREC:  cpu time     83.6477: real time     84.0773
    CHARGE:  cpu time      0.2265: real time      0.2276
    --------------------------------------------
      LOOP:  cpu time    169.2200: real time    170.1352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9564317E-05  (-0.3752584E-05)
 number of electron    1125.0000047 magnetization       2.9999999
 augmentation part      144.4763972 magnetization       2.2138482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42085.07907500
  -Hartree energ DENC   =    -27386.78993531
  -exchange      EXHF   =      4799.10942929
  -V(xc)+E(xc)   XCENC  =      1949.67536623
  PAW double counting   =    316927.21451402  -316096.60404870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.73859020
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82844950 eV

  energy without entropy =    -2156.82844950  energy(sigma->0) =    -2156.82844950
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0542: real time      0.0545
    SETDIJ:  cpu time      1.5182: real time      1.5266
    TRIAL :  cpu time     83.8752: real time     84.3148
    CORREC:  cpu time     83.7412: real time     84.2038
    CHARGE:  cpu time      0.2255: real time      0.2265
    --------------------------------------------
      LOOP:  cpu time    169.4154: real time    170.3408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3752215E-05  (-0.1728714E-05)
 number of electron    1125.0000047 magnetization       2.9999999
 augmentation part      144.4764092 magnetization       2.2138797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42085.07907500
  -Hartree energ DENC   =    -27386.80316025
  -exchange      EXHF   =      4799.11046418
  -V(xc)+E(xc)   XCENC  =      1949.67595783
  PAW double counting   =    316926.72140508  -316096.11160399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.72633126
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82845325 eV

  energy without entropy =    -2156.82845325  energy(sigma->0) =    -2156.82845325
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0560: real time      0.0563
    SETDIJ:  cpu time      1.5219: real time      1.5276
    TRIAL :  cpu time     83.8385: real time     84.2918
    CORREC:  cpu time     83.5456: real time     84.0006
    CHARGE:  cpu time      0.2239: real time      0.2251
    --------------------------------------------
      LOOP:  cpu time    169.1869: real time    170.1154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1728817E-05  (-0.1089672E-05)
 number of electron    1125.0000047 magnetization       2.9999999
 augmentation part      144.4764000 magnetization       2.2139115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42085.07907500
  -Hartree energ DENC   =    -27386.80608016
  -exchange      EXHF   =      4799.11060852
  -V(xc)+E(xc)   XCENC  =      1949.67606623
  PAW double counting   =    316926.58347108  -316095.97350041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.72383541
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82845498 eV

  energy without entropy =    -2156.82845498  energy(sigma->0) =    -2156.82845498
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0529: real time      0.0533
    SETDIJ:  cpu time      1.5236: real time      1.5295
    TRIAL :  cpu time     83.8236: real time     84.2671
    CORREC:  cpu time     83.4736: real time     83.9324
    CHARGE:  cpu time      0.2238: real time      0.2250
    --------------------------------------------
      LOOP:  cpu time    169.0986: real time    170.0209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1089593E-05  (-0.9016659E-06)
 number of electron    1125.0000047 magnetization       2.9999999
 augmentation part      144.4764072 magnetization       2.2139505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42085.07907500
  -Hartree energ DENC   =    -27386.80185232
  -exchange      EXHF   =      4799.11021400
  -V(xc)+E(xc)   XCENC  =      1949.67590560
  PAW double counting   =    316926.39161400  -316095.78165852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.72749400
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82845607 eV

  energy without entropy =    -2156.82845607  energy(sigma->0) =    -2156.82845607
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0549: real time      0.0553
    SETDIJ:  cpu time      1.5225: real time      1.5282
    TRIAL :  cpu time     83.7633: real time     84.2001
    CORREC:  cpu time     83.6804: real time     84.1264
    EDDIAG:  cpu time     81.6773: real time     82.1116
    CHARGE:  cpu time      0.2591: real time      0.2604
    --------------------------------------------
      LOOP:  cpu time    250.9691: real time    252.3054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9015876E-06  (-0.7854417E-06)
 number of electron    1125.0000047 magnetization       2.9999999
 augmentation part      144.4764118 magnetization       2.2139890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42085.07907500
  -Hartree energ DENC   =    -27386.80094992
  -exchange      EXHF   =      4799.11049170
  -V(xc)+E(xc)   XCENC  =      1949.67595484
  PAW double counting   =    316926.10125169  -316095.49146223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.72828735
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82845697 eV

  energy without entropy =    -2156.82845697  energy(sigma->0) =    -2156.82845697
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8708


 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  -6.4449       2  -6.3553       3  -6.3986       4  -6.3695       5  -6.4191
       6  -6.3934       7  -6.3636       8  -6.3840       9  -6.4203      10  -6.3728
      11  -6.4045      12  -6.3690      13  -6.4080      14  -6.2248      15  -6.3964
      16  -6.4124      17 -69.3296      18 -69.4025      19 -69.4365      20 -69.3708
      21 -69.3936      22 -69.4115      23 -69.3821      24 -69.4355      25 -69.3938
      26 -69.4102      27 -69.3748      28 -69.3890      29 -69.3815      30 -69.4203
      31 -69.4259      32 -84.0287      33 -84.0545      34 -84.0252      35 -84.0345
      36 -84.0416      37 -84.0184      38 -84.0103      39 -83.9997      40 -84.0117
      41 -84.0252      42 -84.0230      43 -84.0041      44 -83.8768      45 -84.0000
      46 -84.0231      47 -84.0474      48 -83.9884      49 -83.9641      50 -84.0132
      51 -84.0227      52 -84.0350      53 -83.9654      54 -84.0044      55 -84.0100
      56 -84.0187      57 -84.0384      58 -84.0308      59 -84.0077      60 -84.0062
      61 -84.0036      62 -84.0248      63 -84.0258      64 -83.6983      65 -83.6295
      66 -83.6782      67 -83.7056      68 -83.6834      69 -83.6694      70 -83.6820
      71 -83.6586      72 -83.6912      73 -83.6796      74 -83.7235      75 -83.6818
      76 -83.6877      77 -83.6759      78 -83.6697      79 -83.6780      80 -64.7206
      81 -64.7535      82 -64.7587      83 -64.7468      84 -64.6497      85 -64.7426
      86 -64.7647      87 -64.7805      88 -64.7637      89 -64.7565      90 -64.7661
      91 -64.7443      92 -64.7819      93 -64.7511      94 -64.7416      95 -64.7395
      96 -65.5832      97 -65.5297      98 -65.5627      99 -65.5740     100 -65.5786
     101 -65.5650     102 -65.5636     103 -65.5582     104 -65.5777     105 -65.5689
     106 -65.6255     107 -65.5632     108 -65.5710     109 -65.5559     110 -65.5766
     111 -65.5772     112 -64.6245     113 -64.7023     114 -64.6632     115 -64.6374
     116 -64.6573     117 -64.6332     118 -64.6294     119 -64.6549     120 -64.6472
     121 -64.6683     122 -64.6499     123 -64.6477     124 -64.6311     125 -64.6169
     126 -64.6502     127 -64.6490     128 -65.4823     129 -65.4304     130 -65.4454
     131 -65.4714     132 -65.4438     133 -65.4279     134 -65.4478     135 -65.4312
     136 -65.4473     137 -65.4400     138 -65.4944     139 -65.4455     140 -65.4486
     141 -65.4481     142 -65.4037     143 -65.4265     144 -64.7006     145 -64.3640
     146 -64.4111     147 -64.4579     148 -64.4245     149 -64.4014     150 -64.4231
     151 -64.3981     152 -64.4399     153 -64.4150     154 -64.4944     155 -64.4172
     156 -64.4150     157 -64.4018     158 -64.4311     159 -64.4147     160 -65.4508
     161 -65.4743     162 -65.4329     163 -65.4185     164 -65.4550     165 -65.4437
     166 -65.4311     167 -65.4283     168 -65.4528     169 -65.4421     170 -65.4377
     171 -65.4204     172 -65.3997     173 -65.4095     174 -65.4379     175 -65.4684
     176 -64.4000     177 -64.4148     178 -64.7055     179 -64.3900     180 -64.4070
     181 -64.3885     182 -64.4042     183 -64.3880     184 -64.4661     185 -64.3736
     186 -64.4090     187 -64.4018     188 -64.3935     189 -64.3829     190 -64.3848
     191 -64.3803     192 -65.5467     193 -65.5423     194 -65.5051     195 -65.5309
     196 -65.5265     197 -65.5154     198 -65.5199     199 -65.5140     200 -65.5271
     201 -65.5505     202 -65.5205     203 -65.5126     204 -65.5166     205 -65.4437
     206 -65.5209     207 -65.5165     208 -41.6867



 E-fermi :  -0.8767     XC(G=0):  -6.7127     alpha+bet : -9.1957

 Fermi energy:        -1.5332534113

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7875      1.00000
      2     -23.7618      1.00000
      3     -23.7524      1.00000
      4     -23.7470      1.00000
      5     -23.6349      1.00000
      6     -23.6232      1.00000
      7     -23.6153      1.00000
      8     -23.6071      1.00000
      9     -23.3737      1.00000
     10     -23.3411      1.00000
     11     -23.3380      1.00000
     12     -23.3153      1.00000
     13     -23.3010      1.00000
     14     -23.2834      1.00000
     15     -23.2686      1.00000
     16     -23.2508      1.00000
     17     -23.0707      1.00000
     18     -23.0432      1.00000
     19     -23.0327      1.00000
     20     -23.0209      1.00000
     21     -23.0161      1.00000
     22     -23.0098      1.00000
     23     -22.9975      1.00000
     24     -22.9922      1.00000
     25     -22.9887      1.00000
     26     -22.9744      1.00000
     27     -22.9642      1.00000
     28     -22.9517      1.00000
     29     -22.6250      1.00000
     30     -22.5901      1.00000
     31     -22.5738      1.00000
     32     -22.5527      1.00000
     33     -22.4544      1.00000
     34     -22.3858      1.00000
     35     -22.3669      1.00000
     36     -22.3566      1.00000
     37     -22.3494      1.00000
     38     -22.3262      1.00000
     39     -22.3154      1.00000
     40     -22.3093      1.00000
     41     -22.2982      1.00000
     42     -22.2954      1.00000
     43     -22.2762      1.00000
     44     -22.2644      1.00000
     45     -21.8536      1.00000
     46     -21.8465      1.00000
     47     -21.8312      1.00000
     48     -21.8287      1.00000
     49     -21.8219      1.00000
     50     -21.8205      1.00000
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    641       9.5989      0.00000
    642       9.6026      0.00000
    643       9.6243      0.00000
    644       9.6369      0.00000
    645       9.6697      0.00000
    646       9.7431      0.00000
    647       9.7732      0.00000
    648       9.7895      0.00000
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    655       9.9640      0.00000
    656       9.9875      0.00000
    657       9.9932      0.00000
    658      10.0141      0.00000
    659      10.0280      0.00000
    660      10.0520      0.00000
    661      10.0642      0.00000
    662      10.0696      0.00000
    663      10.0833      0.00000
    664      10.1016      0.00000
    665      10.1180      0.00000
    666      10.1439      0.00000
    667      10.1639      0.00000
    668      10.1784      0.00000
    669      10.1905      0.00000
    670      10.2198      0.00000
    671      10.2243      0.00000
    672      10.2398      0.00000
    673      10.2639      0.00000
    674      10.2687      0.00000
    675      10.2874      0.00000
    676      10.3252      0.00000
    677      10.3343      0.00000
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    693      10.6776      0.00000
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    695      10.6933      0.00000
    696      10.7359      0.00000
    697      10.7506      0.00000
    698      10.7676      0.00000
    699      10.8513      0.00000
    700      10.8728      0.00000
    701      10.8920      0.00000
    702      10.9003      0.00000
    703      10.9104      0.00000
    704      10.9398      0.00000
    705      10.9499      0.00000
    706      10.9576      0.00000
    707      10.9760      0.00000
    708      10.9959      0.00000
    709      11.0123      0.00000
    710      11.0539      0.00000
    711      11.0893      0.00000
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    718      11.2230      0.00000
    719      11.2321      0.00000
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    723      11.3225      0.00000
    724      11.3366      0.00000
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    727      11.3842      0.00000
    728      11.4006      0.00000
    729      11.4158      0.00000
    730      11.4315      0.00000
    731      11.4859      0.00000
    732      11.4915      0.00000
    733      11.5089      0.00000
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    738      11.5784      0.00000
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    763      11.9366      0.00000
    764      11.9477      0.00000
    765      11.9562      0.00000
    766      11.9719      0.00000
    767      12.0047      0.00000
    768      12.0216      0.00000
 Fermi energy:        -0.8767420442

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7867      1.00000
      2     -23.7609      1.00000
      3     -23.7520      1.00000
      4     -23.7454      1.00000
      5     -23.6348      1.00000
      6     -23.6221      1.00000
      7     -23.6153      1.00000
      8     -23.6051      1.00000
      9     -23.3723      1.00000
     10     -23.3401      1.00000
     11     -23.3370      1.00000
     12     -23.3146      1.00000
     13     -23.2995      1.00000
     14     -23.2823      1.00000
     15     -23.2673      1.00000
     16     -23.2497      1.00000
     17     -23.0690      1.00000
     18     -23.0427      1.00000
     19     -23.0309      1.00000
     20     -23.0206      1.00000
     21     -23.0156      1.00000
     22     -23.0095      1.00000
     23     -22.9973      1.00000
     24     -22.9907      1.00000
     25     -22.9880      1.00000
     26     -22.9723      1.00000
     27     -22.9640      1.00000
     28     -22.9477      1.00000
     29     -22.6233      1.00000
     30     -22.5892      1.00000
     31     -22.5719      1.00000
     32     -22.5520      1.00000
     33     -22.4531      1.00000
     34     -22.3848      1.00000
     35     -22.3656      1.00000
     36     -22.3559      1.00000
     37     -22.3477      1.00000
     38     -22.3252      1.00000
     39     -22.3144      1.00000
     40     -22.3077      1.00000
     41     -22.2973      1.00000
     42     -22.2945      1.00000
     43     -22.2754      1.00000
     44     -22.2622      1.00000
     45     -21.8544      1.00000
     46     -21.8460      1.00000
     47     -21.8316      1.00000
     48     -21.8294      1.00000
     49     -21.8216      1.00000
     50     -21.8204      1.00000
     51     -21.8181      1.00000
     52     -21.8174      1.00000
     53     -21.8158      1.00000
     54     -21.8101      1.00000
     55     -21.8057      1.00000
     56     -21.8042      1.00000
     57     -21.8005      1.00000
     58     -21.7986      1.00000
     59     -21.7968      1.00000
     60     -21.7928      1.00000
     61     -21.7874      1.00000
     62     -21.7863      1.00000
     63     -21.7813      1.00000
     64     -21.7717      1.00000
     65     -21.7366      1.00000
     66     -21.5453      1.00000
     67     -21.5064      1.00000
     68     -21.4896      1.00000
     69     -21.4853      1.00000
     70     -21.4664      1.00000
     71     -21.4161      1.00000
     72     -21.4046      1.00000
     73     -21.3912      1.00000
     74     -21.3744      1.00000
     75     -21.3666      1.00000
     76     -21.3634      1.00000
     77     -21.3555      1.00000
     78     -21.3520      1.00000
     79     -21.3454      1.00000
     80     -21.2585      1.00000
     81     -21.2180      1.00000
     82     -21.1521      1.00000
     83     -21.1397      1.00000
     84     -21.1168      1.00000
     85     -21.0946      1.00000
     86     -21.0814      1.00000
     87     -21.0718      1.00000
     88     -21.0542      1.00000
     89     -21.0529      1.00000
     90     -21.0373      1.00000
     91     -21.0135      1.00000
     92     -21.0116      1.00000
     93     -20.9970      1.00000
     94     -20.9933      1.00000
     95     -20.9867      1.00000
     96     -20.9835      1.00000
     97     -20.9776      1.00000
     98     -20.9676      1.00000
     99     -20.9590      1.00000
    100     -20.9524      1.00000
    101     -20.9483      1.00000
    102     -20.9418      1.00000
    103     -20.9369      1.00000
    104     -20.9358      1.00000
    105     -20.9276      1.00000
    106     -20.9179      1.00000
    107     -20.9105      1.00000
    108     -20.8978      1.00000
    109     -20.8873      1.00000
    110     -20.8855      1.00000
    111     -20.8823      1.00000
    112     -20.7533      1.00000
    113     -20.7391      1.00000
    114     -20.7369      1.00000
    115     -20.7330      1.00000
    116     -20.7281      1.00000
    117     -20.7224      1.00000
    118     -20.7148      1.00000
    119     -20.7116      1.00000
    120     -20.6871      1.00000
    121     -20.5813      1.00000
    122     -20.5656      1.00000
    123     -20.5553      1.00000
    124     -20.5545      1.00000
    125     -20.5458      1.00000
    126     -20.5392      1.00000
    127     -20.5363      1.00000
    128     -20.5327      1.00000
    129     -13.7314      1.00000
    130     -13.7099      1.00000
    131     -13.7085      1.00000
    132     -13.7053      1.00000
    133     -13.7001      1.00000
    134     -13.6959      1.00000
    135     -13.6947      1.00000
    136     -13.6872      1.00000
    137     -13.6865      1.00000
    138     -13.6838      1.00000
    139     -13.6832      1.00000
    140     -13.6806      1.00000
    141     -13.6757      1.00000
    142     -13.6736      1.00000
    143     -13.6727      1.00000
    144     -13.6718      1.00000
    145     -13.6660      1.00000
    146     -13.6642      1.00000
    147     -13.6635      1.00000
    148     -13.6626      1.00000
    149     -13.6600      1.00000
    150     -13.6573      1.00000
    151     -13.6562      1.00000
    152     -13.6552      1.00000
    153     -13.6471      1.00000
    154     -13.6456      1.00000
    155     -13.6427      1.00000
    156     -13.6394      1.00000
    157     -13.6369      1.00000
    158     -13.6364      1.00000
    159     -13.6352      1.00000
    160     -13.6290      1.00000
    161     -13.6279      1.00000
    162     -13.6243      1.00000
    163     -13.6232      1.00000
    164     -13.6230      1.00000
    165     -13.6171      1.00000
    166     -13.6144      1.00000
    167     -13.6086      1.00000
    168     -13.5999      1.00000
    169     -13.5917      1.00000
    170     -13.5911      1.00000
    171     -13.5865      1.00000
    172     -13.5796      1.00000
    173     -13.5773      1.00000
    174     -13.5207      1.00000
    175     -13.4993      1.00000
    176     -13.4524      1.00000
    177     -11.7946      1.00000
    178     -11.6788      1.00000
    179     -11.6113      1.00000
    180     -11.5739      1.00000
    181     -11.1969      1.00000
    182     -11.1868      1.00000
    183     -11.0664      1.00000
    184     -11.0631      1.00000
    185     -11.0183      1.00000
    186     -10.9402      1.00000
    187     -10.9298      1.00000
    188     -10.8932      1.00000
    189     -10.8850      1.00000
    190     -10.8241      1.00000
    191     -10.7888      1.00000
    192     -10.7274      1.00000
    193     -10.3869      1.00000
    194     -10.3542      1.00000
    195     -10.3070      1.00000
    196     -10.2905      1.00000
    197     -10.2606      1.00000
    198     -10.2206      1.00000
    199     -10.1756      1.00000
    200     -10.1404      1.00000
    201     -10.0645      1.00000
    202     -10.0419      1.00000
    203     -10.0095      1.00000
    204     -10.0033      1.00000
    205      -9.4615      1.00000
    206      -9.2732      1.00000
    207      -9.1427      1.00000
    208      -9.1344      1.00000
    209      -9.1191      1.00000
    210      -9.0888      1.00000
    211      -9.0800      1.00000
    212      -9.0776      1.00000
    213      -9.0695      1.00000
    214      -9.0161      1.00000
    215      -9.0042      1.00000
    216      -8.8835      1.00000
    217      -8.8470      1.00000
    218      -8.7035      1.00000
    219      -8.6497      1.00000
    220      -8.6255      1.00000
    221      -8.4794      1.00000
    222      -8.4046      1.00000
    223      -8.3016      1.00000
    224      -8.2565      1.00000
    225      -8.2282      1.00000
    226      -8.2183      1.00000
    227      -8.2109      1.00000
    228      -8.1999      1.00000
    229      -8.1903      1.00000
    230      -8.1841      1.00000
    231      -8.1807      1.00000
    232      -8.1501      1.00000
    233      -8.1014      1.00000
    234      -8.0893      1.00000
    235      -8.0815      1.00000
    236      -8.0667      1.00000
    237      -8.0407      1.00000
    238      -8.0156      1.00000
    239      -7.9956      1.00000
    240      -7.9639      1.00000
    241      -7.9530      1.00000
    242      -7.9493      1.00000
    243      -7.8898      1.00000
    244      -7.8370      1.00000
    245      -7.8323      1.00000
    246      -7.7918      1.00000
    247      -7.7856      1.00000
    248      -7.7698      1.00000
    249      -7.7525      1.00000
    250      -7.6929      1.00000
    251      -7.6780      1.00000
    252      -7.6664      1.00000
    253      -7.6486      1.00000
    254      -7.6323      1.00000
    255      -7.5919      1.00000
    256      -7.2048      1.00000
    257      -7.0391      1.00000
    258      -7.0318      1.00000
    259      -7.0208      1.00000
    260      -7.0086      1.00000
    261      -6.9999      1.00000
    262      -6.9924      1.00000
    263      -6.9838      1.00000
    264      -6.9713      1.00000
    265      -6.9689      1.00000
    266      -6.9493      1.00000
    267      -6.9276      1.00000
    268      -6.8831      1.00000
    269      -6.8555      1.00000
    270      -6.8373      1.00000
    271      -6.8254      1.00000
    272      -6.8219      1.00000
    273      -6.8123      1.00000
    274      -6.8005      1.00000
    275      -6.7667      1.00000
    276      -6.7357      1.00000
    277      -6.6916      1.00000
    278      -6.6765      1.00000
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    280      -6.6516      1.00000
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    282      -6.6361      1.00000
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    290      -6.4942      1.00000
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    300      -6.3309      1.00000
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    308      -5.9999      1.00000
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    318      -5.6057      1.00000
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    459      -3.4699      1.00000
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    461      -3.4408      1.00000
    462      -3.4302      1.00000
    463      -3.4289      1.00000
    464      -3.4160      1.00000
    465      -3.3973      1.00000
    466      -3.3798      1.00000
    467      -3.3615      1.00000
    468      -3.3454      1.00000
    469      -3.3237      1.00000
    470      -3.3063      1.00000
    471      -3.2922      1.00000
    472      -3.2864      1.00000
    473      -3.2729      1.00000
    474      -3.2709      1.00000
    475      -3.2596      1.00000
    476      -3.2478      1.00000
    477      -3.2464      1.00000
    478      -3.2430      1.00000
    479      -3.2309      1.00000
    480      -3.2254      1.00000
    481      -3.2157      1.00000
    482      -3.2088      1.00000
    483      -3.1938      1.00000
    484      -3.1677      1.00000
    485      -3.1619      1.00000
    486      -3.1566      1.00000
    487      -3.1184      1.00000
    488      -3.0960      1.00000
    489      -3.0832      1.00000
    490      -3.0762      1.00000
    491      -3.0697      1.00000
    492      -3.0652      1.00000
    493      -3.0587      1.00000
    494      -3.0491      1.00000
    495      -3.0361      1.00000
    496      -3.0343      1.00000
    497      -3.0110      1.00000
    498      -2.9969      1.00000
    499      -2.9913      1.00000
    500      -2.9715      1.00000
    501      -2.9653      1.00000
    502      -2.9319      1.00000
    503      -2.9258      1.00000
    504      -2.9218      1.00000
    505      -2.9136      1.00000
    506      -2.9100      1.00000
    507      -2.9071      1.00000
    508      -2.8964      1.00000
    509      -2.8953      1.00000
    510      -2.8832      1.00000
    511      -2.8593      1.00000
    512      -2.8239      1.00000
    513      -2.7892      1.00000
    514      -2.7777      1.00000
    515      -2.7736      1.00000
    516      -2.7591      1.00000
    517      -2.7398      1.00000
    518      -2.7325      1.00000
    519      -2.7273      1.00000
    520      -2.7138      1.00000
    521      -2.7018      1.00000
    522      -2.6893      1.00000
    523      -2.6783      1.00000
    524      -2.6679      1.00000
    525      -2.6591      1.00000
    526      -2.6505      1.00000
    527      -2.6419      1.00000
    528      -2.6325      1.00000
    529      -2.6314      1.00000
    530      -2.6139      1.00000
    531      -2.5955      1.00000
    532      -2.5810      1.00000
    533      -2.5646      1.00000
    534      -2.5571      1.00000
    535      -2.5321      1.00000
    536      -2.5157      1.00000
    537      -2.4643      1.00000
    538      -2.4443      1.00000
    539      -2.4200      1.00000
    540      -2.4025      1.00000
    541      -2.3530      1.00000
    542      -2.3475      1.00000
    543      -2.3167      1.00000
    544      -2.2962      1.00000
    545      -2.2816      1.00000
    546      -2.2179      1.00000
    547      -2.1965      1.00000
    548      -2.1774      1.00000
    549      -2.1581      1.00000
    550      -2.1214      1.00000
    551      -2.1199      1.00000
    552      -2.1132      1.00000
    553      -2.1058      1.00000
    554      -2.0979      1.00000
    555      -2.0905      1.00000
    556      -2.0652      1.00000
    557      -2.0511      1.00000
    558      -2.0195      1.00000
    559      -2.0087      1.00000
    560      -1.9817      1.00000
    561      -1.1459      1.00000
    562       4.4146      0.00000
    563       4.9171      0.00000
    564       4.9919      0.00000
    565       5.2341      0.00000
    566       5.5095      0.00000
    567       6.7404      0.00000
    568       6.7883      0.00000
    569       6.7903      0.00000
    570       6.8194      0.00000
    571       6.8403      0.00000
    572       6.9325      0.00000
    573       7.0131      0.00000
    574       7.0257      0.00000
    575       7.1019      0.00000
    576       7.1435      0.00000
    577       7.1773      0.00000
    578       7.2296      0.00000
    579       7.5291      0.00000
    580       7.8749      0.00000
    581       8.0107      0.00000
    582       8.0304      0.00000
    583       8.0413      0.00000
    584       8.0506      0.00000
    585       8.0724      0.00000
    586       8.1074      0.00000
    587       8.1791      0.00000
    588       8.2100      0.00000
    589       8.2520      0.00000
    590       8.2713      0.00000
    591       8.3144      0.00000
    592       8.4015      0.00000
    593       8.4682      0.00000
    594       8.4763      0.00000
    595       8.5164      0.00000
    596       8.5976      0.00000
    597       8.6816      0.00000
    598       8.7001      0.00000
    599       8.7258      0.00000
    600       8.7635      0.00000
    601       8.7717      0.00000
    602       8.7988      0.00000
    603       8.8603      0.00000
    604       8.8735      0.00000
    605       8.8857      0.00000
    606       8.9051      0.00000
    607       8.9105      0.00000
    608       8.9237      0.00000
    609       8.9647      0.00000
    610       8.9820      0.00000
    611       9.0215      0.00000
    612       9.0297      0.00000
    613       9.0334      0.00000
    614       9.0471      0.00000
    615       9.0682      0.00000
    616       9.0747      0.00000
    617       9.0993      0.00000
    618       9.1224      0.00000
    619       9.1529      0.00000
    620       9.1545      0.00000
    621       9.2326      0.00000
    622       9.2380      0.00000
    623       9.2533      0.00000
    624       9.2781      0.00000
    625       9.2910      0.00000
    626       9.3248      0.00000
    627       9.3578      0.00000
    628       9.3709      0.00000
    629       9.3756      0.00000
    630       9.4005      0.00000
    631       9.4150      0.00000
    632       9.4299      0.00000
    633       9.4355      0.00000
    634       9.4562      0.00000
    635       9.4751      0.00000
    636       9.5044      0.00000
    637       9.5265      0.00000
    638       9.5335      0.00000
    639       9.5563      0.00000
    640       9.5786      0.00000
    641       9.6018      0.00000
    642       9.6061      0.00000
    643       9.6295      0.00000
    644       9.6407      0.00000
    645       9.6741      0.00000
    646       9.7548      0.00000
    647       9.7770      0.00000
    648       9.7907      0.00000
    649       9.8303      0.00000
    650       9.8553      0.00000
    651       9.8681      0.00000
    652       9.8963      0.00000
    653       9.9075      0.00000
    654       9.9203      0.00000
    655       9.9668      0.00000
    656       9.9887      0.00000
    657      10.0005      0.00000
    658      10.0217      0.00000
    659      10.0316      0.00000
    660      10.0603      0.00000
    661      10.0660      0.00000
    662      10.0722      0.00000
    663      10.0878      0.00000
    664      10.1061      0.00000
    665      10.1264      0.00000
    666      10.1585      0.00000
    667      10.1706      0.00000
    668      10.1833      0.00000
    669      10.1941      0.00000
    670      10.2241      0.00000
    671      10.2313      0.00000
    672      10.2442      0.00000
    673      10.2654      0.00000
    674      10.2757      0.00000
    675      10.2930      0.00000
    676      10.3282      0.00000
    677      10.3415      0.00000
    678      10.3521      0.00000
    679      10.3850      0.00000
    680      10.3960      0.00000
    681      10.4365      0.00000
    682      10.4518      0.00000
    683      10.4618      0.00000
    684      10.4988      0.00000
    685      10.5257      0.00000
    686      10.5758      0.00000
    687      10.5781      0.00000
    688      10.5855      0.00000
    689      10.6327      0.00000
    690      10.6372      0.00000
    691      10.6567      0.00000
    692      10.6692      0.00000
    693      10.6851      0.00000
    694      10.6868      0.00000
    695      10.7016      0.00000
    696      10.7457      0.00000
    697      10.7555      0.00000
    698      10.7759      0.00000
    699      10.8569      0.00000
    700      10.8760      0.00000
    701      10.8957      0.00000
    702      10.9037      0.00000
    703      10.9185      0.00000
    704      10.9447      0.00000
    705      10.9543      0.00000
    706      10.9603      0.00000
    707      10.9795      0.00000
    708      10.9991      0.00000
    709      11.0292      0.00000
    710      11.0556      0.00000
    711      11.0912      0.00000
    712      11.1208      0.00000
    713      11.1349      0.00000
    714      11.1400      0.00000
    715      11.1571      0.00000
    716      11.1746      0.00000
    717      11.1996      0.00000
    718      11.2256      0.00000
    719      11.2371      0.00000
    720      11.2399      0.00000
    721      11.2552      0.00000
    722      11.2872      0.00000
    723      11.3257      0.00000
    724      11.3482      0.00000
    725      11.3721      0.00000
    726      11.3791      0.00000
    727      11.3886      0.00000
    728      11.4103      0.00000
    729      11.4196      0.00000
    730      11.4439      0.00000
    731      11.4869      0.00000
    732      11.4941      0.00000
    733      11.5118      0.00000
    734      11.5160      0.00000
    735      11.5365      0.00000
    736      11.5664      0.00000
    737      11.5802      0.00000
    738      11.5829      0.00000
    739      11.5990      0.00000
    740      11.6146      0.00000
    741      11.6294      0.00000
    742      11.6423      0.00000
    743      11.6625      0.00000
    744      11.6778      0.00000
    745      11.6909      0.00000
    746      11.6938      0.00000
    747      11.7004      0.00000
    748      11.7064      0.00000
    749      11.7328      0.00000
    750      11.7339      0.00000
    751      11.7481      0.00000
    752      11.7528      0.00000
    753      11.7934      0.00000
    754      11.8075      0.00000
    755      11.8191      0.00000
    756      11.8343      0.00000
    757      11.8478      0.00000
    758      11.8537      0.00000
    759      11.8791      0.00000
    760      11.8885      0.00000
    761      11.9175      0.00000
    762      11.9308      0.00000
    763      11.9345      0.00000
    764      11.9450      0.00000
    765      11.9577      0.00000
    766      11.9674      0.00000
    767      12.0004      0.00000
    768      12.0200      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
-14.249  -0.001  -0.015 -13.503  -0.001  -0.014   0.000   0.001
 -0.001 -14.266  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.273  -0.014  -0.003 -13.525   0.001   0.001
-13.503  -0.001  -0.014 -12.791  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.525  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.249  -0.001  -0.015 -13.503  -0.001  -0.014   0.000   0.001
 -0.001 -14.266  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.273  -0.014  -0.003 -13.525   0.001   0.001
-13.503  -0.001  -0.014 -12.791  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.525  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.882   0.054  -0.152  -0.836  -0.057   0.138   0.012   0.003   0.009  -0.001   0.017  -0.005  -0.008
  0.054   2.749  -0.021  -0.057  -0.719   0.017  -0.049  -0.009  -0.005   0.029  -0.019   0.000  -0.011
 -0.152  -0.021   2.624   0.138   0.017  -0.600   0.024   0.004  -0.011  -0.005  -0.010  -0.027   0.008
 -0.836  -0.057   0.138   0.792   0.060  -0.122  -0.021   0.001  -0.008  -0.001  -0.016   0.004   0.006
 -0.057  -0.719   0.017   0.060   0.694  -0.013   0.073  -0.002   0.004  -0.026   0.016   0.000   0.009
  0.138   0.017  -0.600  -0.122  -0.013   0.581  -0.036   0.001   0.010   0.004   0.008   0.022  -0.006
  0.012  -0.049   0.024  -0.021   0.073  -0.036   0.183  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.003  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.011  -0.008   0.004   0.010  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
 -0.001   0.029  -0.005  -0.001  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.017  -0.019  -0.010  -0.016   0.016   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.027   0.004   0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.008  -0.011   0.008   0.006   0.009  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.002  -0.001   0.000   0.002   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.011
    3        0.023   5.956   0.027   6.006
    4        0.024   5.959   0.028   6.011
    5        0.023   5.956   0.027   6.007
    6        0.024   5.957   0.027   6.008
    7        0.024   5.959   0.028   6.011
    8        0.024   5.957   0.027   6.008
    9        0.023   5.956   0.027   6.007
   10        0.024   5.957   0.027   6.008
   11        0.024   5.957   0.027   6.008
   12        0.024   5.958   0.028   6.010
   13        0.023   5.956   0.027   6.006
   14        0.026   5.962   0.030   6.018
   15        0.024   5.958   0.027   6.009
   16        0.023   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.475   0.000   0.883
   19        0.408   0.474   0.000   0.882
   20        0.410   0.478   0.000   0.887
   21        0.409   0.476   0.000   0.884
   22        0.408   0.475   0.000   0.883
   23        0.409   0.476   0.000   0.885
   24        0.408   0.474   0.000   0.882
   25        0.409   0.476   0.000   0.885
   26        0.409   0.478   0.000   0.887
   27        0.409   0.477   0.000   0.887
   28        0.408   0.476   0.000   0.884
   29        0.409   0.476   0.000   0.885
   30        0.408   0.474   0.000   0.882
   31        0.407   0.472   0.000   0.879
   32        0.670   1.045   0.000   1.715
   33        0.668   1.042   0.000   1.710
   34        0.670   1.046   0.000   1.716
   35        0.668   1.039   0.000   1.706
   36        0.669   1.042   0.000   1.711
   37        0.669   1.044   0.000   1.714
   38        0.670   1.045   0.000   1.714
   39        0.670   1.046   0.000   1.716
   40        0.670   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.044   0.000   1.713
   43        0.670   1.046   0.000   1.716
   44        0.674   1.052   0.000   1.725
   45        0.670   1.045   0.000   1.715
   46        0.669   1.044   0.000   1.714
   47        0.669   1.042   0.000   1.711
   48        0.673   1.050   0.000   1.722
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.711
   52        0.670   1.043   0.000   1.713
   53        0.673   1.050   0.000   1.723
   54        0.671   1.045   0.000   1.716
   55        0.671   1.045   0.000   1.716
   56        0.671   1.046   0.000   1.718
   57        0.670   1.043   0.000   1.713
   58        0.670   1.044   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.670   1.044   0.000   1.714
   61        0.670   1.043   0.000   1.713
   62        0.670   1.043   0.000   1.713
   63        0.671   1.044   0.000   1.715
   64        0.675   1.049   0.000   1.723
   65        0.673   1.046   0.000   1.719
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.714
   71        0.672   1.044   0.000   1.716
   72        0.672   1.042   0.000   1.714
   73        0.672   1.043   0.000   1.715
   74        0.674   1.049   0.000   1.723
   75        0.672   1.042   0.000   1.714
   76        0.672   1.042   0.000   1.713
   77        0.672   1.042   0.000   1.714
   78        0.673   1.044   0.000   1.717
   79        0.672   1.042   0.000   1.714
   80        1.552   3.707   0.000   5.259
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.251
   83        1.551   3.700   0.000   5.250
   84        1.556   3.652   0.000   5.207
   85        1.551   3.700   0.000   5.250
   86        1.551   3.700   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.251
   89        1.550   3.699   0.000   5.250
   90        1.550   3.700   0.000   5.250
   91        1.550   3.698   0.000   5.249
   92        1.551   3.700   0.000   5.251
   93        1.551   3.700   0.000   5.250
   94        1.551   3.700   0.000   5.251
   95        1.551   3.702   0.000   5.253
   96        1.552   3.739   0.000   5.291
   97        1.552   3.737   0.000   5.289
   98        1.551   3.734   0.000   5.285
   99        1.550   3.732   0.000   5.282
  100        1.551   3.733   0.000   5.284
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.734   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.285
  107        1.551   3.735   0.000   5.286
  108        1.551   3.735   0.000   5.285
  109        1.551   3.735   0.000   5.285
  110        1.551   3.734   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.708   0.000   5.260
  113        1.556   3.648   0.000   5.204
  114        1.552   3.707   0.000   5.258
  115        1.551   3.705   0.000   5.257
  116        1.551   3.705   0.000   5.256
  117        1.552   3.707   0.000   5.259
  118        1.552   3.706   0.000   5.258
  119        1.552   3.706   0.000   5.258
  120        1.552   3.706   0.000   5.258
  121        1.551   3.705   0.000   5.257
  122        1.552   3.706   0.000   5.258
  123        1.552   3.708   0.000   5.260
  124        1.551   3.704   0.000   5.255
  125        1.552   3.706   0.000   5.257
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.257
  128        1.551   3.755   0.000   5.306
  129        1.549   3.749   0.000   5.298
  130        1.550   3.753   0.000   5.303
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.753   0.000   5.303
  134        1.550   3.751   0.000   5.301
  135        1.550   3.753   0.000   5.303
  136        1.550   3.752   0.000   5.302
  137        1.550   3.754   0.000   5.304
  138        1.551   3.760   0.000   5.311
  139        1.550   3.751   0.000   5.301
  140        1.550   3.752   0.000   5.301
  141        1.550   3.752   0.000   5.302
  142        1.550   3.754   0.000   5.304
  143        1.550   3.754   0.000   5.304
  144        1.558   3.632   0.000   5.191
  145        1.554   3.696   0.000   5.250
  146        1.553   3.691   0.000   5.244
  147        1.553   3.692   0.000   5.245
  148        1.553   3.691   0.000   5.244
  149        1.553   3.691   0.000   5.244
  150        1.553   3.692   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.692   0.000   5.244
  153        1.553   3.691   0.000   5.244
  154        1.554   3.694   0.000   5.248
  155        1.553   3.692   0.000   5.245
  156        1.553   3.690   0.000   5.243
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.691   0.000   5.243
  160        1.555   3.734   0.000   5.288
  161        1.554   3.733   0.000   5.287
  162        1.555   3.732   0.000   5.287
  163        1.554   3.731   0.000   5.285
  164        1.555   3.733   0.000   5.287
  165        1.555   3.734   0.000   5.289
  166        1.555   3.734   0.000   5.289
  167        1.555   3.733   0.000   5.287
  168        1.555   3.733   0.000   5.288
  169        1.555   3.733   0.000   5.287
  170        1.555   3.733   0.000   5.287
  171        1.555   3.733   0.000   5.288
  172        1.555   3.732   0.000   5.287
  173        1.555   3.734   0.000   5.288
  174        1.555   3.733   0.000   5.288
  175        1.555   3.734   0.000   5.289
  176        1.554   3.699   0.000   5.252
  177        1.554   3.700   0.000   5.254
  178        1.557   3.634   0.000   5.191
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.252
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.252
  184        1.554   3.700   0.000   5.254
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.253
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.742   0.000   5.296
  193        1.554   3.741   0.000   5.295
  194        1.553   3.739   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.554   3.742   0.000   5.295
  197        1.554   3.741   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.742   0.000   5.296
  200        1.554   3.743   0.000   5.297
  201        1.554   3.742   0.000   5.296
  202        1.554   3.740   0.000   5.294
  203        1.554   3.741   0.000   5.295
  204        1.554   3.741   0.000   5.295
  205        1.555   3.747   0.000   5.302
  206        1.554   3.740   0.000   5.294
  207        1.554   3.741   0.000   5.294
  208        0.452   0.683   5.972   7.107
--------------------------------------------------
tot        237.885 629.182   6.411 873.477



 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  -0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000  -0.000
   22       -0.000   0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000   0.000   0.000
   44        0.003   0.005   0.000   0.007
   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   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63       -0.000   0.000   0.000   0.000
   64        0.002   0.003   0.000   0.005
   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        0.007   0.062   0.000   0.069
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.003
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.006   0.033   0.000   0.039
  114        0.000   0.000   0.000   0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000   0.000   0.000   0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000  -0.000
  138        0.000   0.001   0.000   0.001
  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   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.029   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.002   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   0.000   0.000   0.000
  173        0.000  -0.000   0.000  -0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.003   0.002   0.000   0.005
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203        0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.008   0.046   2.652   2.706
--------------------------------------------------
tot          0.039   0.193   2.651   2.883

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    153.2977: real time    154.0844
    FORNL :  cpu time      0.6776: real time      0.6809
    STRESS:  cpu time      2.0869: real time      2.0967
    FORCOR:  cpu time      0.0323: real time      0.0324
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2299.90647  2299.90647  2299.90647
  Ewald  -14316.01571-13274.77735-14494.94798   357.51924  -310.37752   968.63905
  Hartree  8838.37579  9818.95641  8729.47030   230.23800  -206.68147   752.14205
  E(xc)   -3237.46587 -3233.86238 -3236.96659    -1.05959     0.19760     0.03650
  Local  -10583.11135-12579.90476-10280.14642  -589.78797   518.89321 -1716.91017
  n-local  -222.26681  -280.50081  -247.01394    13.63348    -0.99793    -0.94916
  augment   747.40873   752.34071   751.02618    -2.17480     0.33779    -0.58157
  Kinetic 19502.70912 19513.49248 19521.84347    -1.28967    13.62505    -2.31865
  Fock    -3108.55429 -3102.71359 -3108.52573    -1.11505    -1.12686     0.30495
  -------------------------------------------------------------------------------------
  Total     -79.01392   -87.06281   -65.35422     5.96363    13.86988     0.36299
  in kB     -41.76998   -46.02495   -34.54890     3.15262     7.33218     0.19189
  external pressure =      -40.78 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
 -----------------------------------------------------------------------------------------------
   0.369E+01 -.209E+02 0.335E+02   -.395E+01 0.207E+02 -.330E+02   0.210E+00 0.141E+00 -.394E+00
   -.778E+00 -.101E+02 0.232E+02   0.474E+00 0.968E+01 -.228E+02   0.238E+00 0.290E+00 -.319E+00
   -.757E+01 0.217E+02 0.402E+02   0.733E+01 -.219E+02 -.396E+02   0.171E+00 0.155E+00 -.476E+00
   0.228E+01 -.924E+01 0.345E+02   -.254E+01 0.893E+01 -.339E+02   0.199E+00 0.240E+00 -.419E+00
   0.322E+01 -.966E+01 0.354E+02   -.347E+01 0.936E+01 -.348E+02   0.193E+00 0.218E+00 -.443E+00
   0.552E+01 -.538E+01 0.289E+02   -.579E+01 0.508E+01 -.284E+02   0.204E+00 0.222E+00 -.391E+00
   0.269E+01 -.343E+01 0.347E+02   -.306E+01 0.315E+01 -.341E+02   0.291E+00 0.214E+00 -.433E+00
   0.478E+01 -.693E+01 0.327E+02   -.508E+01 0.663E+01 -.322E+02   0.229E+00 0.223E+00 -.418E+00
   0.957E+00 0.273E+01 -.318E+02   -.715E+00 -.243E+01 0.312E+02   -.182E+00 -.225E+00 0.465E+00
   0.163E+01 0.780E+01 -.332E+02   -.136E+01 -.753E+01 0.326E+02   -.210E+00 -.202E+00 0.411E+00
   -.270E+01 0.119E+02 -.313E+02   0.296E+01 -.116E+02 0.307E+02   -.194E+00 -.201E+00 0.450E+00
   -.229E+01 0.785E+01 -.305E+02   0.258E+01 -.754E+01 0.300E+02   -.227E+00 -.232E+00 0.412E+00
   -.655E+01 0.740E+00 -.290E+02   0.685E+01 -.458E+00 0.285E+02   -.230E+00 -.212E+00 0.418E+00
   -.170E+02 0.153E+02 -.696E+02   0.170E+02 -.149E+02 0.687E+02   -.348E-01 -.302E+00 0.740E+00
   -.165E+01 0.115E+02 -.331E+02   0.197E+01 -.112E+02 0.325E+02   -.245E+00 -.257E+00 0.417E+00
   -.441E+01 0.413E+01 -.317E+02   0.468E+01 -.383E+01 0.311E+02   -.205E+00 -.227E+00 0.411E+00
   -.166E+02 -.461E+01 -.660E+01   0.156E+02 0.431E+01 0.572E+01   0.110E+01 0.358E+00 0.920E+00
   -.141E+02 -.795E+01 -.593E+01   0.132E+02 0.720E+01 0.506E+01   0.983E+00 0.823E+00 0.915E+00
   -.135E+02 -.768E+01 -.554E+01   0.127E+02 0.684E+01 0.481E+01   0.791E+00 0.923E+00 0.762E+00
   -.114E+02 -.899E+01 -.387E+01   0.110E+02 0.817E+01 0.325E+01   0.426E+00 0.922E+00 0.622E+00
   -.128E+02 -.754E+01 -.697E+01   0.119E+02 0.684E+01 0.608E+01   0.914E+00 0.772E+00 0.891E+00
   -.135E+02 -.661E+01 -.497E+01   0.126E+02 0.586E+01 0.414E+01   0.880E+00 0.838E+00 0.863E+00
   -.134E+02 -.683E+01 -.534E+01   0.125E+02 0.612E+01 0.458E+01   0.933E+00 0.821E+00 0.769E+00
   0.144E+02 0.824E+01 0.615E+01   -.135E+02 -.747E+01 -.526E+01   -.912E+00 -.859E+00 -.931E+00
   0.140E+02 0.590E+01 0.522E+01   -.131E+02 -.515E+01 -.449E+01   -.890E+00 -.817E+00 -.742E+00
   0.160E+02 0.786E+01 0.945E+01   -.152E+02 -.704E+01 -.885E+01   -.771E+00 -.906E+00 -.622E+00
   0.143E+02 0.107E+02 0.646E+01   -.135E+02 -.981E+01 -.552E+01   -.885E+00 -.103E+01 -.972E+00
   0.136E+02 0.786E+01 0.458E+01   -.126E+02 -.708E+01 -.386E+01   -.993E+00 -.857E+00 -.726E+00
   0.123E+02 0.219E+01 0.266E+01   -.114E+02 -.148E+01 -.184E+01   -.922E+00 -.788E+00 -.855E+00
   0.139E+02 0.773E+01 0.622E+01   -.129E+02 -.693E+01 -.550E+01   -.106E+01 -.878E+00 -.713E+00
   0.133E+02 0.995E+01 0.378E+01   -.124E+02 -.925E+01 -.292E+01   -.102E+01 -.773E+00 -.884E+00
   -.214E+02 -.135E+02 -.215E+02   0.235E+02 0.137E+02 0.209E+02   -.199E+01 -.307E+00 0.706E+00
   -.191E+02 -.177E+02 -.232E+02   0.212E+02 0.181E+02 0.225E+02   -.198E+01 -.358E+00 0.760E+00
   -.255E+02 -.116E+02 -.140E+02   0.275E+02 0.118E+02 0.135E+02   -.192E+01 -.253E+00 0.511E+00
   -.216E+02 -.634E+01 -.251E+02   0.238E+02 0.648E+01 0.244E+02   -.212E+01 -.151E+00 0.748E+00
   -.205E+02 -.117E+02 -.209E+02   0.226E+02 0.120E+02 0.202E+02   -.208E+01 -.224E+00 0.806E+00
   -.207E+02 -.144E+02 -.197E+02   0.228E+02 0.148E+02 0.191E+02   -.201E+01 -.291E+00 0.666E+00
   -.198E+02 -.132E+02 -.188E+02   0.218E+02 0.135E+02 0.181E+02   -.182E+01 -.181E+00 0.777E+00
   -.193E+02 -.105E+02 -.205E+02   0.214E+02 0.109E+02 0.199E+02   -.206E+01 -.340E+00 0.692E+00
   0.278E+02 0.910E+01 0.199E+02   -.303E+02 -.960E+01 -.194E+02   0.256E+01 0.500E+00 -.559E+00
   0.222E+02 0.127E+02 0.207E+02   -.243E+02 -.129E+02 -.199E+02   0.204E+01 0.153E+00 -.808E+00
   0.213E+02 0.141E+02 0.213E+02   -.233E+02 -.144E+02 -.206E+02   0.198E+01 0.338E+00 -.705E+00
   0.219E+02 0.135E+02 0.198E+02   -.238E+02 -.138E+02 -.193E+02   0.177E+01 0.378E+00 -.489E+00
   -.138E+01 0.933E+01 0.241E+02   -.181E+01 -.101E+02 -.228E+02   0.339E+01 0.871E+00 -.129E+01
   0.210E+02 0.117E+02 0.194E+02   -.229E+02 -.119E+02 -.188E+02   0.185E+01 0.214E+00 -.638E+00
   0.207E+02 0.118E+02 0.207E+02   -.227E+02 -.121E+02 -.200E+02   0.209E+01 0.251E+00 -.681E+00
   0.203E+02 0.129E+02 0.197E+02   -.224E+02 -.132E+02 -.190E+02   0.208E+01 0.258E+00 -.618E+00
   -.905E+01 0.437E+01 -.268E+02   0.115E+02 -.443E+01 0.241E+02   -.228E+01 0.574E-01 0.259E+01
   0.585E+01 0.220E+01 -.410E+02   -.272E+01 -.278E+01 0.383E+02   -.313E+01 0.544E+00 0.270E+01
   -.101E+02 0.129E+02 -.278E+02   0.124E+02 -.126E+02 0.250E+02   -.242E+01 -.228E+00 0.282E+01
   -.100E+02 0.928E+01 -.304E+02   0.123E+02 -.913E+01 0.274E+02   -.225E+01 -.116E+00 0.295E+01
   -.922E+01 0.801E+01 -.291E+02   0.115E+02 -.780E+01 0.263E+02   -.222E+01 -.233E+00 0.269E+01
   -.142E+02 0.731E+01 -.337E+02   0.160E+02 -.727E+01 0.304E+02   -.171E+01 -.482E-01 0.332E+01
   -.808E+01 0.110E+02 -.287E+02   0.104E+02 -.108E+02 0.258E+02   -.226E+01 -.183E+00 0.284E+01
   -.851E+01 0.107E+02 -.284E+02   0.108E+02 -.103E+02 0.256E+02   -.228E+01 -.323E+00 0.283E+01
   0.129E+02 -.142E+02 0.302E+02   -.152E+02 0.139E+02 -.274E+02   0.221E+01 0.214E+00 -.276E+01
   0.102E+02 -.962E+01 0.268E+02   -.125E+02 0.943E+01 -.240E+02   0.236E+01 0.140E+00 -.274E+01
   0.102E+02 -.347E+01 0.297E+02   -.125E+02 0.303E+01 -.267E+02   0.234E+01 0.433E+00 -.288E+01
   0.797E+01 -.100E+02 0.315E+02   -.105E+02 0.964E+01 -.288E+02   0.248E+01 0.349E+00 -.271E+01
   0.444E+01 -.175E+02 0.282E+02   -.667E+01 0.170E+02 -.255E+02   0.212E+01 0.482E+00 -.259E+01
   0.832E+01 -.847E+01 0.278E+02   -.107E+02 0.827E+01 -.250E+02   0.225E+01 0.111E+00 -.271E+01
   0.954E+01 -.634E+01 0.296E+02   -.118E+02 0.612E+01 -.268E+02   0.220E+01 0.201E+00 -.284E+01
   0.859E+01 -.102E+02 0.303E+02   -.108E+02 0.990E+01 -.275E+02   0.225E+01 0.332E+00 -.276E+01
   0.259E+01 -.263E+02 0.545E+01   -.581E+01 0.245E+02 -.346E+01   0.323E+01 0.170E+01 -.185E+01
   -.284E+01 -.125E+02 -.174E+02   -.725E+00 0.106E+02 0.197E+02   0.353E+01 0.189E+01 -.224E+01
   -.115E+01 -.179E+02 -.143E+02   -.223E+01 0.159E+02 0.163E+02   0.338E+01 0.209E+01 -.194E+01
   -.108E+01 -.212E+02 -.131E+02   -.250E+01 0.189E+02 0.152E+02   0.353E+01 0.231E+01 -.221E+01
   -.816E+00 -.221E+02 -.129E+02   -.256E+01 0.199E+02 0.149E+02   0.330E+01 0.219E+01 -.200E+01
   0.729E+00 -.184E+02 -.155E+02   -.413E+01 0.162E+02 0.176E+02   0.337E+01 0.205E+01 -.199E+01
   -.657E+00 -.178E+02 -.129E+02   -.286E+01 0.157E+02 0.149E+02   0.345E+01 0.217E+01 -.206E+01
   -.157E+00 -.204E+02 -.132E+02   -.327E+01 0.183E+02 0.153E+02   0.335E+01 0.209E+01 -.205E+01
   0.206E+01 0.183E+02 0.145E+02   0.141E+01 -.162E+02 -.165E+02   -.342E+01 -.210E+01 0.208E+01
   0.128E+01 0.186E+02 0.123E+02   0.221E+01 -.164E+02 -.144E+02   -.359E+01 -.225E+01 0.200E+01
   0.152E+02 0.324E+02 0.237E+02   -.122E+02 -.302E+02 -.258E+02   -.277E+01 -.215E+01 0.220E+01
   0.785E+00 0.192E+02 0.134E+02   0.269E+01 -.173E+02 -.154E+02   -.340E+01 -.185E+01 0.204E+01
   -.481E+00 0.174E+02 0.151E+02   0.392E+01 -.153E+02 -.171E+02   -.343E+01 -.207E+01 0.197E+01
   -.902E-01 0.193E+02 0.994E+01   0.360E+01 -.172E+02 -.120E+02   -.345E+01 -.215E+01 0.205E+01
   -.255E+01 0.240E+02 0.169E+02   0.577E+01 -.217E+02 -.187E+02   -.320E+01 -.231E+01 0.174E+01
   0.606E+00 0.200E+02 0.143E+02   0.278E+01 -.176E+02 -.163E+02   -.334E+01 -.232E+01 0.202E+01
   0.693E+02 0.673E+02 -.161E+02   -.822E+02 -.805E+02 0.224E+02   0.104E+02 0.107E+02 -.510E+01
   0.671E+02 0.663E+02 -.196E+02   -.799E+02 -.789E+02 0.259E+02   0.104E+02 0.103E+02 -.515E+01
   0.661E+02 0.686E+02 -.166E+02   -.789E+02 -.810E+02 0.230E+02   0.104E+02 0.102E+02 -.520E+01
   0.662E+02 0.682E+02 -.185E+02   -.790E+02 -.806E+02 0.249E+02   0.104E+02 0.101E+02 -.522E+01
   -.246E+02 0.895E+02 -.355E+02   0.789E+01 -.103E+03 0.425E+02   0.135E+02 0.106E+02 -.564E+01
   0.630E+02 0.660E+02 -.194E+02   -.756E+02 -.787E+02 0.259E+02   0.102E+02 0.103E+02 -.528E+01
   0.659E+02 0.645E+02 -.191E+02   -.790E+02 -.770E+02 0.256E+02   0.106E+02 0.102E+02 -.531E+01
   0.651E+02 0.669E+02 -.202E+02   -.780E+02 -.794E+02 0.267E+02   0.105E+02 0.102E+02 -.534E+01
   -.667E+02 -.673E+02 0.157E+02   0.797E+02 0.799E+02 -.220E+02   -.105E+02 -.103E+02 0.513E+01
   -.652E+02 -.753E+02 0.149E+02   0.781E+02 0.873E+02 -.214E+02   -.105E+02 -.977E+01 0.530E+01
   -.698E+02 -.655E+02 0.202E+02   0.829E+02 0.777E+02 -.262E+02   -.106E+02 -.995E+01 0.487E+01
   -.699E+02 -.533E+02 0.884E+01   0.829E+02 0.657E+02 -.148E+02   -.105E+02 -.101E+02 0.488E+01
   -.649E+02 -.642E+02 0.186E+02   0.777E+02 0.767E+02 -.250E+02   -.104E+02 -.102E+02 0.519E+01
   -.641E+02 -.718E+02 0.213E+02   0.768E+02 0.850E+02 -.279E+02   -.103E+02 -.107E+02 0.539E+01
   -.613E+02 -.692E+02 0.243E+02   0.738E+02 0.820E+02 -.311E+02   -.102E+02 -.104E+02 0.557E+01
   -.636E+02 -.635E+02 0.198E+02   0.765E+02 0.759E+02 -.266E+02   -.104E+02 -.101E+02 0.548E+01
   -.307E+02 -.601E+02 -.846E+02   0.375E+02 0.681E+02 0.101E+03   -.554E+01 -.644E+01 -.132E+02
   -.127E+02 -.518E+02 -.111E+03   0.166E+02 0.605E+02 0.128E+03   -.317E+01 -.702E+01 -.144E+02
   -.354E+02 -.440E+02 -.900E+02   0.428E+02 0.517E+02 0.106E+03   -.596E+01 -.626E+01 -.127E+02
   -.317E+02 -.499E+02 -.909E+02   0.385E+02 0.576E+02 0.107E+03   -.554E+01 -.630E+01 -.127E+02
   -.318E+02 -.524E+02 -.916E+02   0.387E+02 0.601E+02 0.107E+03   -.569E+01 -.627E+01 -.128E+02
   -.335E+02 -.474E+02 -.949E+02   0.408E+02 0.549E+02 0.111E+03   -.594E+01 -.604E+01 -.128E+02
   -.298E+02 -.457E+02 -.902E+02   0.367E+02 0.533E+02 0.106E+03   -.561E+01 -.623E+01 -.127E+02
   -.326E+02 -.483E+02 -.887E+02   0.400E+02 0.559E+02 0.104E+03   -.597E+01 -.613E+01 -.125E+02
   0.357E+02 0.447E+02 0.937E+02   -.428E+02 -.523E+02 -.109E+03   0.577E+01 0.620E+01 0.127E+02
   0.324E+02 0.478E+02 0.878E+02   -.392E+02 -.555E+02 -.104E+03   0.558E+01 0.625E+01 0.128E+02
   0.421E+02 0.628E+02 0.939E+02   -.496E+02 -.709E+02 -.109E+03   0.603E+01 0.660E+01 0.124E+02
   0.347E+02 0.485E+02 0.918E+02   -.423E+02 -.561E+02 -.107E+03   0.615E+01 0.616E+01 0.127E+02
   0.273E+02 0.412E+02 0.930E+02   -.343E+02 -.489E+02 -.108E+03   0.570E+01 0.629E+01 0.126E+02
   0.308E+02 0.502E+02 0.862E+02   -.381E+02 -.578E+02 -.102E+03   0.588E+01 0.623E+01 0.128E+02
   0.306E+02 0.543E+02 0.931E+02   -.377E+02 -.620E+02 -.109E+03   0.574E+01 0.622E+01 0.127E+02
   0.309E+02 0.478E+02 0.929E+02   -.380E+02 -.554E+02 -.109E+03   0.572E+01 0.614E+01 0.128E+02
   -.107E+03 -.506E+01 0.726E+01   0.125E+03 0.655E+01 -.972E+01   -.142E+02 -.121E+01 0.199E+01
   -.616E+02 -.271E+01 -.863E+02   0.827E+02 0.125E+01 0.836E+02   -.172E+02 0.120E+01 0.224E+01
   -.106E+03 -.848E+00 0.992E+01   0.124E+03 0.257E+01 -.129E+02   -.140E+02 -.142E+01 0.233E+01
   -.105E+03 -.292E+01 0.884E+01   0.122E+03 0.454E+01 -.117E+02   -.140E+02 -.132E+01 0.225E+01
   -.103E+03 -.371E+01 0.794E+01   0.120E+03 0.501E+01 -.107E+02   -.140E+02 -.105E+01 0.224E+01
   -.105E+03 -.378E+01 0.827E+01   0.123E+03 0.496E+01 -.111E+02   -.143E+02 -.955E+00 0.223E+01
   -.103E+03 -.153E+00 0.995E+01   0.120E+03 0.153E+01 -.127E+02   -.141E+02 -.113E+01 0.216E+01
   -.104E+03 -.168E+01 0.110E+02   0.121E+03 0.335E+01 -.140E+02   -.140E+02 -.137E+01 0.234E+01
   0.108E+03 -.101E+01 -.676E+01   -.125E+03 -.630E+00 0.943E+01   0.142E+02 0.133E+01 -.214E+01
   0.106E+03 0.273E+01 -.110E+02   -.123E+03 -.409E+01 0.140E+02   0.139E+02 0.112E+01 -.233E+01
   0.107E+03 0.819E+01 -.972E+01   -.124E+03 -.958E+01 0.127E+02   0.139E+02 0.113E+01 -.236E+01
   0.106E+03 0.465E+01 -.393E+01   -.124E+03 -.670E+01 0.667E+01   0.139E+02 0.168E+01 -.215E+01
   0.963E+02 -.115E+02 -.125E+02   -.114E+03 0.967E+01 0.151E+02   0.141E+02 0.149E+01 -.210E+01
   0.102E+03 0.362E+01 -.110E+02   -.119E+03 -.508E+01 0.138E+02   0.138E+02 0.119E+01 -.230E+01
   0.102E+03 0.799E+01 -.851E+01   -.120E+03 -.915E+01 0.112E+02   0.142E+02 0.941E+00 -.210E+01
   0.103E+03 0.127E+01 -.738E+01   -.120E+03 -.253E+01 0.101E+02   0.141E+02 0.102E+01 -.220E+01
   -.714E+02 -.295E+02 -.297E+02   0.795E+02 0.341E+02 0.378E+02   -.657E+01 -.370E+01 -.656E+01
   -.645E+02 -.206E+02 -.553E+02   0.723E+02 0.263E+02 0.619E+02   -.628E+01 -.464E+01 -.538E+01
   -.634E+02 -.239E+02 -.503E+02   0.708E+02 0.283E+02 0.581E+02   -.605E+01 -.356E+01 -.641E+01
   -.631E+02 -.315E+02 -.494E+02   0.711E+02 0.366E+02 0.570E+02   -.646E+01 -.416E+01 -.613E+01
   -.633E+02 -.277E+02 -.476E+02   0.711E+02 0.322E+02 0.556E+02   -.640E+01 -.372E+01 -.647E+01
   -.615E+02 -.203E+02 -.520E+02   0.692E+02 0.244E+02 0.605E+02   -.620E+01 -.329E+01 -.692E+01
   -.621E+02 -.220E+02 -.488E+02   0.697E+02 0.264E+02 0.565E+02   -.612E+01 -.358E+01 -.629E+01
   -.620E+02 -.239E+02 -.512E+02   0.695E+02 0.277E+02 0.597E+02   -.601E+01 -.317E+01 -.693E+01
   0.638E+02 0.250E+02 0.512E+02   -.714E+02 -.293E+02 -.593E+02   0.618E+01 0.354E+01 0.651E+01
   0.626E+02 0.267E+02 0.482E+02   -.702E+02 -.317E+02 -.562E+02   0.626E+01 0.400E+01 0.639E+01
   0.817E+02 0.252E+02 0.538E+02   -.889E+02 -.281E+02 -.611E+02   0.576E+01 0.243E+01 0.594E+01
   0.634E+02 0.246E+02 0.482E+02   -.707E+02 -.288E+02 -.561E+02   0.594E+01 0.339E+01 0.642E+01
   0.623E+02 0.225E+02 0.510E+02   -.699E+02 -.271E+02 -.589E+02   0.625E+01 0.376E+01 0.642E+01
   0.625E+02 0.239E+02 0.458E+02   -.700E+02 -.284E+02 -.537E+02   0.612E+01 0.366E+01 0.640E+01
   0.495E+02 0.229E+02 0.554E+02   -.567E+02 -.259E+02 -.635E+02   0.579E+01 0.247E+01 0.668E+01
   0.617E+02 0.233E+02 0.493E+02   -.693E+02 -.277E+02 -.571E+02   0.613E+01 0.351E+01 0.633E+01
   0.547E+01 -.156E+03 -.204E+02   -.372E+01 0.170E+03 0.402E+02   -.140E+01 -.108E+02 -.162E+02
   -.669E+01 -.700E+02 -.946E+02   0.755E+01 0.834E+02 0.114E+03   -.707E+00 -.109E+02 -.156E+02
   -.205E+01 -.735E+02 -.889E+02   0.281E+01 0.870E+02 0.108E+03   -.618E+00 -.111E+02 -.153E+02
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   0.116E+01 0.754E+02 0.908E+02   -.152E+01 -.889E+02 -.110E+03   0.277E+00 0.110E+02 0.154E+02
   0.644E+00 0.716E+02 0.881E+02   -.114E+01 -.850E+02 -.107E+03   0.393E+00 0.109E+02 0.156E+02
   0.934E+01 0.823E+02 0.101E+03   -.102E+02 -.959E+02 -.120E+03   0.679E+00 0.111E+02 0.157E+02
   -.849E+00 0.782E+02 0.901E+02   0.532E+00 -.919E+02 -.109E+03   0.250E+00 0.111E+02 0.154E+02
   -.673E+00 0.738E+02 0.906E+02   -.927E-01 -.873E+02 -.110E+03   0.618E+00 0.110E+02 0.154E+02
   -.485E+01 0.691E+02 0.786E+02   0.436E+01 -.826E+02 -.976E+02   0.388E+00 0.110E+02 0.154E+02
   -.461E+00 0.780E+02 0.927E+02   0.170E+00 -.914E+02 -.112E+03   0.222E+00 0.109E+02 0.155E+02
   0.651E+00 0.759E+02 0.895E+02   -.121E+01 -.891E+02 -.109E+03   0.447E+00 0.107E+02 0.156E+02
   0.935E+01 0.698E+01 -.152E+03   -.141E+02 -.768E+01 0.177E+03   0.387E+01 0.594E+00 -.198E+02
   0.163E+02 -.192E+01 -.157E+03   -.215E+02 0.176E+01 0.180E+03   0.417E+01 0.131E+00 -.190E+02
   0.628E+01 0.163E+02 -.146E+03   -.116E+02 -.172E+02 0.171E+03   0.432E+01 0.646E+00 -.200E+02
   0.932E+01 0.142E+02 -.153E+03   -.145E+02 -.149E+02 0.177E+03   0.422E+01 0.528E+00 -.194E+02
   0.101E+02 0.973E+01 -.152E+03   -.150E+02 -.104E+02 0.176E+03   0.393E+01 0.556E+00 -.197E+02
   0.735E+01 0.822E+01 -.153E+03   -.115E+02 -.910E+01 0.177E+03   0.339E+01 0.685E+00 -.197E+02
   0.112E+02 0.118E+02 -.149E+03   -.159E+02 -.125E+02 0.173E+03   0.387E+01 0.602E+00 -.197E+02
   0.130E+02 0.127E+02 -.152E+03   -.181E+02 -.135E+02 0.176E+03   0.415E+01 0.660E+00 -.198E+02
   0.413E+00 -.183E+02 0.155E+03   0.460E+01 0.191E+02 -.179E+03   -.408E+01 -.653E+00 0.197E+02
   -.730E+01 -.108E+02 0.148E+03   0.121E+02 0.118E+02 -.173E+03   -.387E+01 -.751E+00 0.198E+02
   -.112E+02 -.476E+01 0.153E+03   0.164E+02 0.541E+01 -.177E+03   -.421E+01 -.548E+00 0.197E+02
   -.114E+02 -.979E+01 0.155E+03   0.166E+02 0.104E+02 -.179E+03   -.417E+01 -.506E+00 0.199E+02
   -.256E+02 -.210E+02 0.156E+03   0.301E+02 0.217E+02 -.181E+03   -.368E+01 -.543E+00 0.199E+02
   -.968E+01 -.108E+02 0.149E+03   0.143E+02 0.117E+02 -.174E+03   -.372E+01 -.664E+00 0.197E+02
   -.101E+02 -.819E+01 0.152E+03   0.150E+02 0.897E+01 -.176E+03   -.401E+01 -.602E+00 0.196E+02
   -.124E+02 -.101E+02 0.152E+03   0.176E+02 0.107E+02 -.176E+03   -.421E+01 -.485E+00 0.197E+02
   -.110E+03 0.422E+02 -.450E+01   0.130E+03 -.485E+02 0.809E+01   -.162E+02 0.518E+01 -.292E+01
   -.111E+03 0.417E+02 -.775E+01   0.131E+03 -.479E+02 0.114E+02   -.163E+02 0.511E+01 -.287E+01
   -.669E+02 0.129E+03 0.489E+02   0.880E+02 -.136E+03 -.458E+02   -.173E+02 0.524E+01 -.260E+01
   -.113E+03 0.462E+02 -.441E+01   0.133E+03 -.529E+02 0.795E+01   -.162E+02 0.543E+01 -.287E+01
   -.113E+03 0.435E+02 -.271E+01   0.133E+03 -.497E+02 0.605E+01   -.162E+02 0.509E+01 -.269E+01
   -.112E+03 0.455E+02 -.671E+01   0.132E+03 -.519E+02 0.102E+02   -.162E+02 0.521E+01 -.281E+01
   -.113E+03 0.475E+02 -.305E+01   0.134E+03 -.543E+02 0.651E+01   -.167E+02 0.551E+01 -.279E+01
   -.110E+03 0.449E+02 -.506E+01   0.130E+03 -.513E+02 0.849E+01   -.163E+02 0.527E+01 -.277E+01
   0.120E+03 -.495E+02 0.198E+02   -.140E+03 0.556E+02 -.235E+02   0.164E+02 -.508E+01 0.296E+01
   0.113E+03 -.370E+02 0.271E+01   -.133E+03 0.430E+02 -.593E+01   0.163E+02 -.492E+01 0.260E+01
   0.112E+03 -.426E+02 0.435E+01   -.132E+03 0.490E+02 -.772E+01   0.163E+02 -.522E+01 0.271E+01
   0.111E+03 -.455E+02 0.471E+01   -.131E+03 0.518E+02 -.835E+01   0.162E+02 -.515E+01 0.295E+01
   0.110E+03 -.472E+02 0.771E+01   -.130E+03 0.535E+02 -.112E+02   0.162E+02 -.516E+01 0.285E+01
   0.109E+03 -.420E+02 -.283E+00   -.129E+03 0.487E+02 -.358E+01   0.160E+02 -.541E+01 0.312E+01
   0.112E+03 -.430E+02 0.386E+01   -.132E+03 0.493E+02 -.718E+01   0.163E+02 -.511E+01 0.269E+01
   0.111E+03 -.487E+02 0.399E+01   -.131E+03 0.551E+02 -.766E+01   0.162E+02 -.527E+01 0.297E+01
   -.716E+02 -.583E+02 0.763E+02   0.855E+02 0.649E+02 -.897E+02   -.112E+02 -.537E+01 0.109E+02
   -.750E+02 -.489E+02 0.748E+02   0.885E+02 0.552E+02 -.883E+02   -.110E+02 -.518E+01 0.110E+02
   -.757E+02 -.339E+02 0.761E+02   0.895E+02 0.407E+02 -.896E+02   -.112E+02 -.556E+01 0.109E+02
   -.779E+02 -.477E+02 0.830E+02   0.914E+02 0.542E+02 -.966E+02   -.110E+02 -.531E+01 0.110E+02
   -.779E+02 -.543E+02 0.759E+02   0.911E+02 0.609E+02 -.891E+02   -.107E+02 -.535E+01 0.107E+02
   -.762E+02 -.469E+02 0.769E+02   0.898E+02 0.533E+02 -.904E+02   -.110E+02 -.523E+01 0.110E+02
   -.735E+02 -.448E+02 0.756E+02   0.869E+02 0.514E+02 -.888E+02   -.110E+02 -.533E+01 0.107E+02
   -.744E+02 -.496E+02 0.790E+02   0.878E+02 0.565E+02 -.925E+02   -.110E+02 -.561E+01 0.109E+02
   0.785E+02 0.447E+02 -.758E+02   -.923E+02 -.510E+02 0.891E+02   0.112E+02 0.516E+01 -.109E+02
   0.893E+02 0.455E+02 -.776E+02   -.103E+03 -.518E+02 0.900E+02   0.110E+02 0.508E+01 -.101E+02
   0.754E+02 0.522E+02 -.766E+02   -.891E+02 -.588E+02 0.901E+02   0.111E+02 0.533E+01 -.110E+02
   0.750E+02 0.511E+02 -.766E+02   -.885E+02 -.579E+02 0.900E+02   0.110E+02 0.555E+01 -.109E+02
   0.747E+02 0.463E+02 -.781E+02   -.882E+02 -.530E+02 0.916E+02   0.110E+02 0.540E+01 -.109E+02
   0.611E+02 0.455E+02 -.820E+02   -.751E+02 -.520E+02 0.949E+02   0.114E+02 0.530E+01 -.105E+02
   0.760E+02 0.501E+02 -.764E+02   -.897E+02 -.566E+02 0.897E+02   0.111E+02 0.525E+01 -.109E+02
   0.766E+02 0.484E+02 -.773E+02   -.902E+02 -.552E+02 0.908E+02   0.110E+02 0.548E+01 -.109E+02
   -.344E+02 -.360E+02 -.219E+02   0.341E+02 0.346E+02 0.208E+02   0.434E+00 0.145E+01 0.109E+01
 -----------------------------------------------------------------------------------------------
   -.226E+00 -.220E+01 -.565E-02   -.348E-12 0.433E-12 -.579E-12   0.400E+00 0.190E+01 0.140E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59278      2.65155      4.98392         0.004618     -0.009574      0.005254
      1.59795     -1.02341     11.89362        -0.000317     -0.024544     -0.000081
      1.81368     10.18766      4.99776        -0.011345     -0.024300      0.003114
     -0.18507      6.49026     11.87974        -0.005593     -0.004989      0.004407
     10.91904      2.63086      4.99973        -0.002779     -0.013203      0.006764
      8.93335     -1.02106     11.87100        -0.004389     -0.012845      0.006120
      9.10288     10.12743      5.01101        -0.002138     -0.009616      0.005640
      7.12736      6.49962     11.85523        -0.003468     -0.013757      0.007139
     -0.05689      1.24452      1.87288         0.004348      0.009019     -0.009812
     -2.02447     -2.42509      8.77086         0.003333      0.011465     -0.008371
     -1.86200      8.74275      1.87443         0.001105      0.017777     -0.005058
     -3.83413      5.10810      8.75883         0.002448      0.012997     -0.003124
      7.27744      1.22631      1.89980         0.001075      0.011713     -0.009282
      5.30728     -2.38796      8.72244         0.002568      0.013644      0.004413
      5.47519      8.75995      1.87404         0.005685      0.008608      0.000401
      3.47933      5.10221      8.76574         0.005464      0.011545     -0.010117
      1.86098     -5.26600     12.34549         0.008299     -0.000903      0.000687
      2.04026      5.95369      5.46012         0.013977     -0.017821      0.007321
      0.05709      2.29998     12.32784        -0.055749     -0.002456      0.001941
     11.19513     -1.59429      5.44993        -0.014545      0.007819     -0.008598
      9.18050     -5.23553     12.33357         0.013786     -0.006832     -0.030732
      9.36697      5.94224      5.45506        -0.004974      0.003969     -0.001141
      7.37935      2.27980     12.33567        -0.006932      0.025293     -0.014378
     -0.30321      5.45340      1.42161         0.018184     -0.001665     -0.006521
     -2.28139      1.81563      8.30438        -0.000168      0.013634      0.007985
     -2.12369     12.95286      1.39495         0.004909      0.008440     -0.001688
     -4.09858      9.29546      8.30596        -0.006618     -0.000284      0.007835
      7.01568      5.44531      1.43144         0.013890      0.009422      0.019063
      5.03847      1.78585      8.30762         0.014760      0.012240      0.003723
      5.22776     12.95505      1.41875        -0.017080      0.012125      0.027048
      3.22752      9.33890      8.29930        -0.007800      0.007329      0.004021
      3.82904      5.39050      1.16314         0.002106     -0.029337      0.082716
      1.84177      1.74454      8.05510         0.077987     -0.005982     -0.006529
      2.02967     12.89563      1.15533         0.007019     -0.052161      0.006292
      0.02971      9.29434      8.04337        -0.032801     -0.019213      0.009122
     11.15662      5.38373      1.16825        -0.087744      0.022931      0.037755
      9.18998      1.73725      8.06211         0.014129      0.057307      0.036378
      9.34527     12.90650      1.15507         0.130977      0.055186      0.011075
      7.36550      9.23798      8.06039        -0.010155     -0.019694      0.026411
     -0.28310     -1.50133      5.71480         0.040156      0.010269     -0.012309
     -2.27893     -5.16603     12.57309         0.019559     -0.047996     -0.001020
     -2.09321      6.01361      5.70843         0.012364      0.044066     -0.012505
     -4.08027      2.33865     12.58513        -0.081795      0.071723      0.018670
      7.11223     -1.51870      5.71928         0.265818      0.063938     -0.053082
      5.04722     -5.17933     12.59818        -0.045028     -0.032457     -0.029399
      5.22770      5.99430      5.72057         0.054775      0.014191      0.010184
      3.24421      2.35135     12.58447         0.070330     -0.030803      0.042978
      3.77248      2.41096      1.04974         0.079044      0.000591     -0.033819
      1.75231     -1.25998      8.01821        -0.052577     -0.024463      0.033529
      1.97557      9.92072      1.05735        -0.101168      0.053253      0.088245
     -0.01177      6.30144      7.94271        -0.004925      0.044560      0.008290
     11.10750      2.39904      1.06867        -0.015926     -0.023716     -0.057352
      9.18882     -1.24856      7.95892        -0.018388     -0.003604     -0.003067
      9.30016      9.92221      1.06112         0.032325      0.035242      0.002183
      7.32130      6.25906      7.94650        -0.052283      0.004399      0.064251
     -0.23800      1.48225      5.81906        -0.061609     -0.053725      0.003544
     -2.22545     -2.18333     12.68741         0.055656     -0.046343     -0.037910
     -2.05063      8.99714      5.81178         0.022818     -0.003660      0.028351
     -4.02875      5.31556     12.68407         0.026801     -0.024850     -0.044129
      7.09566      1.46152      5.82794        -0.067465     -0.020871      0.040642
      5.09448     -2.19244     12.69987        -0.046017     -0.093176      0.058423
      5.27977      8.98233      5.81995         0.029163     -0.021652     -0.017828
      3.29135      5.33242     12.67825         0.038930      0.078832      0.089740
      3.62675     -0.21047      2.67172         0.072166     -0.010997      0.119310
      1.61361     -3.86520      9.63924         0.026668      0.004764      0.032620
      1.83743      7.31382      2.72616         0.058246      0.022825      0.026006
     -0.14013      3.68501      9.60598         0.006928      0.038941     -0.147266
     10.96366     -0.21313      2.72796        -0.017910     -0.018423     -0.027870
      8.99037     -3.85894      9.61413         0.023771     -0.037348      0.016499
      9.16139      7.31030      2.72776        -0.014938      0.016441     -0.027915
      7.18035      3.64714      9.61399        -0.007121      0.002695     -0.006217
     -0.09852      4.09080      4.15052        -0.010876     -0.004282      0.088594
     -2.07988      0.42975     11.02494        -0.157945     -0.028586     -0.000306
     -1.94216     11.59321      4.12200         0.201667      0.047515      0.176700
     -3.88759      7.92873     11.02738         0.019936      0.025022      0.034886
      7.22281      4.07411      4.15946        -0.049247      0.025902     -0.029569
      5.23638      0.41698     11.03508        -0.002450     -0.010023     -0.011183
      5.47896     11.58168      4.13970        -0.046284      0.032085     -0.003093
      3.43724      7.94747     11.02084        -0.009351     -0.009314      0.042271
     -1.79457     -1.95927      5.83098        -0.029810     -0.002955      0.016659
     -3.79959     -5.60855     12.70595        -0.015659     -0.005213      0.004125
     -3.61519      5.57458      5.83727        -0.019374     -0.009649      0.002309
     -5.60468      1.90452     12.71729         0.037413     -0.007694      0.003357
      5.61441     -1.98765      5.89559        -0.164227     -0.044160      0.040178
      3.52855     -5.63384     12.73092         0.013543     -0.004400      0.003578
      3.70413      5.56343      5.85219        -0.056604     -0.010583     -0.000072
      1.71998      1.92051     12.71695         0.020436     -0.004877     -0.005933
      5.35185      5.82837      1.04006         0.000810      0.010395     -0.006741
      3.37221      2.15787      7.92262        -0.067679     -0.004737     -0.004354
      3.55594     13.32145      1.04101         0.020127      0.003381     -0.015855
      1.55666      9.72193      7.92569         0.042042      0.010936     -0.005494
     12.67800      5.82341      1.03921         0.054908      0.012376     -0.004099
     10.70449      2.20194      7.92145        -0.014447     -0.002511      0.005875
     10.86925     13.34524      1.00906        -0.105821     -0.019952      0.012843
      8.88776      9.66827      7.91817         0.019251      0.008886     -0.002891
      3.87751      1.35136      2.26496        -0.000376      0.006504     -0.010048
      1.78546     -2.27871      9.27194         0.014105      0.002703     -0.015023
      2.10271      8.86928      2.28157        -0.004766     -0.010662     -0.004221
      0.10933      5.24901      9.16948         0.009522     -0.065892      0.034714
     11.22350      1.34745      2.29543         0.000548      0.010032      0.001090
      9.28856     -2.30627      9.18138         0.014866      0.039159     -0.007953
      9.41595      8.86940      2.28523        -0.000269     -0.034373      0.035294
      7.44761      5.20125      9.16670         0.006693      0.021335     -0.021512
     -0.35859      2.53304      4.59492         0.000939      0.053007     -0.034083
     -2.33632     -1.13091     11.46180         0.004361      0.027241     -0.008144
     -2.19462     10.04260      4.58124        -0.009839      0.004900     -0.009309
     -4.16013      6.37407     11.46649        -0.004618     -0.010096      0.004545
      6.97196      2.51732      4.60620         0.007336      0.020857     -0.006300
      4.97243     -1.13976     11.47817         0.005895      0.059019     -0.042673
      5.18907     10.03150      4.58813        -0.008741     -0.021118      0.009130
      3.17461      6.38473     11.45255        -0.000146      0.023149     -0.020298
      5.03304      2.31489      0.10185        -0.046124      0.009884      0.029660
      3.05940     -1.43160      7.14630         0.056910     -0.009985     -0.008321
      3.22303      9.85572      0.09243         0.085970     -0.010860     -0.108891
      1.23955      6.22128      6.97942         0.005376     -0.000323     -0.017943
     12.35889      2.31494      0.10326        -0.041708      0.012876      0.041225
     10.43434     -1.34091      6.99122         0.015432      0.010754     -0.006428
     10.55288      9.83742      0.10085         0.000813      0.000095     -0.014591
      8.56834      6.19280      6.97913         0.046964     -0.000637     -0.054642
     -1.49196      1.55717      6.77923         0.033460     -0.002728     -0.005608
     -3.47303     -2.10129     13.65450        -0.037178     -0.000499      0.050871
     -3.29684      9.06508      6.78175        -0.004022     -0.007434      0.010368
     -5.28112      5.37933     13.64396        -0.027009      0.004814      0.050570
      5.83665      1.52649      6.78594         0.066058     -0.007091     -0.046722
      3.84733     -2.11159     13.67048         0.059199     -0.009330     -0.047769
      4.01987      9.07885      6.77062        -0.020410     -0.004692      0.032943
      2.04067      5.41208     13.64360         0.024859     -0.015951     -0.027574
      4.85156     -1.08735      2.07576        -0.031180      0.040722     -0.009242
      2.84536     -4.69176      8.96997        -0.001387     -0.014028      0.005189
      3.04855      6.42935      2.10137         0.002669     -0.007228     -0.006164
      1.08092      2.81013      8.98119        -0.028495      0.011464      0.030667
     12.18057     -1.08802      2.10152        -0.009347      0.005666      0.006082
     10.19964     -4.76034      9.00875        -0.018087      0.017610      0.011087
     10.37583      6.42864      2.10497         0.045310     -0.042605     -0.036317
      8.39870      2.75888      9.01128         0.027004     -0.032762     -0.019496
     -1.31516      4.97442      4.76802         0.032593     -0.027160     -0.026048
     -3.30557      1.29669     11.65153         0.109551     -0.103868     -0.087752
      0.49689     -2.52912      4.76588        -0.104993      0.031677      0.013460
     -5.09676      8.82609     11.64091         0.001622      0.000569      0.003078
      6.00212      4.95004      4.78173         0.022259     -0.010779     -0.012798
      4.02171      1.30337     11.65175        -0.018518      0.019987      0.018444
      4.29438     12.49791      4.75960        -0.078181      0.062248      0.067500
      2.22550      8.82381     11.65374         0.018611     -0.018193     -0.009960
      3.73670     -0.23604      4.26807         0.029070      0.009571     -0.063910
      1.73082     -3.94998     11.22388        -0.003346      0.009546     -0.026351
      1.93343      7.26404      4.31761        -0.006372      0.008153     -0.015982
     -0.05185      3.62304     11.19462         0.011515     -0.035103      0.123541
     11.05084     -0.27498      4.31883         0.005723      0.000384      0.028280
      9.05995     -3.91199     11.20695         0.000842      0.000027      0.001443
      9.25267      7.25978      4.31904         0.007894      0.001298      0.035134
      7.25854      3.60207     11.20553        -0.000661     -0.019048      0.037479
     -0.18283      4.13750      2.55991        -0.012125      0.011431     -0.069652
     -2.16699      0.49401      9.43447        -0.003765     -0.003707     -0.003250
     -2.03333     11.63870      2.53712        -0.031663      0.010465     -0.147071
     -3.97273      7.97407      9.43555        -0.002378      0.001015     -0.023994
      7.12562      4.12711      2.56738         0.004793     -0.006516      0.025930
      5.15219      0.47042      9.44333         0.000091     -0.014630      0.023817
      5.37910     11.63267      2.54769        -0.008729     -0.001153     -0.008484
      3.34525      8.01614      9.43101        -0.007094      0.002706     -0.032994
      3.67906      3.87862      1.72560         0.004103      0.046744     -0.000803
      1.66612      0.23935      8.62680         0.006708      0.014266     -0.002664
      1.86746     11.39182      1.73240         0.004173     -0.039890     -0.024305
     -0.12423      7.77964      8.60195         0.008919     -0.031555     -0.011784
     11.00922      3.87302      1.73387         0.005292      0.010018      0.006056
      9.08381      0.22429      8.62550         0.011021     -0.028577      0.019586
      9.20194     11.39854      1.72157        -0.003908     -0.040577      0.012309
      7.21392      7.72731      8.62433         0.004563     -0.009761     -0.006955
     -0.13254      0.00889      5.15239        -0.009418      0.001625      0.006733
     -2.13112     -3.65535     12.01235        -0.002949      0.076294      0.004815
     -1.94000      7.52518      5.14481        -0.005389     -0.029755     -0.000212
     -3.92356      3.84541     12.01258        -0.002593     -0.000273      0.002759
      7.22020     -0.00347      5.15140         0.003802     -0.064599      0.015355
      5.18759     -3.66935     12.03735         0.001537      0.093525      0.001670
      5.37873      7.50518      5.16000        -0.008101      0.033914      0.003834
      3.39841      3.85972     12.01589        -0.003503     -0.041509     -0.022889
      1.30506      4.55382      4.73574        -0.007946     -0.013304     -0.015775
     -0.68036      0.89898     11.60575         0.099373      0.066645      0.053312
     -0.51696     12.04286      4.68937        -0.146844     -0.036639     -0.059295
     -2.47938      8.37567     11.61632        -0.024620     -0.022117     -0.015853
      8.62847      4.54345      4.73198         0.026586      0.009658      0.008618
      6.64228      0.87974     11.61420         0.002839     -0.006381      0.004103
      6.88987     12.02672      4.72045         0.017505      0.007634      0.006465
      4.84403      8.40429     11.60322        -0.006689     -0.007660     -0.002240
      2.22352     -0.68059      2.10298        -0.031755     -0.030001      0.012574
      0.21941     -4.34856      9.05393        -0.031817     -0.007419     -0.004207
      0.43095      6.85244      2.14948        -0.046168     -0.018733     -0.018881
     -1.54217      3.21629      9.02306         0.000330     -0.012428      0.006411
      9.55975     -0.67880      2.14439         0.006407      0.011963      0.002802
      7.58555     -4.30463      9.01880        -0.015870     -0.003936     -0.002333
      7.75413      6.84382      2.15528        -0.002240      0.009016      0.004437
      5.77701      3.18617      9.02746        -0.006739     -0.004574      0.005361
      1.15690      1.77709      6.58459         0.041945      0.010275      0.016099
     -0.82644     -1.88818     13.45291        -0.045464     -0.006388     -0.069639
     -0.65431      9.31636      6.57006        -0.012741      0.002052     -0.018389
     -2.62975      5.61723     13.44535         0.004406     -0.006405     -0.020636
      8.48629      1.76395      6.60152         0.009508      0.010349     -0.012858
      6.49485     -1.89513     13.45963         0.011656      0.000911     -0.006819
      6.67113      9.27288      6.59608        -0.018158      0.003884     -0.028164
      4.68433      5.63837     13.44887        -0.081534     -0.025321     -0.080890
      2.37841      2.11727      0.28412        -0.045806     -0.004079     -0.023675
      0.38797     -1.53574      7.19007         0.046359     -0.013198     -0.018369
      0.57736      9.61745      0.29591         0.024515      0.004480      0.034913
     -1.40468      5.98733      7.17663        -0.005007     -0.003711      0.008840
      9.70958      2.09633      0.30543         0.063417      0.011584      0.068970
      7.80707     -1.53881      7.18209        -0.021904      0.005168     -0.026289
      7.90378      9.62695      0.29703        -0.074734     -0.007308     -0.082889
      5.92232      5.95917      7.18683        -0.015034      0.003422     -0.013501
      3.84631     -1.56506      5.49260        -0.040159     -0.003249     -0.060490
 -----------------------------------------------------------------------------------
    total drift:                                0.061499     -0.055858     -0.019873


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.82845697 eV

  energy  without entropy=    -2156.82845697  energy(sigma->0) =    -2156.82845697

 d Force =-0.2389254E-02[-0.128E-01, 0.798E-02]  d Energy =-0.2421591E-02 0.323E-04
 d Force = 0.3629554E+01[ 0.358E+01, 0.367E+01]  d Ewald  = 0.3629550E+01 0.354E-05


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


    POTLOK:  cpu time      1.5788: real time      1.5849


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


 Steepest descent step on ions:
 trial-energy change:    0.002422  1 .order    0.002389   -0.007984    0.012763
  (g-gl).g = 0.798E-02      g.g   = 0.798E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.798E-02   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.38263  (harmonic =   0.38484) maximal distance =0.00097761
 next E    = -2156.832404   (d E  =  -0.00153)


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


    WAVPRE:  cpu time      0.0201: real time      0.0344
    FEWALD:  cpu time      0.0109: real time      0.0110
    ORTHCH:  cpu time      0.6460: real time      0.6493
    POTLOK:  cpu time      1.5769: real time      1.5831
    EDDIAG:  cpu time     81.5954: real time     82.0210
    CHARGE:  cpu time      0.2344: real time      0.2355
 writing wavefunctions
     LOOP+:  cpu time   2541.6134: real time   2563.5009


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




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


    POTLOK:  cpu time      1.9997: real time      2.0091
    SETDIJ:  cpu time      2.1119: real time      2.1207
    TRIAL :  cpu time     86.9657: real time     87.4669
    CORREC:  cpu time     83.6434: real time     84.0599
    CHARGE:  cpu time      0.2254: real time      0.2264
    --------------------------------------------
      LOOP:  cpu time    174.9621: real time    175.8990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5143575E-01  (-0.4612107E-01)
 number of electron    1125.0000043 magnetization       2.9999999
 augmentation part      144.4783868 magnetization       2.2137411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.84902041
  -Hartree energ DENC   =    -27387.58007073
  -exchange      EXHF   =      4799.12792116
  -V(xc)+E(xc)   XCENC  =      1949.68312703
  PAW double counting   =    316944.50659501  -316113.90924697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11006.14021557
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.77702032 eV

  energy without entropy =    -2156.77702032  energy(sigma->0) =    -2156.77702032
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0554: real time      0.0557
    SETDIJ:  cpu time      1.5224: real time      1.5289
    TRIAL :  cpu time     83.8635: real time     84.2840
    CORREC:  cpu time     83.6347: real time     84.0597
    CHARGE:  cpu time      0.2292: real time      0.2302
    --------------------------------------------
      LOOP:  cpu time    169.3063: real time    170.1677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4612135E-01  (-0.7627289E-02)
 number of electron    1125.0000043 magnetization       2.9999999
 augmentation part      144.4769268 magnetization       2.2133135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.84902041
  -Hartree energ DENC   =    -27389.43840380
  -exchange      EXHF   =      4799.14029835
  -V(xc)+E(xc)   XCENC  =      1949.69117858
  PAW double counting   =    316938.24520699  -316107.66001782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.33627372
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82314167 eV

  energy without entropy =    -2156.82314167  energy(sigma->0) =    -2156.82314167
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0552: real time      0.0555
    SETDIJ:  cpu time      1.5215: real time      1.5273
    TRIAL :  cpu time     84.1897: real time     84.7557
    CORREC:  cpu time     83.6433: real time     84.0754
    CHARGE:  cpu time      0.2253: real time      0.2263
    --------------------------------------------
      LOOP:  cpu time    169.6363: real time    170.6536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7627298E-02  (-0.1249619E-02)
 number of electron    1125.0000043 magnetization       2.9999999
 augmentation part      144.4776980 magnetization       2.2135127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.84902041
  -Hartree energ DENC   =    -27388.89550149
  -exchange      EXHF   =      4799.12929302
  -V(xc)+E(xc)   XCENC  =      1949.68381178
  PAW double counting   =    316963.25744482  -316132.65099956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.88968728
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83076897 eV

  energy without entropy =    -2156.83076897  energy(sigma->0) =    -2156.83076897
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0555: real time      0.0560
    SETDIJ:  cpu time      1.5219: real time      1.5276
    TRIAL :  cpu time     83.9778: real time     84.3974
    CORREC:  cpu time     83.6063: real time     84.0183
    CHARGE:  cpu time      0.2301: real time      0.2312
    --------------------------------------------
      LOOP:  cpu time    169.3927: real time    170.2495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1249619E-02  (-0.2611794E-03)
 number of electron    1125.0000043 magnetization       2.9999999
 augmentation part      144.4778482 magnetization       2.2135645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.84902041
  -Hartree energ DENC   =    -27388.80579706
  -exchange      EXHF   =      4799.13420313
  -V(xc)+E(xc)   XCENC  =      1949.68556093
  PAW double counting   =    316965.30875979  -316134.70778280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.98183234
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83201859 eV

  energy without entropy =    -2156.83201859  energy(sigma->0) =    -2156.83201859
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0567: real time      0.0570
    SETDIJ:  cpu time      1.5215: real time      1.5271
    TRIAL :  cpu time    103.3370: real time    103.8511
    CORREC:  cpu time     92.8846: real time     93.3622
    CHARGE:  cpu time      0.2259: real time      0.2270
    --------------------------------------------
      LOOP:  cpu time    198.0271: real time    199.0377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2611791E-03  (-0.7729364E-04)
 number of electron    1125.0000043 magnetization       2.9999999
 augmentation part      144.4777326 magnetization       2.2135362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.84902041
  -Hartree energ DENC   =    -27388.90474674
  -exchange      EXHF   =      4799.14225008
  -V(xc)+E(xc)   XCENC  =      1949.68907474
  PAW double counting   =    316962.09434036  -316131.49274262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.89532533
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83227977 eV

  energy without entropy =    -2156.83227977  energy(sigma->0) =    -2156.83227977
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0559: real time      0.0562
    SETDIJ:  cpu time      1.5194: real time      1.5251
    TRIAL :  cpu time     83.6461: real time     84.0692
    CORREC:  cpu time     83.6336: real time     84.0513
    CHARGE:  cpu time      0.2258: real time      0.2268
    --------------------------------------------
      LOOP:  cpu time    169.0818: real time    169.9383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7729352E-04  (-0.2616820E-04)
 number of electron    1125.0000043 magnetization       2.9999999
 augmentation part      144.4776135 magnetization       2.2134985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.84902041
  -Hartree energ DENC   =    -27388.89947734
  -exchange      EXHF   =      4799.14086172
  -V(xc)+E(xc)   XCENC  =      1949.68813363
  PAW double counting   =    316959.38929007  -316128.78786734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.89816756
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83235706 eV

  energy without entropy =    -2156.83235706  energy(sigma->0) =    -2156.83235706
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0541: real time      0.0544
    SETDIJ:  cpu time      1.5220: real time      1.5277
    TRIAL :  cpu time     83.7994: real time     84.2237
    CORREC:  cpu time     83.5962: real time     84.0328
    CHARGE:  cpu time      0.2254: real time      0.2265
    --------------------------------------------
      LOOP:  cpu time    169.1982: real time    170.0786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2616813E-04  (-0.1061146E-04)
 number of electron    1125.0000043 magnetization       2.9999999
 augmentation part      144.4775864 magnetization       2.2134811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.84902041
  -Hartree energ DENC   =    -27388.86972275
  -exchange      EXHF   =      4799.13906181
  -V(xc)+E(xc)   XCENC  =      1949.68710131
  PAW double counting   =    316958.91154137  -316128.30998064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.92525408
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83238323 eV

  energy without entropy =    -2156.83238323  energy(sigma->0) =    -2156.83238323
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0562: real time      0.0566
    SETDIJ:  cpu time      1.5201: real time      1.5258
    TRIAL :  cpu time     83.7850: real time     84.2078
    CORREC:  cpu time     83.5807: real time     84.0030
    CHARGE:  cpu time      0.2282: real time      0.2295
    --------------------------------------------
      LOOP:  cpu time    169.1821: real time    170.0466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1061160E-04  (-0.4249142E-05)
 number of electron    1125.0000043 magnetization       2.9999999
 augmentation part      144.4776148 magnetization       2.2134722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.84902041
  -Hartree energ DENC   =    -27388.86578037
  -exchange      EXHF   =      4799.13955483
  -V(xc)+E(xc)   XCENC  =      1949.68726455
  PAW double counting   =    316959.90349941  -316129.30155863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.93024339
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83239384 eV

  energy without entropy =    -2156.83239384  energy(sigma->0) =    -2156.83239384
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0524: real time      0.0528
    SETDIJ:  cpu time      1.5210: real time      1.5268
    TRIAL :  cpu time     83.7719: real time     84.1976
    CORREC:  cpu time     83.5495: real time     83.9741
    CHARGE:  cpu time      0.2284: real time      0.2295
    --------------------------------------------
      LOOP:  cpu time    169.1244: real time    170.0051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4249039E-05  (-0.1893276E-05)
 number of electron    1125.0000043 magnetization       2.9999999
 augmentation part      144.4776174 magnetization       2.2134534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.84902041
  -Hartree energ DENC   =    -27388.86912294
  -exchange      EXHF   =      4799.13995002
  -V(xc)+E(xc)   XCENC  =      1949.68742664
  PAW double counting   =    316961.02664366  -316130.42498788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.92717735
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83239809 eV

  energy without entropy =    -2156.83239809  energy(sigma->0) =    -2156.83239809
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0550: real time      0.0554
    SETDIJ:  cpu time      1.5210: real time      1.5267
    TRIAL :  cpu time     83.8160: real time     84.2759
    CORREC:  cpu time     85.4645: real time     85.9139
    CHARGE:  cpu time      0.2228: real time      0.2238
    --------------------------------------------
      LOOP:  cpu time    171.0803: real time    172.0099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1893167E-05  (-0.7800305E-06)
 number of electron    1125.0000043 magnetization       2.9999999
 augmentation part      144.4775994 magnetization       2.2134310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.84902041
  -Hartree energ DENC   =    -27388.86980720
  -exchange      EXHF   =      4799.13990687
  -V(xc)+E(xc)   XCENC  =      1949.68737289
  PAW double counting   =    316961.64638986  -316131.04487121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.92626095
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83239998 eV

  energy without entropy =    -2156.83239998  energy(sigma->0) =    -2156.83239998
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0546: real time      0.0550
    SETDIJ:  cpu time      1.5223: real time      1.5279
    TRIAL :  cpu time     83.6070: real time     84.0273
    CORREC:  cpu time     83.6358: real time     84.0445
    EDDIAG:  cpu time     81.6663: real time     82.0641
    CHARGE:  cpu time      0.2142: real time      0.2153
    --------------------------------------------
      LOOP:  cpu time    250.7046: real time    251.9402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7803719E-06  (-0.3379434E-06)
 number of electron    1125.0000043 magnetization       2.9999999
 augmentation part      144.4775962 magnetization       2.2134156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.84902041
  -Hartree energ DENC   =    -27388.86677247
  -exchange      EXHF   =      4799.13963530
  -V(xc)+E(xc)   XCENC  =      1949.68722895
  PAW double counting   =    316961.87375016  -316131.27211028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.92905163
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83240076 eV

  energy without entropy =    -2156.83240076  energy(sigma->0) =    -2156.83240076
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9949


 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  -6.4488       2  -6.3500       3  -6.4023       4  -6.3708       5  -6.4161
       6  -6.3895       7  -6.3615       8  -6.3914       9  -6.4195      10  -6.3731
      11  -6.3994      12  -6.3706      13  -6.4136      14  -6.2220      15  -6.3925
      16  -6.4129      17 -69.3404      18 -69.3998      19 -69.4059      20 -69.3677
      21 -69.3947      22 -69.4040      23 -69.3829      24 -69.4164      25 -69.3905
      26 -69.4069      27 -69.3730      28 -69.3955      29 -69.3897      30 -69.4245
      31 -69.4210      32 -84.0283      33 -84.0482      34 -84.0349      35 -84.0422
      36 -84.0328      37 -84.0188      38 -84.0132      39 -84.0065      40 -84.0088
      41 -84.0285      42 -84.0217      43 -84.0115      44 -83.8807      45 -84.0123
      46 -84.0294      47 -84.0267      48 -83.9936      49 -83.9671      50 -84.0134
      51 -84.0251      52 -84.0268      53 -83.9649      54 -84.0093      55 -84.0163
      56 -84.0187      57 -84.0286      58 -84.0327      59 -84.0130      60 -84.0084
      61 -83.9978      62 -84.0247      63 -84.0177      64 -83.6984      65 -83.6346
      66 -83.6742      67 -83.7002      68 -83.6850      69 -83.6714      70 -83.6833
      71 -83.6695      72 -83.6836      73 -83.6698      74 -83.7246      75 -83.6865
      76 -83.6879      77 -83.6681      78 -83.6803      79 -83.6775      80 -64.7155
      81 -64.7563      82 -64.7546      83 -64.7488      84 -64.6380      85 -64.7548
      86 -64.7650      87 -64.7549      88 -64.7582      89 -64.7592      90 -64.7694
      91 -64.7428      92 -64.7635      93 -64.7519      94 -64.7553      95 -64.7424
      96 -65.5835      97 -65.5358      98 -65.5653      99 -65.5764     100 -65.5726
     101 -65.5616     102 -65.5645     103 -65.5666     104 -65.5727     105 -65.5657
     106 -65.6225     107 -65.5653     108 -65.5689     109 -65.5467     110 -65.5757
     111 -65.5769     112 -64.6379     113 -64.6989     114 -64.6516     115 -64.6361
     116 -64.6546     117 -64.6328     118 -64.6324     119 -64.6515     120 -64.6465
     121 -64.6564     122 -64.6516     123 -64.6436     124 -64.6398     125 -64.6216
     126 -64.6468     127 -64.6457     128 -65.4850     129 -65.4357     130 -65.4470
     131 -65.4656     132 -65.4457     133 -65.4349     134 -65.4517     135 -65.4363
     136 -65.4468     137 -65.4375     138 -65.4901     139 -65.4551     140 -65.4582
     141 -65.4426     142 -65.4240     143 -65.4333     144 -64.7149     145 -64.3729
     146 -64.4074     147 -64.4371     148 -64.4234     149 -64.4056     150 -64.4206
     151 -64.4055     152 -64.4248     153 -64.4075     154 -64.4801     155 -64.4199
     156 -64.4196     157 -64.3995     158 -64.4362     159 -64.4106     160 -65.4549
     161 -65.4702     162 -65.4476     163 -65.4267     164 -65.4455     165 -65.4382
     166 -65.4315     167 -65.4376     168 -65.4566     169 -65.4409     170 -65.4410
     171 -65.4281     172 -65.4119     173 -65.4150     174 -65.4442     175 -65.4469
     176 -64.3970     177 -64.3952     178 -64.7265     179 -64.3995     180 -64.4041
     181 -64.3852     182 -64.4048     183 -64.3905     184 -64.4616     185 -64.3744
     186 -64.3964     187 -64.4007     188 -64.3981     189 -64.3823     190 -64.3891
     191 -64.3861     192 -65.5338     193 -65.5312     194 -65.5106     195 -65.5300
     196 -65.5200     197 -65.5098     198 -65.5203     199 -65.5186     200 -65.5261
     201 -65.5559     202 -65.5215     203 -65.5103     204 -65.5181     205 -65.4542
     206 -65.5184     207 -65.5250     208 -41.6930



 E-fermi :  -0.8779     XC(G=0):  -6.7126     alpha+bet : -9.1957

 Fermi energy:        -1.5344192583

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7884      1.00000
      2     -23.7626      1.00000
      3     -23.7520      1.00000
      4     -23.7500      1.00000
      5     -23.6355      1.00000
      6     -23.6255      1.00000
      7     -23.6138      1.00000
      8     -23.6106      1.00000
      9     -23.3731      1.00000
     10     -23.3424      1.00000
     11     -23.3364      1.00000
     12     -23.3169      1.00000
     13     -23.3034      1.00000
     14     -23.2850      1.00000
     15     -23.2705      1.00000
     16     -23.2526      1.00000
     17     -23.0712      1.00000
     18     -23.0449      1.00000
     19     -23.0331      1.00000
     20     -23.0188      1.00000
     21     -23.0157      1.00000
     22     -23.0110      1.00000
     23     -22.9982      1.00000
     24     -22.9942      1.00000
     25     -22.9909      1.00000
     26     -22.9777      1.00000
     27     -22.9623      1.00000
     28     -22.9568      1.00000
     29     -22.6260      1.00000
     30     -22.5914      1.00000
     31     -22.5754      1.00000
     32     -22.5537      1.00000
     33     -22.4566      1.00000
     34     -22.3878      1.00000
     35     -22.3708      1.00000
     36     -22.3581      1.00000
     37     -22.3485      1.00000
     38     -22.3277      1.00000
     39     -22.3142      1.00000
     40     -22.3098      1.00000
     41     -22.2981      1.00000
     42     -22.2972      1.00000
     43     -22.2783      1.00000
     44     -22.2678      1.00000
     45     -21.8530      1.00000
     46     -21.8510      1.00000
     47     -21.8293      1.00000
     48     -21.8267      1.00000
     49     -21.8262      1.00000
     50     -21.8221      1.00000
     51     -21.8205      1.00000
     52     -21.8156      1.00000
     53     -21.8140      1.00000
     54     -21.8123      1.00000
     55     -21.8105      1.00000
     56     -21.8072      1.00000
     57     -21.8051      1.00000
     58     -21.7980      1.00000
     59     -21.7968      1.00000
     60     -21.7938      1.00000
     61     -21.7914      1.00000
     62     -21.7912      1.00000
     63     -21.7817      1.00000
     64     -21.7793      1.00000
     65     -21.7380      1.00000
     66     -21.5468      1.00000
     67     -21.5049      1.00000
     68     -21.4887      1.00000
     69     -21.4867      1.00000
     70     -21.4676      1.00000
     71     -21.4146      1.00000
     72     -21.4031      1.00000
     73     -21.3911      1.00000
     74     -21.3719      1.00000
     75     -21.3701      1.00000
     76     -21.3598      1.00000
     77     -21.3540      1.00000
     78     -21.3519      1.00000
     79     -21.3464      1.00000
     80     -21.2646      1.00000
     81     -21.2335      1.00000
     82     -21.1772      1.00000
     83     -21.1376      1.00000
     84     -21.1188      1.00000
     85     -21.1002      1.00000
     86     -21.0952      1.00000
     87     -21.0795      1.00000
     88     -21.0609      1.00000
     89     -21.0581      1.00000
     90     -21.0432      1.00000
     91     -21.0342      1.00000
     92     -21.0202      1.00000
     93     -21.0041      1.00000
     94     -20.9943      1.00000
     95     -20.9899      1.00000
     96     -20.9856      1.00000
     97     -20.9810      1.00000
     98     -20.9756      1.00000
     99     -20.9606      1.00000
    100     -20.9507      1.00000
    101     -20.9489      1.00000
    102     -20.9437      1.00000
    103     -20.9375      1.00000
    104     -20.9343      1.00000
    105     -20.9311      1.00000
    106     -20.9276      1.00000
    107     -20.9200      1.00000
    108     -20.9188      1.00000
    109     -20.8993      1.00000
    110     -20.8947      1.00000
    111     -20.8813      1.00000
    112     -20.8580      1.00000
    113     -20.7763      1.00000
    114     -20.7467      1.00000
    115     -20.7393      1.00000
    116     -20.7331      1.00000
    117     -20.7261      1.00000
    118     -20.7248      1.00000
    119     -20.7150      1.00000
    120     -20.7115      1.00000
    121     -20.6456      1.00000
    122     -20.5561      1.00000
    123     -20.5516      1.00000
    124     -20.5473      1.00000
    125     -20.5461      1.00000
    126     -20.5448      1.00000
    127     -20.5374      1.00000
    128     -20.5340      1.00000
    129     -13.7353      1.00000
    130     -13.7121      1.00000
    131     -13.7080      1.00000
    132     -13.7053      1.00000
    133     -13.7014      1.00000
    134     -13.6978      1.00000
    135     -13.6924      1.00000
    136     -13.6868      1.00000
    137     -13.6850      1.00000
    138     -13.6814      1.00000
    139     -13.6807      1.00000
    140     -13.6799      1.00000
    141     -13.6796      1.00000
    142     -13.6778      1.00000
    143     -13.6754      1.00000
    144     -13.6678      1.00000
    145     -13.6664      1.00000
    146     -13.6651      1.00000
    147     -13.6647      1.00000
    148     -13.6643      1.00000
    149     -13.6608      1.00000
    150     -13.6568      1.00000
    151     -13.6553      1.00000
    152     -13.6542      1.00000
    153     -13.6518      1.00000
    154     -13.6428      1.00000
    155     -13.6409      1.00000
    156     -13.6401      1.00000
    157     -13.6372      1.00000
    158     -13.6363      1.00000
    159     -13.6334      1.00000
    160     -13.6285      1.00000
    161     -13.6282      1.00000
    162     -13.6276      1.00000
    163     -13.6216      1.00000
    164     -13.6184      1.00000
    165     -13.6175      1.00000
    166     -13.6107      1.00000
    167     -13.6069      1.00000
    168     -13.6046      1.00000
    169     -13.5924      1.00000
    170     -13.5915      1.00000
    171     -13.5878      1.00000
    172     -13.5773      1.00000
    173     -13.5724      1.00000
    174     -13.5184      1.00000
    175     -13.4967      1.00000
    176     -13.4500      1.00000
    177     -11.7980      1.00000
    178     -11.6837      1.00000
    179     -11.6172      1.00000
    180     -11.5811      1.00000
    181     -11.1983      1.00000
    182     -11.1932      1.00000
    183     -11.0758      1.00000
    184     -11.0657      1.00000
    185     -11.0222      1.00000
    186     -10.9446      1.00000
    187     -10.9404      1.00000
    188     -10.8961      1.00000
    189     -10.8931      1.00000
    190     -10.8314      1.00000
    191     -10.7945      1.00000
    192     -10.7368      1.00000
    193     -10.3968      1.00000
    194     -10.3625      1.00000
    195     -10.3122      1.00000
    196     -10.3005      1.00000
    197     -10.2626      1.00000
    198     -10.2232      1.00000
    199     -10.1804      1.00000
    200     -10.1505      1.00000
    201     -10.0732      1.00000
    202     -10.0488      1.00000
    203     -10.0205      1.00000
    204     -10.0093      1.00000
    205      -9.4650      1.00000
    206      -9.2822      1.00000
    207      -9.1593      1.00000
    208      -9.1438      1.00000
    209      -9.1279      1.00000
    210      -9.1114      1.00000
    211      -9.0913      1.00000
    212      -9.0818      1.00000
    213      -9.0725      1.00000
    214      -9.0299      1.00000
    215      -9.0089      1.00000
    216      -8.9014      1.00000
    217      -8.8617      1.00000
    218      -8.7175      1.00000
    219      -8.6614      1.00000
    220      -8.6308      1.00000
    221      -8.5054      1.00000
    222      -8.4129      1.00000
    223      -8.3051      1.00000
    224      -8.2596      1.00000
    225      -8.2367      1.00000
    226      -8.2304      1.00000
    227      -8.2135      1.00000
    228      -8.2111      1.00000
    229      -8.1941      1.00000
    230      -8.1915      1.00000
    231      -8.1841      1.00000
    232      -8.1529      1.00000
    233      -8.1262      1.00000
    234      -8.1030      1.00000
    235      -8.0887      1.00000
    236      -8.0735      1.00000
    237      -8.0546      1.00000
    238      -8.0339      1.00000
    239      -8.0303      1.00000
    240      -8.0068      1.00000
    241      -7.9827      1.00000
    242      -7.9622      1.00000
    243      -7.9475      1.00000
    244      -7.9119      1.00000
    245      -7.8569      1.00000
    246      -7.8399      1.00000
    247      -7.8325      1.00000
    248      -7.7959      1.00000
    249      -7.7780      1.00000
    250      -7.7630      1.00000
    251      -7.7582      1.00000
    252      -7.6991      1.00000
    253      -7.6828      1.00000
    254      -7.6675      1.00000
    255      -7.6559      1.00000
    256      -7.6344      1.00000
    257      -7.5825      1.00000
    258      -7.3089      1.00000
    259      -7.1347      1.00000
    260      -7.0368      1.00000
    261      -7.0268      1.00000
    262      -7.0223      1.00000
    263      -7.0065      1.00000
    264      -7.0033      1.00000
    265      -6.9883      1.00000
    266      -6.9783      1.00000
    267      -6.9707      1.00000
    268      -6.9665      1.00000
    269      -6.9499      1.00000
    270      -6.8865      1.00000
    271      -6.8808      1.00000
    272      -6.8382      1.00000
    273      -6.8352      1.00000
    274      -6.8270      1.00000
    275      -6.8168      1.00000
    276      -6.8159      1.00000
    277      -6.8055      1.00000
    278      -6.7724      1.00000
    279      -6.7458      1.00000
    280      -6.6839      1.00000
    281      -6.6715      1.00000
    282      -6.6619      1.00000
    283      -6.6564      1.00000
    284      -6.6491      1.00000
    285      -6.6259      1.00000
    286      -6.6140      1.00000
    287      -6.5999      1.00000
    288      -6.5507      1.00000
    289      -6.5309      1.00000
    290      -6.5248      1.00000
    291      -6.5035      1.00000
    292      -6.4946      1.00000
    293      -6.4912      1.00000
    294      -6.4567      1.00000
    295      -6.4288      1.00000
    296      -6.4236      1.00000
    297      -6.4000      1.00000
    298      -6.3771      1.00000
    299      -6.3704      1.00000
    300      -6.3470      1.00000
    301      -6.3361      1.00000
    302      -6.3311      1.00000
    303      -6.3306      1.00000
    304      -6.2806      1.00000
    305      -6.2390      1.00000
    306      -6.2056      1.00000
    307      -6.1269      1.00000
    308      -6.1107      1.00000
    309      -6.0862      1.00000
    310      -6.0081      1.00000
    311      -5.9953      1.00000
    312      -5.9851      1.00000
    313      -5.9732      1.00000
    314      -5.9495      1.00000
    315      -5.7995      1.00000
    316      -5.7584      1.00000
    317      -5.6924      1.00000
    318      -5.6594      1.00000
    319      -5.6335      1.00000
    320      -5.6278      1.00000
    321      -5.6023      1.00000
    322      -5.5926      1.00000
    323      -5.5744      1.00000
    324      -5.5524      1.00000
    325      -5.5433      1.00000
    326      -5.5312      1.00000
    327      -5.5024      1.00000
    328      -5.4800      1.00000
    329      -5.4729      1.00000
    330      -5.4121      1.00000
    331      -5.3806      1.00000
    332      -5.3700      1.00000
    333      -5.3291      1.00000
    334      -5.2958      1.00000
    335      -5.2638      1.00000
    336      -5.2303      1.00000
    337      -5.2022      1.00000
    338      -5.1937      1.00000
    339      -5.1792      1.00000
    340      -5.1693      1.00000
    341      -5.1624      1.00000
    342      -5.1519      1.00000
    343      -5.1505      1.00000
    344      -5.1382      1.00000
    345      -5.1270      1.00000
    346      -5.1079      1.00000
    347      -5.0943      1.00000
    348      -5.0837      1.00000
    349      -5.0496      1.00000
    350      -5.0236      1.00000
    351      -5.0190      1.00000
    352      -5.0025      1.00000
    353      -4.9923      1.00000
    354      -4.9867      1.00000
    355      -4.9745      1.00000
    356      -4.9692      1.00000
    357      -4.9522      1.00000
    358      -4.9448      1.00000
    359      -4.9331      1.00000
    360      -4.9101      1.00000
    361      -4.9032      1.00000
    362      -4.8854      1.00000
    363      -4.8752      1.00000
    364      -4.8515      1.00000
    365      -4.8374      1.00000
    366      -4.8186      1.00000
    367      -4.8028      1.00000
    368      -4.7981      1.00000
    369      -4.7854      1.00000
    370      -4.7639      1.00000
    371      -4.7434      1.00000
    372      -4.7307      1.00000
    373      -4.7120      1.00000
    374      -4.6904      1.00000
    375      -4.6865      1.00000
    376      -4.6808      1.00000
    377      -4.6719      1.00000
    378      -4.6664      1.00000
    379      -4.6529      1.00000
    380      -4.6384      1.00000
    381      -4.6323      1.00000
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    767      12.0050      0.00000
    768      12.0203      0.00000
 Fermi energy:        -0.8779170642

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7876      1.00000
      2     -23.7617      1.00000
      3     -23.7511      1.00000
      4     -23.7492      1.00000
      5     -23.6354      1.00000
      6     -23.6241      1.00000
      7     -23.6137      1.00000
      8     -23.6088      1.00000
      9     -23.3717      1.00000
     10     -23.3413      1.00000
     11     -23.3354      1.00000
     12     -23.3162      1.00000
     13     -23.3020      1.00000
     14     -23.2836      1.00000
     15     -23.2693      1.00000
     16     -23.2516      1.00000
     17     -23.0694      1.00000
     18     -23.0443      1.00000
     19     -23.0311      1.00000
     20     -23.0186      1.00000
     21     -23.0152      1.00000
     22     -23.0106      1.00000
     23     -22.9975      1.00000
     24     -22.9930      1.00000
     25     -22.9903      1.00000
     26     -22.9756      1.00000
     27     -22.9620      1.00000
     28     -22.9536      1.00000
     29     -22.6242      1.00000
     30     -22.5905      1.00000
     31     -22.5734      1.00000
     32     -22.5532      1.00000
     33     -22.4552      1.00000
     34     -22.3867      1.00000
     35     -22.3694      1.00000
     36     -22.3576      1.00000
     37     -22.3469      1.00000
     38     -22.3267      1.00000
     39     -22.3132      1.00000
     40     -22.3082      1.00000
     41     -22.2971      1.00000
     42     -22.2964      1.00000
     43     -22.2769      1.00000
     44     -22.2662      1.00000
     45     -21.8537      1.00000
     46     -21.8505      1.00000
     47     -21.8302      1.00000
     48     -21.8268      1.00000
     49     -21.8261      1.00000
     50     -21.8214      1.00000
     51     -21.8202      1.00000
     52     -21.8155      1.00000
     53     -21.8139      1.00000
     54     -21.8122      1.00000
     55     -21.8104      1.00000
     56     -21.8071      1.00000
     57     -21.8051      1.00000
     58     -21.7977      1.00000
     59     -21.7967      1.00000
     60     -21.7935      1.00000
     61     -21.7912      1.00000
     62     -21.7901      1.00000
     63     -21.7810      1.00000
     64     -21.7788      1.00000
     65     -21.7353      1.00000
     66     -21.5448      1.00000
     67     -21.5040      1.00000
     68     -21.4871      1.00000
     69     -21.4851      1.00000
     70     -21.4663      1.00000
     71     -21.4139      1.00000
     72     -21.4027      1.00000
     73     -21.3905      1.00000
     74     -21.3717      1.00000
     75     -21.3695      1.00000
     76     -21.3597      1.00000
     77     -21.3538      1.00000
     78     -21.3516      1.00000
     79     -21.3463      1.00000
     80     -21.2581      1.00000
     81     -21.2201      1.00000
     82     -21.1559      1.00000
     83     -21.1343      1.00000
     84     -21.1164      1.00000
     85     -21.0942      1.00000
     86     -21.0807      1.00000
     87     -21.0697      1.00000
     88     -21.0531      1.00000
     89     -21.0504      1.00000
     90     -21.0365      1.00000
     91     -21.0126      1.00000
     92     -21.0091      1.00000
     93     -20.9978      1.00000
     94     -20.9916      1.00000
     95     -20.9846      1.00000
     96     -20.9813      1.00000
     97     -20.9784      1.00000
     98     -20.9676      1.00000
     99     -20.9577      1.00000
    100     -20.9486      1.00000
    101     -20.9482      1.00000
    102     -20.9403      1.00000
    103     -20.9360      1.00000
    104     -20.9315      1.00000
    105     -20.9283      1.00000
    106     -20.9210      1.00000
    107     -20.9113      1.00000
    108     -20.8961      1.00000
    109     -20.8880      1.00000
    110     -20.8815      1.00000
    111     -20.8782      1.00000
    112     -20.7495      1.00000
    113     -20.7399      1.00000
    114     -20.7343      1.00000
    115     -20.7267      1.00000
    116     -20.7248      1.00000
    117     -20.7182      1.00000
    118     -20.7149      1.00000
    119     -20.7116      1.00000
    120     -20.6874      1.00000
    121     -20.5937      1.00000
    122     -20.5561      1.00000
    123     -20.5516      1.00000
    124     -20.5473      1.00000
    125     -20.5460      1.00000
    126     -20.5448      1.00000
    127     -20.5374      1.00000
    128     -20.5340      1.00000
    129     -13.7352      1.00000
    130     -13.7120      1.00000
    131     -13.7080      1.00000
    132     -13.7053      1.00000
    133     -13.7014      1.00000
    134     -13.6978      1.00000
    135     -13.6924      1.00000
    136     -13.6868      1.00000
    137     -13.6850      1.00000
    138     -13.6814      1.00000
    139     -13.6807      1.00000
    140     -13.6799      1.00000
    141     -13.6797      1.00000
    142     -13.6778      1.00000
    143     -13.6753      1.00000
    144     -13.6679      1.00000
    145     -13.6665      1.00000
    146     -13.6650      1.00000
    147     -13.6646      1.00000
    148     -13.6640      1.00000
    149     -13.6608      1.00000
    150     -13.6568      1.00000
    151     -13.6553      1.00000
    152     -13.6542      1.00000
    153     -13.6518      1.00000
    154     -13.6428      1.00000
    155     -13.6409      1.00000
    156     -13.6401      1.00000
    157     -13.6372      1.00000
    158     -13.6362      1.00000
    159     -13.6334      1.00000
    160     -13.6285      1.00000
    161     -13.6282      1.00000
    162     -13.6276      1.00000
    163     -13.6216      1.00000
    164     -13.6183      1.00000
    165     -13.6175      1.00000
    166     -13.6107      1.00000
    167     -13.6069      1.00000
    168     -13.6046      1.00000
    169     -13.5924      1.00000
    170     -13.5915      1.00000
    171     -13.5878      1.00000
    172     -13.5773      1.00000
    173     -13.5724      1.00000
    174     -13.5181      1.00000
    175     -13.4960      1.00000
    176     -13.4495      1.00000
    177     -11.7958      1.00000
    178     -11.6805      1.00000
    179     -11.6128      1.00000
    180     -11.5758      1.00000
    181     -11.1972      1.00000
    182     -11.1889      1.00000
    183     -11.0677      1.00000
    184     -11.0649      1.00000
    185     -11.0188      1.00000
    186     -10.9399      1.00000
    187     -10.9336      1.00000
    188     -10.8932      1.00000
    189     -10.8888      1.00000
    190     -10.8260      1.00000
    191     -10.7892      1.00000
    192     -10.7288      1.00000
    193     -10.3876      1.00000
    194     -10.3558      1.00000
    195     -10.3089      1.00000
    196     -10.2924      1.00000
    197     -10.2600      1.00000
    198     -10.2204      1.00000
    199     -10.1771      1.00000
    200     -10.1439      1.00000
    201     -10.0645      1.00000
    202     -10.0422      1.00000
    203     -10.0116      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
-14.252  -0.001  -0.015 -13.505  -0.001  -0.014   0.000   0.001
 -0.001 -14.269  -0.004  -0.001 -13.521  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.276  -0.014  -0.003 -13.527   0.001   0.001
-13.505  -0.001  -0.014 -12.794  -0.001  -0.013   0.000   0.001
 -0.001 -13.521  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.527  -0.013  -0.003 -12.814   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.252  -0.001  -0.015 -13.505  -0.001  -0.014   0.000   0.001
 -0.001 -14.269  -0.004  -0.001 -13.521  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.276  -0.014  -0.003 -13.527   0.001   0.001
-13.505  -0.001  -0.014 -12.794  -0.001  -0.013   0.000   0.001
 -0.001 -13.521  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.527  -0.013  -0.003 -12.814   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.880   0.054  -0.152  -0.834  -0.057   0.137   0.012   0.003   0.009  -0.001   0.017  -0.005  -0.007
  0.054   2.749  -0.021  -0.057  -0.719   0.017  -0.048  -0.009  -0.005   0.029  -0.019   0.000  -0.011
 -0.152  -0.021   2.624   0.137   0.017  -0.600   0.023   0.005  -0.011  -0.005  -0.010  -0.027   0.008
 -0.834  -0.057   0.137   0.790   0.060  -0.122  -0.020   0.001  -0.008  -0.001  -0.016   0.004   0.005
 -0.057  -0.719   0.017   0.060   0.693  -0.013   0.073  -0.002   0.004  -0.026   0.016   0.000   0.009
  0.137   0.017  -0.600  -0.122  -0.013   0.581  -0.036   0.001   0.010   0.004   0.008   0.022  -0.006
  0.012  -0.048   0.023  -0.020   0.073  -0.036   0.183  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.003  -0.009   0.005   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.011  -0.008   0.004   0.010  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
 -0.001   0.029  -0.005  -0.001  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.017  -0.019  -0.010  -0.016   0.016   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.027   0.004   0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.007  -0.011   0.008   0.005   0.009  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.002  -0.001   0.000   0.002   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.955   0.026   6.005
    2        0.024   5.959   0.028   6.011
    3        0.023   5.956   0.027   6.006
    4        0.024   5.959   0.028   6.011
    5        0.023   5.956   0.027   6.007
    6        0.024   5.957   0.027   6.008
    7        0.024   5.959   0.028   6.011
    8        0.024   5.957   0.027   6.008
    9        0.023   5.956   0.027   6.007
   10        0.024   5.957   0.027   6.008
   11        0.024   5.957   0.027   6.008
   12        0.024   5.958   0.028   6.010
   13        0.023   5.956   0.027   6.006
   14        0.026   5.962   0.030   6.018
   15        0.024   5.958   0.027   6.009
   16        0.023   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.475   0.000   0.883
   19        0.408   0.475   0.000   0.884
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.476   0.000   0.885
   26        0.409   0.478   0.000   0.887
   27        0.409   0.478   0.000   0.887
   28        0.408   0.475   0.000   0.884
   29        0.408   0.476   0.000   0.884
   30        0.408   0.474   0.000   0.881
   31        0.407   0.472   0.000   0.879
   32        0.670   1.044   0.000   1.714
   33        0.669   1.042   0.000   1.711
   34        0.670   1.045   0.000   1.715
   35        0.667   1.038   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.669   1.044   0.000   1.713
   38        0.670   1.045   0.000   1.715
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.720
   41        0.669   1.044   0.000   1.713
   42        0.669   1.044   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.052   0.000   1.726
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.714
   47        0.669   1.043   0.000   1.713
   48        0.673   1.050   0.000   1.722
   49        0.674   1.049   0.000   1.723
   50        0.671   1.046   0.000   1.717
   51        0.670   1.042   0.000   1.711
   52        0.670   1.043   0.000   1.714
   53        0.673   1.050   0.000   1.723
   54        0.671   1.045   0.000   1.715
   55        0.671   1.045   0.000   1.716
   56        0.671   1.046   0.000   1.717
   57        0.670   1.043   0.000   1.713
   58        0.670   1.044   0.000   1.714
   59        0.671   1.045   0.000   1.716
   60        0.670   1.044   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.043   0.000   1.714
   63        0.671   1.045   0.000   1.716
   64        0.675   1.049   0.000   1.724
   65        0.673   1.046   0.000   1.719
   66        0.672   1.043   0.000   1.715
   67        0.671   1.041   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.714
   71        0.672   1.043   0.000   1.715
   72        0.672   1.043   0.000   1.714
   73        0.672   1.043   0.000   1.716
   74        0.674   1.049   0.000   1.723
   75        0.672   1.042   0.000   1.714
   76        0.672   1.042   0.000   1.714
   77        0.672   1.042   0.000   1.714
   78        0.672   1.044   0.000   1.716
   79        0.672   1.042   0.000   1.714
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.251
   83        1.551   3.700   0.000   5.250
   84        1.555   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.700   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.699   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.550   3.699   0.000   5.250
   91        1.550   3.698   0.000   5.248
   92        1.550   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.252
   95        1.551   3.702   0.000   5.253
   96        1.552   3.738   0.000   5.291
   97        1.553   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.733   0.000   5.284
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.286
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.284
  112        1.552   3.708   0.000   5.261
  113        1.556   3.646   0.000   5.202
  114        1.552   3.706   0.000   5.258
  115        1.551   3.705   0.000   5.257
  116        1.551   3.705   0.000   5.257
  117        1.552   3.707   0.000   5.259
  118        1.552   3.706   0.000   5.258
  119        1.552   3.706   0.000   5.257
  120        1.552   3.706   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.260
  124        1.552   3.704   0.000   5.256
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.255
  127        1.552   3.706   0.000   5.258
  128        1.551   3.755   0.000   5.306
  129        1.549   3.749   0.000   5.298
  130        1.550   3.753   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.753   0.000   5.303
  134        1.550   3.752   0.000   5.301
  135        1.550   3.753   0.000   5.303
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.760   0.000   5.311
  139        1.550   3.752   0.000   5.301
  140        1.550   3.752   0.000   5.302
  141        1.550   3.752   0.000   5.302
  142        1.550   3.755   0.000   5.305
  143        1.550   3.754   0.000   5.304
  144        1.558   3.634   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.243
  149        1.553   3.692   0.000   5.245
  150        1.553   3.692   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.244
  153        1.553   3.691   0.000   5.244
  154        1.553   3.692   0.000   5.246
  155        1.553   3.692   0.000   5.245
  156        1.553   3.690   0.000   5.243
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.242
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.733   0.000   5.288
  163        1.554   3.731   0.000   5.285
  164        1.555   3.733   0.000   5.287
  165        1.555   3.734   0.000   5.288
  166        1.555   3.734   0.000   5.289
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.733   0.000   5.288
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.288
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.253
  177        1.554   3.700   0.000   5.253
  178        1.558   3.637   0.000   5.195
  179        1.554   3.699   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.252
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.253
  185        1.554   3.702   0.000   5.256
  186        1.553   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.253
  191        1.553   3.699   0.000   5.252
  192        1.554   3.741   0.000   5.295
  193        1.554   3.741   0.000   5.294
  194        1.554   3.739   0.000   5.292
  195        1.554   3.740   0.000   5.293
  196        1.553   3.741   0.000   5.295
  197        1.554   3.741   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.742   0.000   5.296
  200        1.554   3.743   0.000   5.297
  201        1.554   3.742   0.000   5.296
  202        1.554   3.740   0.000   5.294
  203        1.554   3.741   0.000   5.295
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.741   0.000   5.295
  208        0.452   0.684   5.972   7.109
--------------------------------------------------
tot        237.886 629.189   6.411 873.486



 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  -0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.003   0.005   0.000   0.007
   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   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.003   0.000   0.005
   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        0.007   0.062   0.000   0.070
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.003
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.006   0.033   0.000   0.038
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.029   0.000   0.032
  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   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.003   0.003   0.000   0.006
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.008   0.046   2.650   2.705
--------------------------------------------------
tot          0.039   0.194   2.650   2.883

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    171.2480: real time    172.1491
    FORNL :  cpu time      1.9692: real time      1.9787
    STRESS:  cpu time      6.0199: real time      6.0489
    FORCOR:  cpu time      1.0043: real time      1.0090
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2299.90647  2299.90647  2299.90647
  Ewald  -14315.87526-13269.65697-14497.97869   356.91736  -307.54894   968.71494
  Hartree  8839.27281  9820.52694  8729.06572   230.40152  -206.28388   752.65634
  E(xc)   -3237.47636 -3233.90348 -3236.97284    -1.05824     0.18505     0.04146
  Local  -10584.24732-12586.26258-10276.96168  -589.46972   515.95446 -1717.58871
  n-local  -222.31287  -280.09990  -247.20331    13.58851    -0.76301    -1.04270
  augment   747.42259   752.33337   751.05821    -2.17385     0.31945    -0.57784
  Kinetic 19502.81287 19513.45224 19522.13292    -1.16087    13.39673    -2.24009
  Fock    -3108.56768 -3102.76318 -3108.54431    -1.11640    -1.13669     0.31346
  -------------------------------------------------------------------------------------
  Total     -79.06475   -86.46710   -65.49750     5.92832    14.12317     0.27686
  in kB     -41.79685   -45.71003   -34.62465     3.13395     7.46608     0.14636
  external pressure =      -40.71 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
 -----------------------------------------------------------------------------------------------
   0.368E+01 -.208E+02 0.335E+02   -.396E+01 0.207E+02 -.330E+02   0.217E+00 0.136E+00 -.395E+00
   -.769E+00 -.996E+01 0.232E+02   0.455E+00 0.958E+01 -.227E+02   0.244E+00 0.277E+00 -.323E+00
   -.756E+01 0.219E+02 0.402E+02   0.733E+01 -.221E+02 -.395E+02   0.164E+00 0.155E+00 -.484E+00
   0.233E+01 -.923E+01 0.344E+02   -.259E+01 0.889E+01 -.339E+02   0.196E+00 0.252E+00 -.420E+00
   0.328E+01 -.959E+01 0.354E+02   -.353E+01 0.929E+01 -.348E+02   0.194E+00 0.217E+00 -.442E+00
   0.559E+01 -.535E+01 0.289E+02   -.586E+01 0.505E+01 -.284E+02   0.204E+00 0.222E+00 -.395E+00
   0.264E+01 -.338E+01 0.347E+02   -.301E+01 0.310E+01 -.341E+02   0.289E+00 0.209E+00 -.431E+00
   0.479E+01 -.686E+01 0.328E+02   -.508E+01 0.656E+01 -.322E+02   0.227E+00 0.222E+00 -.417E+00
   0.916E+00 0.268E+01 -.318E+02   -.674E+00 -.237E+01 0.312E+02   -.182E+00 -.234E+00 0.463E+00
   0.168E+01 0.780E+01 -.332E+02   -.141E+01 -.752E+01 0.327E+02   -.209E+00 -.205E+00 0.412E+00
   -.270E+01 0.119E+02 -.312E+02   0.295E+01 -.116E+02 0.306E+02   -.195E+00 -.200E+00 0.449E+00
   -.232E+01 0.782E+01 -.306E+02   0.261E+01 -.751E+01 0.301E+02   -.228E+00 -.232E+00 0.417E+00
   -.659E+01 0.734E+00 -.290E+02   0.689E+01 -.451E+00 0.285E+02   -.233E+00 -.212E+00 0.413E+00
   -.170E+02 0.153E+02 -.696E+02   0.170E+02 -.149E+02 0.687E+02   -.341E-01 -.305E+00 0.744E+00
   -.169E+01 0.115E+02 -.331E+02   0.201E+01 -.112E+02 0.326E+02   -.243E+00 -.258E+00 0.428E+00
   -.448E+01 0.409E+01 -.316E+02   0.474E+01 -.379E+01 0.311E+02   -.200E+00 -.225E+00 0.408E+00
   -.166E+02 -.461E+01 -.663E+01   0.156E+02 0.431E+01 0.574E+01   0.110E+01 0.358E+00 0.919E+00
   -.141E+02 -.805E+01 -.591E+01   0.132E+02 0.728E+01 0.504E+01   0.966E+00 0.857E+00 0.901E+00
   -.137E+02 -.770E+01 -.555E+01   0.128E+02 0.687E+01 0.480E+01   0.898E+00 0.926E+00 0.776E+00
   -.114E+02 -.898E+01 -.391E+01   0.110E+02 0.816E+01 0.329E+01   0.416E+00 0.906E+00 0.627E+00
   -.127E+02 -.754E+01 -.707E+01   0.119E+02 0.684E+01 0.617E+01   0.897E+00 0.769E+00 0.922E+00
   -.135E+02 -.661E+01 -.496E+01   0.127E+02 0.586E+01 0.413E+01   0.895E+00 0.834E+00 0.860E+00
   -.134E+02 -.673E+01 -.540E+01   0.125E+02 0.603E+01 0.463E+01   0.979E+00 0.795E+00 0.793E+00
   0.145E+02 0.822E+01 0.615E+01   -.136E+02 -.746E+01 -.526E+01   -.942E+00 -.836E+00 -.922E+00
   0.140E+02 0.592E+01 0.531E+01   -.132E+02 -.518E+01 -.456E+01   -.901E+00 -.830E+00 -.778E+00
   0.161E+02 0.779E+01 0.947E+01   -.153E+02 -.699E+01 -.885E+01   -.822E+00 -.878E+00 -.646E+00
   0.143E+02 0.108E+02 0.644E+01   -.135E+02 -.983E+01 -.551E+01   -.886E+00 -.103E+01 -.971E+00
   0.137E+02 0.796E+01 0.466E+01   -.127E+02 -.717E+01 -.393E+01   -.102E+01 -.880E+00 -.754E+00
   0.123E+02 0.221E+01 0.273E+01   -.114E+02 -.150E+01 -.189E+01   -.934E+00 -.783E+00 -.880E+00
   0.140E+02 0.776E+01 0.622E+01   -.130E+02 -.696E+01 -.551E+01   -.106E+01 -.887E+00 -.716E+00
   0.133E+02 0.999E+01 0.376E+01   -.124E+02 -.929E+01 -.291E+01   -.102E+01 -.774E+00 -.885E+00
   -.215E+02 -.135E+02 -.213E+02   0.235E+02 0.138E+02 0.207E+02   -.198E+01 -.277E+00 0.608E+00
   -.189E+02 -.177E+02 -.235E+02   0.210E+02 0.181E+02 0.227E+02   -.206E+01 -.349E+00 0.798E+00
   -.255E+02 -.118E+02 -.141E+02   0.274E+02 0.120E+02 0.136E+02   -.192E+01 -.214E+00 0.519E+00
   -.217E+02 -.642E+01 -.252E+02   0.239E+02 0.656E+01 0.245E+02   -.210E+01 -.145E+00 0.741E+00
   -.207E+02 -.117E+02 -.208E+02   0.228E+02 0.120E+02 0.201E+02   -.199E+01 -.242E+00 0.756E+00
   -.207E+02 -.143E+02 -.197E+02   0.228E+02 0.146E+02 0.191E+02   -.203E+01 -.353E+00 0.641E+00
   -.194E+02 -.131E+02 -.187E+02   0.214E+02 0.133E+02 0.180E+02   -.201E+01 -.262E+00 0.733E+00
   -.194E+02 -.107E+02 -.206E+02   0.215E+02 0.110E+02 0.199E+02   -.206E+01 -.319E+00 0.678E+00
   0.279E+02 0.920E+01 0.199E+02   -.304E+02 -.971E+01 -.194E+02   0.250E+01 0.512E+00 -.515E+00
   0.223E+02 0.127E+02 0.209E+02   -.244E+02 -.129E+02 -.201E+02   0.201E+01 0.199E+00 -.851E+00
   0.214E+02 0.143E+02 0.214E+02   -.234E+02 -.146E+02 -.207E+02   0.197E+01 0.275E+00 -.693E+00
   0.215E+02 0.138E+02 0.199E+02   -.235E+02 -.141E+02 -.194E+02   0.190E+01 0.286E+00 -.530E+00
   -.531E+00 0.959E+01 0.240E+02   -.252E+01 -.104E+02 -.228E+02   0.303E+01 0.767E+00 -.123E+01
   0.209E+02 0.116E+02 0.193E+02   -.228E+02 -.119E+02 -.187E+02   0.190E+01 0.260E+00 -.602E+00
   0.208E+02 0.120E+02 0.208E+02   -.229E+02 -.122E+02 -.201E+02   0.202E+01 0.229E+00 -.704E+00
   0.203E+02 0.130E+02 0.198E+02   -.224E+02 -.133E+02 -.192E+02   0.206E+01 0.277E+00 -.675E+00
   -.889E+01 0.438E+01 -.269E+02   0.113E+02 -.445E+01 0.242E+02   -.237E+01 0.721E-01 0.262E+01
   0.557E+01 0.237E+01 -.408E+02   -.249E+01 -.292E+01 0.381E+02   -.303E+01 0.538E+00 0.265E+01
   -.104E+02 0.129E+02 -.276E+02   0.128E+02 -.126E+02 0.249E+02   -.231E+01 -.264E+00 0.274E+01
   -.101E+02 0.939E+01 -.305E+02   0.123E+02 -.921E+01 0.275E+02   -.224E+01 -.175E+00 0.298E+01
   -.924E+01 0.797E+01 -.293E+02   0.115E+02 -.777E+01 0.265E+02   -.221E+01 -.216E+00 0.277E+01
   -.141E+02 0.736E+01 -.336E+02   0.159E+02 -.731E+01 0.303E+02   -.171E+01 -.531E-01 0.328E+01
   -.791E+01 0.112E+02 -.287E+02   0.103E+02 -.109E+02 0.258E+02   -.231E+01 -.257E+00 0.284E+01
   -.857E+01 0.107E+02 -.283E+02   0.108E+02 -.104E+02 0.255E+02   -.224E+01 -.328E+00 0.276E+01
   0.127E+02 -.144E+02 0.304E+02   -.151E+02 0.141E+02 -.275E+02   0.229E+01 0.281E+00 -.279E+01
   0.105E+02 -.978E+01 0.268E+02   -.128E+02 0.956E+01 -.241E+02   0.226E+01 0.201E+00 -.273E+01
   0.102E+02 -.356E+01 0.298E+02   -.126E+02 0.313E+01 -.268E+02   0.232E+01 0.437E+00 -.291E+01
   0.795E+01 -.998E+01 0.314E+02   -.104E+02 0.962E+01 -.287E+02   0.245E+01 0.358E+00 -.267E+01
   0.430E+01 -.175E+02 0.285E+02   -.654E+01 0.170E+02 -.258E+02   0.219E+01 0.462E+00 -.268E+01
   0.822E+01 -.882E+01 0.281E+02   -.106E+02 0.857E+01 -.253E+02   0.230E+01 0.232E+00 -.280E+01
   0.964E+01 -.636E+01 0.296E+02   -.118E+02 0.615E+01 -.267E+02   0.216E+01 0.223E+00 -.283E+01
   0.866E+01 -.101E+02 0.308E+02   -.109E+02 0.978E+01 -.278E+02   0.220E+01 0.287E+00 -.290E+01
   0.284E+01 -.265E+02 0.578E+01   -.603E+01 0.248E+02 -.375E+01   0.316E+01 0.173E+01 -.198E+01
   -.276E+01 -.125E+02 -.174E+02   -.796E+00 0.106E+02 0.197E+02   0.351E+01 0.189E+01 -.228E+01
   -.107E+01 -.180E+02 -.143E+02   -.231E+01 0.159E+02 0.163E+02   0.334E+01 0.208E+01 -.198E+01
   -.889E+00 -.212E+02 -.136E+02   -.265E+01 0.189E+02 0.156E+02   0.349E+01 0.227E+01 -.204E+01
   -.810E+00 -.222E+02 -.130E+02   -.256E+01 0.200E+02 0.150E+02   0.331E+01 0.220E+01 -.196E+01
   0.769E+00 -.186E+02 -.155E+02   -.418E+01 0.164E+02 0.176E+02   0.335E+01 0.210E+01 -.200E+01
   -.730E+00 -.178E+02 -.129E+02   -.280E+01 0.156E+02 0.150E+02   0.347E+01 0.213E+01 -.204E+01
   -.174E+00 -.205E+02 -.133E+02   -.326E+01 0.184E+02 0.154E+02   0.337E+01 0.210E+01 -.204E+01
   0.199E+01 0.184E+02 0.148E+02   0.147E+01 -.163E+02 -.168E+02   -.341E+01 -.210E+01 0.197E+01
   0.685E+00 0.187E+02 0.124E+02   0.271E+01 -.164E+02 -.145E+02   -.337E+01 -.224E+01 0.198E+01
   0.159E+02 0.328E+02 0.243E+02   -.128E+02 -.306E+02 -.263E+02   -.307E+01 -.221E+01 0.197E+01
   0.817E+00 0.193E+02 0.135E+02   0.267E+01 -.174E+02 -.155E+02   -.342E+01 -.188E+01 0.201E+01
   -.614E+00 0.174E+02 0.150E+02   0.404E+01 -.153E+02 -.171E+02   -.338E+01 -.210E+01 0.200E+01
   -.148E+00 0.192E+02 0.992E+01   0.364E+01 -.171E+02 -.120E+02   -.343E+01 -.210E+01 0.205E+01
   -.242E+01 0.239E+02 0.168E+02   0.568E+01 -.216E+02 -.187E+02   -.321E+01 -.230E+01 0.177E+01
   0.576E+00 0.199E+02 0.144E+02   0.281E+01 -.176E+02 -.164E+02   -.333E+01 -.228E+01 0.197E+01
   0.693E+02 0.674E+02 -.161E+02   -.821E+02 -.805E+02 0.223E+02   0.104E+02 0.107E+02 -.507E+01
   0.670E+02 0.663E+02 -.196E+02   -.799E+02 -.788E+02 0.260E+02   0.104E+02 0.102E+02 -.517E+01
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 -----------------------------------------------------------------------------------------------
   0.619E+00 -.194E+01 0.111E+01   0.547E-12 -.483E-12 0.298E-12   -.353E+00 0.167E+01 -.942E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59281      2.65177      4.98372         0.001081     -0.008418      0.006265
      1.59808     -1.02296     11.89353        -0.002959     -0.018898      0.002087
      1.81391     10.18851      4.99751        -0.009369     -0.027048      0.006389
     -0.18496      6.49068     11.87958        -0.004750     -0.010697      0.005157
     10.91914      2.63124      4.99957        -0.003289     -0.012943      0.006093
      8.93349     -1.02066     11.87070        -0.005014     -0.013286      0.008487
      9.10288     10.12768      5.01089        -0.000928     -0.008988      0.004740
      7.12742      6.50003     11.85501        -0.002820     -0.013824      0.007504
     -0.05700      1.24403      1.87311         0.004111      0.013744     -0.008846
     -2.02451     -2.42554      8.77113         0.002229      0.013740     -0.008841
     -1.86204      8.74226      1.87454         0.001257      0.017146     -0.004573
     -3.83421      5.10767      8.75904         0.002713      0.014057     -0.005319
      7.27736      1.22593      1.90001         0.002180      0.012319     -0.008134
      5.30722     -2.38844      8.72240         0.002152      0.015355      0.002583
      5.47505      8.75966      1.87426         0.005090      0.009339     -0.004350
      3.47931      5.10187      8.76596         0.002736      0.011657     -0.008610
      1.86068     -5.26596     12.34581         0.009337     -0.001177     -0.006455
      2.04034      5.95341      5.46044         0.003399     -0.000430     -0.003653
      0.05552      2.29999     12.32795         0.011906     -0.000648     -0.003026
     11.19533     -1.59407      5.45021        -0.010744     -0.001869     -0.009032
      9.18070     -5.23530     12.33338         0.002859     -0.007532     -0.010047
      9.36668      5.94229      5.45510         0.003970      0.000595     -0.001351
      7.37837      2.28000     12.33556         0.018584      0.006057     -0.003504
     -0.30260      5.45290      1.42137        -0.006548      0.010047      0.004406
     -2.28114      1.81599      8.30469        -0.003761     -0.000279     -0.003801
     -2.12410     12.95273      1.39495         0.010805      0.006812     -0.001216
     -4.09839      9.29515      8.30576        -0.006677      0.004941      0.007335
      7.01654      5.44526      1.43158        -0.013204      0.004281      0.003226
      5.03845      1.78560      8.30757         0.006294      0.011064      0.001201
      5.22822     12.95496      1.41843        -0.015974      0.007779      0.017231
      3.22796      9.33878      8.29922        -0.012049      0.005312      0.003257
      3.82851      5.39021      1.16417         0.013539     -0.005800      0.010802
      1.84218      1.74453      8.05588         0.020995     -0.002214     -0.018646
      2.02948     12.89538      1.15640         0.006704     -0.014388     -0.020319
      0.02942      9.29457      8.04363        -0.007590     -0.011447     -0.001089
     11.15549      5.38417      1.16866        -0.012275      0.000814      0.006933
      9.19021      1.73779      8.06249         0.000112      0.010269      0.005977
      9.34661     12.90724      1.15503         0.023468      0.007357      0.004439
      7.36563      9.23808      8.06075        -0.006135     -0.009203      0.003495
     -0.28238     -1.50143      5.71472         0.000361      0.006144     -0.003116
     -2.27865     -5.16661     12.57303        -0.000207     -0.006605      0.001322
     -2.09315      6.01384      5.70794         0.004434      0.012442      0.004998
     -4.08067      2.33885     12.58562        -0.022865      0.023109     -0.003140
      7.11548     -1.51819      5.71843         0.034448      0.011628     -0.003038
      5.04683     -5.17972     12.59783        -0.009418     -0.004935     -0.004401
      5.22830      5.99397      5.72061         0.008532      0.012335      0.003071
      3.24461      2.35054     12.58498         0.018716      0.004917      0.006669
      3.77333      2.41081      1.04930         0.012625      0.003462     -0.003198
      1.75095     -1.26041      8.01827         0.009526     -0.001076      0.011033
      1.97542      9.92135      1.05794        -0.035619      0.006544      0.021536
     -0.01195      6.30207      7.94278         0.001654      0.004075      0.001746
     11.10745      2.39902      1.06807        -0.004834     -0.008587     -0.009206
      9.18810     -1.24896      7.95833         0.008103      0.006944      0.010877
      9.30024      9.92280      1.06097         0.010620      0.001321      0.004043
      7.32079      6.25938      7.94680        -0.009972     -0.005244      0.018930
     -0.23868      1.48141      5.81894        -0.009341     -0.001988      0.005178
     -2.22528     -2.18351     12.68699         0.018309     -0.014318     -0.005786
     -2.05057      8.99679      5.81212         0.007920      0.005366      0.003640
     -4.02852      5.31528     12.68351         0.006387     -0.003793     -0.005154
      7.09468      1.46116      5.82811        -0.005930     -0.001167      0.012489
      5.09413     -2.19321     12.70030        -0.010417     -0.020852      0.014658
      5.28016      8.98154      5.81979         0.003192      0.006534     -0.004427
      3.29218      5.33304     12.67907        -0.000792      0.017255      0.018132
      3.62652     -0.21045      2.67341         0.032467     -0.004301      0.010350
      1.61357     -3.86469      9.63977         0.011155     -0.008139      0.001895
      1.83785      7.31432      2.72604         0.014124     -0.002102      0.012671
     -0.14018      3.68569      9.60487         0.003962      0.001142     -0.033309
     10.96373     -0.21337      2.72773        -0.008441     -0.002213     -0.005755
      8.99047     -3.85944      9.61444         0.006582     -0.004442      0.000776
      9.16144      7.31045      2.72741        -0.006992      0.003658     -0.004265
      7.18018      3.64739      9.61420         0.000822     -0.004075     -0.006578
     -0.09866      4.09103      4.15142        -0.003580     -0.007188      0.014830
     -2.08086      0.42946     11.02515        -0.040128     -0.004715     -0.004208
     -1.93854     11.59350      4.12415         0.000853      0.010123      0.019822
     -3.88730      7.92941     11.02748         0.001672     -0.004153      0.011560
      7.22245      4.07464      4.15943        -0.011501     -0.000555     -0.009506
      5.23600      0.41693     11.03523         0.006749     -0.003226     -0.007587
      5.47895     11.58208      4.13962        -0.017651      0.004078      0.000502
      3.43731      7.94705     11.02147        -0.005095      0.004654      0.003874
     -1.79440     -1.95936      5.83030        -0.014576      0.001227      0.020323
     -3.79982     -5.60816     12.70607        -0.001516     -0.010756     -0.001226
     -3.61547      5.57490      5.83739        -0.001565     -0.011337     -0.002309
     -5.60440      1.90507     12.71729         0.007815     -0.015527      0.001222
      5.61321     -1.98830      5.89540        -0.034643     -0.003880      0.019540
      3.52834     -5.63358     12.73076         0.009488     -0.007098      0.004634
      3.70368      5.56380      5.85212        -0.010450     -0.010322      0.002817
      1.72013      1.92111     12.71716         0.002935     -0.012892     -0.005641
      5.35167      5.82864      1.03982         0.003963     -0.001654      0.002558
      3.37141      2.15768      7.92243        -0.010126      0.001946      0.001429
      3.55611     13.32166      1.04095         0.003981     -0.003098     -0.004796
      1.55718      9.72178      7.92556         0.005736      0.007628      0.000657
     12.67822      5.82329      1.03928         0.015276      0.007495     -0.003090
     10.70454      2.20167      7.92109        -0.005815      0.005841      0.010048
     10.86796     13.34456      1.00916        -0.014697      0.005626      0.003036
      8.88824      9.66796      7.91813        -0.002368      0.009481     -0.001194
      3.87745      1.35148      2.26506         0.001215     -0.001409     -0.005931
      1.78518     -2.27840      9.27216         0.011173     -0.005562     -0.010711
      2.10250      8.86925      2.28110         0.002595     -0.004274      0.009356
      0.10906      5.24842      9.16961         0.009015     -0.013159      0.010508
     11.22365      1.34747      2.29537        -0.002641      0.002977      0.001826
      9.28855     -2.30590      9.18115         0.006151      0.008610      0.001384
      9.41605      8.86890      2.28542        -0.002325     -0.004237      0.009800
      7.44766      5.20174      9.16634         0.001456     -0.000692     -0.000298
     -0.35851      2.53365      4.59453        -0.000057      0.009020     -0.006064
     -2.33619     -1.13028     11.46190        -0.000906     -0.002620     -0.005206
     -2.19527     10.04196      4.58051         0.009293      0.016551      0.010746
     -4.16016      6.37439     11.46643        -0.001964     -0.009852      0.003125
      6.97196      2.51739      4.60594         0.002513      0.005649      0.002900
      4.97239     -1.13908     11.47768         0.004486      0.008466     -0.006253
      5.18947     10.03116      4.58816        -0.011975     -0.002279      0.003007
      3.17448      6.38516     11.45238         0.002239      0.000331     -0.004214
      5.03294      2.31471      0.10211        -0.015844      0.007684      0.005629
      3.05976     -1.43121      7.14601         0.014550     -0.012153      0.003048
      3.22395      9.85520      0.09172         0.014626      0.007324     -0.027990
      1.23957      6.22114      6.97961         0.001595      0.002544     -0.010689
     12.35860      2.31488      0.10367        -0.011773      0.006125      0.006558
     10.43458     -1.34120      6.99145         0.001318      0.009569     -0.006924
     10.55330      9.83731      0.10112        -0.008623      0.002428     -0.011623
      8.56894      6.19252      6.97899         0.005672      0.005561     -0.017944
     -1.49217      1.55727      6.77877         0.017245     -0.003088      0.007169
     -3.47335     -2.10112     13.65479        -0.006587     -0.002911      0.013078
     -3.29698      9.06549      6.78172         0.001288     -0.011251      0.004260
     -5.28170      5.37940     13.64404        -0.000085      0.000527      0.017876
      5.83720      1.52662      6.78557         0.015614     -0.005695     -0.009543
      3.84778     -2.11143     13.66967         0.014028     -0.007291     -0.002977
      4.01960      9.07929      6.77039        -0.002289     -0.010635      0.017195
      2.04121      5.41199     13.64302        -0.002367     -0.003997      0.001636
      4.85086     -1.08708      2.07698         0.001534      0.010685     -0.027340
      2.84524     -4.69110      8.96980         0.001937     -0.018316      0.005188
      3.04834      6.42943      2.10130         0.005294     -0.004289     -0.000953
      1.08042      2.81101      8.98116        -0.000207     -0.014605      0.012436
     12.18068     -1.08814      2.10151        -0.005627      0.004574      0.002611
     10.19927     -4.76016      9.00864         0.001413      0.002155      0.006570
     10.37601      6.42832      2.10471         0.013615     -0.009706     -0.008554
      8.39865      2.75885      9.01096         0.011431     -0.011633     -0.000892
     -1.31474      4.97423      4.76801         0.006760     -0.007001     -0.010623
     -3.30447      1.29576     11.65059         0.020012     -0.020491     -0.015298
      0.49782     -2.52821      4.76650        -0.059589     -0.008434     -0.008072
     -5.09658      8.82598     11.64103        -0.004169      0.002850     -0.000780
      6.00233      4.94971      4.78172         0.004035      0.002529     -0.004729
      4.02162      1.30356     11.65176        -0.005880      0.003255      0.006840
      4.29420     12.49834      4.76015        -0.025000      0.014915      0.013135
      2.22569      8.82385     11.65344         0.003244     -0.006251      0.001949
      3.73564     -0.23724      4.26741         0.034321      0.030278     -0.011405
      1.73091     -3.95029     11.22378        -0.002892      0.010620     -0.008003
      1.93341      7.26393      4.31710        -0.002072      0.005309      0.004329
     -0.05155      3.62236     11.19590        -0.003142      0.000803      0.022493
     11.05082     -0.27528      4.31920         0.001548      0.006624      0.003843
      9.05993     -3.91239     11.20692        -0.000014      0.009082      0.000531
      9.25239      7.25919      4.31911         0.009612      0.012567      0.011990
      7.25884      3.60156     11.20610        -0.004510      0.003532      0.003883
     -0.18277      4.13782      2.55947        -0.005859     -0.001737     -0.016640
     -2.16705      0.49446      9.43449        -0.000467     -0.010420     -0.002596
     -2.03309     11.63859      2.53625        -0.016661      0.007394     -0.037310
     -3.97280      7.97430      9.43531         0.000403     -0.004343     -0.003553
      7.12554      4.12685      2.56783         0.003579      0.002883      0.000672
      5.15228      0.47026      9.44368        -0.002100     -0.003325      0.002669
      5.37975     11.63214      2.54736        -0.015887      0.009248      0.002481
      3.34534      8.01639      9.43100        -0.004307     -0.003245     -0.012258
      3.67896      3.87882      1.72533         0.003900      0.012794      0.004759
      1.66588      0.23924      8.62652         0.006341      0.008230      0.005210
      1.86739     11.39134      1.73181         0.003416     -0.007255      0.002291
     -0.12440      7.77955      8.60160         0.006430     -0.010253      0.002632
     11.00939      3.87319      1.73365        -0.001459      0.000256      0.006848
      9.08355      0.22365      8.62523         0.008905      0.002964      0.012618
      9.20203     11.39842      1.72155        -0.003380     -0.012962      0.005107
      7.21389      7.72739      8.62384         0.001524     -0.004296      0.007406
     -0.13236      0.00860      5.15273        -0.007353      0.006627     -0.004456
     -2.13091     -3.65467     12.01333        -0.004344      0.015962     -0.017586
     -1.93985      7.52472      5.14548        -0.003624     -0.002170     -0.011910
     -3.92370      3.84507     12.01271         0.001910      0.007430     -0.001059
      7.21958     -0.00444      5.15239         0.014508     -0.003392     -0.014992
      5.18765     -3.66840     12.03813        -0.001771      0.014700     -0.013412
      5.37870      7.50492      5.16046        -0.003170      0.018700     -0.007124
      3.39808      3.85915     12.01598         0.005485     -0.004020     -0.009984
      1.30470      4.55429      4.73593         0.004607     -0.015410     -0.009881
     -0.67932      0.89990     11.60627         0.016816      0.005469      0.008455
     -0.51808     12.04329      4.68931        -0.032359     -0.023071     -0.022224
     -2.47974      8.37584     11.61634        -0.001440     -0.013000     -0.006930
      8.62856      4.54363      4.73223         0.007937      0.000767     -0.000910
      6.64227      0.87975     11.61397         0.001519     -0.002385      0.007280
      6.89070     12.02637      4.72046        -0.009213      0.008804      0.001159
      4.84396      8.40475     11.60313        -0.000956     -0.011955      0.001670
      2.22348     -0.68052      2.10156        -0.011466     -0.013688      0.032156
      0.21957     -4.34895      9.05342        -0.015677      0.005226      0.008808
      0.43080      6.85199      2.14940        -0.016394      0.001739     -0.005437
     -1.54212      3.21593      9.02281        -0.000991      0.002508      0.007585
      9.55993     -0.67904      2.14439        -0.002049      0.009705      0.000627
      7.58567     -4.30480      9.01851        -0.009110      0.001866      0.005640
      7.75435      6.84359      2.15532        -0.004262      0.008023      0.001621
      5.77701      3.18616      9.02721        -0.002679     -0.001568      0.007209
      1.15732      1.77726      6.58506         0.007063     -0.000114     -0.003920
     -0.82717     -1.88829     13.45212        -0.001792      0.001391     -0.009185
     -0.65455      9.31602      6.56996        -0.000173      0.007851     -0.005065
     -2.62958      5.61785     13.44557        -0.000806     -0.015405     -0.013317
      8.48590      1.76374      6.60132         0.009649      0.007105     -0.001186
      6.49448     -1.89541     13.45967         0.011352      0.007488     -0.003284
      6.67093      9.27281      6.59605        -0.002961      0.002939     -0.010091
      4.68320      5.63834     13.44854        -0.007686     -0.008493     -0.024456
      2.37817      2.11751      0.28368        -0.013127     -0.006045     -0.000599
      0.38678     -1.53483      7.19084         0.042463     -0.023819     -0.022912
      0.57814      9.61739      0.29652        -0.007861      0.002203      0.000074
     -1.40446      5.98744      7.17631        -0.006378     -0.003662      0.009917
      9.71019      2.09644      0.30611         0.011920      0.002110      0.012551
      7.80648     -1.53888      7.18131         0.004500      0.004646      0.006810
      7.90306      9.62703      0.29620        -0.013622     -0.005371     -0.014105
      5.92231      5.95915      7.18639        -0.006814      0.001769      0.003519
      3.84600     -1.56533      5.49136        -0.011621      0.002960     -0.000005
 -----------------------------------------------------------------------------------
    total drift:                                0.091141     -0.054567     -0.028607


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.83240076 eV

  energy  without entropy=    -2156.83240076  energy(sigma->0) =    -2156.83240076

 d Force = 0.3931189E-02[-0.169E-04, 0.788E-02]  d Energy = 0.3943790E-02-0.126E-04
 d Force =-0.2230053E+01[-0.225E+01,-0.221E+01]  d Ewald  =-0.2230055E+01 0.151E-05


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


    POTLOK:  cpu time      3.9412: real time      3.9588


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




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


    WAVPRE:  cpu time      0.2204: real time      0.2953
    FEWALD:  cpu time      0.2489: real time      0.2500
    ORTHCH:  cpu time      5.7041: real time      5.7312
    POTLOK:  cpu time      3.8361: real time      3.8533
    EDDIAG:  cpu time    126.9666: real time    127.6301
    CHARGE:  cpu time      3.5622: real time      3.5782
 writing wavefunctions
     LOOP+:  cpu time   2721.2098: real time   2741.3777


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




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


    POTLOK:  cpu time      1.9187: real time      1.9282
    SETDIJ:  cpu time      1.9876: real time      1.9967
    TRIAL :  cpu time     98.9913: real time     99.5248
    CORREC:  cpu time     84.0620: real time     84.4792
    CHARGE:  cpu time      0.2229: real time      0.2256
    --------------------------------------------
      LOOP:  cpu time    187.1981: real time    188.1704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7664378E-01  (-0.6552608E-01)
 number of electron    1125.0000046 magnetization       2.9999999
 augmentation part      144.4709077 magnetization       2.2135709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42087.19808530
  -Hartree energ DENC   =    -27386.99821602
  -exchange      EXHF   =      4799.08055520
  -V(xc)+E(xc)   XCENC  =      1949.65963371
  PAW double counting   =    316948.68050333  -316118.03425142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11002.32978586
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.75575620 eV

  energy without entropy =    -2156.75575620  energy(sigma->0) =    -2156.75575620
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0550: real time      0.0553
    SETDIJ:  cpu time      1.5210: real time      1.5267
    TRIAL :  cpu time     84.7395: real time     85.1347
    CORREC:  cpu time     84.2346: real time     84.6310
    CHARGE:  cpu time      0.2204: real time      0.2214
    --------------------------------------------
      LOOP:  cpu time    170.7812: real time    171.5818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6552542E-01  (-0.1049019E-01)
 number of electron    1125.0000046 magnetization       2.9999999
 augmentation part      144.4754300 magnetization       2.2138244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42087.19808530
  -Hartree energ DENC   =    -27383.10145697
  -exchange      EXHF   =      4799.00280630
  -V(xc)+E(xc)   XCENC  =      1949.61918548
  PAW double counting   =    316896.51798166  -316065.86757393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11006.17802903
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82128162 eV

  energy without entropy =    -2156.82128162  energy(sigma->0) =    -2156.82128162
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0551: real time      0.0554
    SETDIJ:  cpu time      1.5224: real time      1.5281
    TRIAL :  cpu time     84.2428: real time     84.6232
    CORREC:  cpu time     85.8701: real time     86.2823
    CHARGE:  cpu time      0.2236: real time      0.2246
    --------------------------------------------
      LOOP:  cpu time    171.9152: real time    172.7166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1049017E-01  (-0.1663574E-02)
 number of electron    1125.0000046 magnetization       2.9999999
 augmentation part      144.4746145 magnetization       2.2137333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42087.19808530
  -Hartree energ DENC   =    -27384.60695126
  -exchange      EXHF   =      4799.08299729
  -V(xc)+E(xc)   XCENC  =      1949.66252832
  PAW double counting   =    316876.23617858  -316045.60959888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.78273071
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83177180 eV

  energy without entropy =    -2156.83177180  energy(sigma->0) =    -2156.83177180
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0541: real time      0.0544
    SETDIJ:  cpu time      1.5216: real time      1.5269
    TRIAL :  cpu time     84.2705: real time     84.6293
    CORREC:  cpu time     83.8933: real time     84.2832
    CHARGE:  cpu time      0.2231: real time      0.2240
    --------------------------------------------
      LOOP:  cpu time    169.9638: real time    170.7421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1663576E-02  (-0.3240544E-03)
 number of electron    1125.0000046 magnetization       2.9999999
 augmentation part      144.4736548 magnetization       2.2135421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42087.19808530
  -Hartree energ DENC   =    -27384.71157229
  -exchange      EXHF   =      4799.06115228
  -V(xc)+E(xc)   XCENC  =      1949.65345372
  PAW double counting   =    316871.04437712  -316040.42704164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.63960943
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83343537 eV

  energy without entropy =    -2156.83343537  energy(sigma->0) =    -2156.83343537
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0540: real time      0.0544
    SETDIJ:  cpu time      1.5190: real time      1.5247
    TRIAL :  cpu time     84.4052: real time     84.7983
    CORREC:  cpu time     84.0071: real time     84.4033
    CHARGE:  cpu time      0.2265: real time      0.2275
    --------------------------------------------
      LOOP:  cpu time    170.2129: real time    171.0212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3240548E-03  (-0.7425773E-04)
 number of electron    1125.0000046 magnetization       2.9999999
 augmentation part      144.4741724 magnetization       2.2136303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42087.19808530
  -Hartree energ DENC   =    -27384.53004461
  -exchange      EXHF   =      4799.04626639
  -V(xc)+E(xc)   XCENC  =      1949.64642683
  PAW double counting   =    316867.23703986  -316036.61175282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.80749995
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83375943 eV

  energy without entropy =    -2156.83375943  energy(sigma->0) =    -2156.83375943
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0543: real time      0.0546
    SETDIJ:  cpu time      1.5184: real time      1.5243
    TRIAL :  cpu time     84.1266: real time     84.5066
    CORREC:  cpu time     86.8418: real time     87.2566
    CHARGE:  cpu time      0.2219: real time      0.2233
    --------------------------------------------
      LOOP:  cpu time    172.7642: real time    173.5784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7425800E-04  (-0.2354347E-04)
 number of electron    1125.0000046 magnetization       2.9999999
 augmentation part      144.4743588 magnetization       2.2136227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42087.19808530
  -Hartree energ DENC   =    -27384.58216224
  -exchange      EXHF   =      4799.05136484
  -V(xc)+E(xc)   XCENC  =      1949.64935228
  PAW double counting   =    316866.02668558  -316035.40583924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.75903976
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83383369 eV

  energy without entropy =    -2156.83383369  energy(sigma->0) =    -2156.83383369
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0553: real time      0.0556
    SETDIJ:  cpu time      1.5228: real time      1.5285
    TRIAL :  cpu time     84.6333: real time     85.0331
    CORREC:  cpu time     84.1060: real time     84.5046
    CHARGE:  cpu time      0.2221: real time      0.2230
    --------------------------------------------
      LOOP:  cpu time    170.5405: real time    171.3574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2354339E-04  (-0.1109723E-04)
 number of electron    1125.0000046 magnetization       2.9999999
 augmentation part      144.4743598 magnetization       2.2136139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42087.19808530
  -Hartree energ DENC   =    -27384.63101372
  -exchange      EXHF   =      4799.05475471
  -V(xc)+E(xc)   XCENC  =      1949.65115256
  PAW double counting   =    316865.58405516  -316034.96237385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.71623696
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83385723 eV

  energy without entropy =    -2156.83385723  energy(sigma->0) =    -2156.83385723
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0545: real time      0.0548
    SETDIJ:  cpu time      1.5211: real time      1.5267
    TRIAL :  cpu time     84.8238: real time     85.2143
    CORREC:  cpu time     84.0433: real time     84.4371
    CHARGE:  cpu time      0.2238: real time      0.2247
    --------------------------------------------
      LOOP:  cpu time    170.6676: real time    171.4728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1109725E-04  (-0.5232454E-05)
 number of electron    1125.0000046 magnetization       2.9999999
 augmentation part      144.4743272 magnetization       2.2136175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42087.19808530
  -Hartree energ DENC   =    -27384.63427956
  -exchange      EXHF   =      4799.05380550
  -V(xc)+E(xc)   XCENC  =      1949.65076592
  PAW double counting   =    316865.13777274  -316034.51620542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.71153237
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83386833 eV

  energy without entropy =    -2156.83386833  energy(sigma->0) =    -2156.83386833
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0538: real time      0.0541
    SETDIJ:  cpu time      1.5197: real time      1.5255
    TRIAL :  cpu time     84.1419: real time     84.5281
    CORREC:  cpu time     84.0515: real time     84.4469
    CHARGE:  cpu time      0.2220: real time      0.2230
    --------------------------------------------
      LOOP:  cpu time    169.9899: real time    170.8009

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5232243E-05  (-0.2171487E-05)
 number of electron    1125.0000046 magnetization       2.9999999
 augmentation part      144.4743283 magnetization       2.2136154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42087.19808530
  -Hartree energ DENC   =    -27384.62713337
  -exchange      EXHF   =      4799.05282534
  -V(xc)+E(xc)   XCENC  =      1949.65033045
  PAW double counting   =    316864.72113054  -316034.09983593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.71699546
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83387356 eV

  energy without entropy =    -2156.83387356  energy(sigma->0) =    -2156.83387356
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0524: real time      0.0527
    SETDIJ:  cpu time      1.5193: real time      1.5252
    TRIAL :  cpu time     85.1287: real time     85.5261
    CORREC:  cpu time     84.1567: real time     84.5509
    CHARGE:  cpu time      0.2311: real time      0.2322
    --------------------------------------------
      LOOP:  cpu time    171.0892: real time    171.9006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2171022E-05  (-0.9742872E-06)
 number of electron    1125.0000046 magnetization       2.9999999
 augmentation part      144.4743793 magnetization       2.2136290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42087.19808530
  -Hartree energ DENC   =    -27384.63645087
  -exchange      EXHF   =      4799.05369592
  -V(xc)+E(xc)   XCENC  =      1949.65075610
  PAW double counting   =    316864.59837875  -316033.97634158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.70971891
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83387573 eV

  energy without entropy =    -2156.83387573  energy(sigma->0) =    -2156.83387573
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0561: real time      0.0565
    SETDIJ:  cpu time      1.5215: real time      1.5274
    TRIAL :  cpu time     87.7884: real time     88.1927
    CORREC:  cpu time     83.8533: real time     84.2513
    EDDIAG:  cpu time     82.0214: real time     82.4022
    CHARGE:  cpu time      0.2657: real time      0.2667
    --------------------------------------------
      LOOP:  cpu time    255.5181: real time    256.7206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9745036E-06  (-0.5731775E-06)
 number of electron    1125.0000046 magnetization       2.9999999
 augmentation part      144.4743712 magnetization       2.2136306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42087.19808530
  -Hartree energ DENC   =    -27384.64416915
  -exchange      EXHF   =      4799.05395530
  -V(xc)+E(xc)   XCENC  =      1949.65100906
  PAW double counting   =    316864.66575063  -316034.04429556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.70214619
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83387670 eV

  energy without entropy =    -2156.83387670  energy(sigma->0) =    -2156.83387670
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9447


 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  -6.4481       2  -6.3470       3  -6.4030       4  -6.3714       5  -6.4147
       6  -6.3850       7  -6.3616       8  -6.3908       9  -6.4157      10  -6.3689
      11  -6.3998      12  -6.3715      13  -6.4165      14  -6.2210      15  -6.3923
      16  -6.4126      17 -69.3526      18 -69.4022      19 -69.3917      20 -69.3656
      21 -69.3970      22 -69.4014      23 -69.3862      24 -69.4061      25 -69.3936
      26 -69.4017      27 -69.3748      28 -69.3985      29 -69.3958      30 -69.4256
      31 -69.4194      32 -84.0296      33 -84.0485      34 -84.0398      35 -84.0465
      36 -84.0285      37 -84.0180      38 -84.0159      39 -84.0098      40 -84.0090
      41 -84.0296      42 -84.0253      43 -84.0184      44 -83.8847      45 -84.0175
      46 -84.0351      47 -84.0192      48 -83.9952      49 -83.9661      50 -84.0174
      51 -84.0307      52 -84.0235      53 -83.9642      54 -84.0078      55 -84.0219
      56 -84.0197      57 -84.0251      58 -84.0357      59 -84.0169      60 -84.0113
      61 -83.9987      62 -84.0266      63 -84.0140      64 -83.6987      65 -83.6381
      66 -83.6783      67 -83.6961      68 -83.6831      69 -83.6718      70 -83.6857
      71 -83.6749      72 -83.6797      73 -83.6619      74 -83.7238      75 -83.6914
      76 -83.6886      77 -83.6656      78 -83.6852      79 -83.6787      80 -64.7123
      81 -64.7562      82 -64.7533      83 -64.7589      84 -64.6419      85 -64.7640
      86 -64.7658      87 -64.7466      88 -64.7676      89 -64.7644      90 -64.7755
      91 -64.7450      92 -64.7586      93 -64.7525      94 -64.7527      95 -64.7414
      96 -65.5835      97 -65.5352      98 -65.5665      99 -65.5769     100 -65.5704
     101 -65.5623     102 -65.5661     103 -65.5744     104 -65.5732     105 -65.5561
     106 -65.6245     107 -65.5721     108 -65.5705     109 -65.5414     110 -65.5832
     111 -65.5716     112 -64.6416     113 -64.7029     114 -64.6367     115 -64.6398
     116 -64.6523     117 -64.6303     118 -64.6317     119 -64.6504     120 -64.6515
     121 -64.6456     122 -64.6509     123 -64.6490     124 -64.6459     125 -64.6249
     126 -64.6466     127 -64.6443     128 -65.4892     129 -65.4415     130 -65.4466
     131 -65.4611     132 -65.4447     133 -65.4353     134 -65.4476     135 -65.4423
     136 -65.4429     137 -65.4357     138 -65.4913     139 -65.4554     140 -65.4570
     141 -65.4317     142 -65.4245     143 -65.4372     144 -64.7096     145 -64.3776
     146 -64.4143     147 -64.4245     148 -64.4218     149 -64.4031     150 -64.4189
     151 -64.4069     152 -64.4164     153 -64.4048     154 -64.4780     155 -64.4196
     156 -64.4227     157 -64.4018     158 -64.4406     159 -64.4111     160 -65.4565
     161 -65.4706     162 -65.4497     163 -65.4326     164 -65.4406     165 -65.4402
     166 -65.4314     167 -65.4416     168 -65.4561     169 -65.4398     170 -65.4422
     171 -65.4365     172 -65.4101     173 -65.4177     174 -65.4461     175 -65.4418
     176 -64.3953     177 -64.3774     178 -64.7174     179 -64.4053     180 -64.3994
     181 -64.3824     182 -64.4089     183 -64.3917     184 -64.4578     185 -64.3746
     186 -64.3932     187 -64.3991     188 -64.4007     189 -64.3813     190 -64.3911
     191 -64.3936     192 -65.5413     193 -65.5318     194 -65.5164     195 -65.5401
     196 -65.5246     197 -65.5056     198 -65.5241     199 -65.5134     200 -65.5270
     201 -65.5526     202 -65.5255     203 -65.5168     204 -65.5207     205 -65.4507
     206 -65.5128     207 -65.5286     208 -41.6963



 E-fermi :  -0.8794     XC(G=0):  -6.7127     alpha+bet : -9.1957

 Fermi energy:        -1.5359135935

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7891      1.00000
      2     -23.7640      1.00000
      3     -23.7530      1.00000
      4     -23.7476      1.00000
      5     -23.6374      1.00000
      6     -23.6270      1.00000
      7     -23.6123      1.00000
      8     -23.6103      1.00000
      9     -23.3733      1.00000
     10     -23.3425      1.00000
     11     -23.3371      1.00000
     12     -23.3159      1.00000
     13     -23.3042      1.00000
     14     -23.2852      1.00000
     15     -23.2710      1.00000
     16     -23.2520      1.00000
     17     -23.0704      1.00000
     18     -23.0450      1.00000
     19     -23.0325      1.00000
     20     -23.0202      1.00000
     21     -23.0176      1.00000
     22     -23.0108      1.00000
     23     -22.9982      1.00000
     24     -22.9933      1.00000
     25     -22.9920      1.00000
     26     -22.9790      1.00000
     27     -22.9606      1.00000
     28     -22.9574      1.00000
     29     -22.6258      1.00000
     30     -22.5911      1.00000
     31     -22.5754      1.00000
     32     -22.5529      1.00000
     33     -22.4560      1.00000
     34     -22.3873      1.00000
     35     -22.3708      1.00000
     36     -22.3569      1.00000
     37     -22.3497      1.00000
     38     -22.3277      1.00000
     39     -22.3154      1.00000
     40     -22.3104      1.00000
     41     -22.2985      1.00000
     42     -22.2962      1.00000
     43     -22.2784      1.00000
     44     -22.2673      1.00000
     45     -21.8538      1.00000
     46     -21.8526      1.00000
     47     -21.8293      1.00000
     48     -21.8287      1.00000
     49     -21.8242      1.00000
     50     -21.8229      1.00000
     51     -21.8216      1.00000
     52     -21.8189      1.00000
     53     -21.8156      1.00000
     54     -21.8149      1.00000
     55     -21.8101      1.00000
     56     -21.8093      1.00000
     57     -21.8009      1.00000
     58     -21.7998      1.00000
     59     -21.7981      1.00000
     60     -21.7953      1.00000
     61     -21.7947      1.00000
     62     -21.7911      1.00000
     63     -21.7819      1.00000
     64     -21.7752      1.00000
     65     -21.7375      1.00000
     66     -21.5469      1.00000
     67     -21.5038      1.00000
     68     -21.4888      1.00000
     69     -21.4857      1.00000
     70     -21.4675      1.00000
     71     -21.4128      1.00000
     72     -21.4031      1.00000
     73     -21.3911      1.00000
     74     -21.3726      1.00000
     75     -21.3716      1.00000
     76     -21.3592      1.00000
     77     -21.3539      1.00000
     78     -21.3532      1.00000
     79     -21.3456      1.00000
     80     -21.2632      1.00000
     81     -21.2327      1.00000
     82     -21.1766      1.00000
     83     -21.1377      1.00000
     84     -21.1205      1.00000
     85     -21.1007      1.00000
     86     -21.0946      1.00000
     87     -21.0784      1.00000
     88     -21.0615      1.00000
     89     -21.0572      1.00000
     90     -21.0413      1.00000
     91     -21.0348      1.00000
     92     -21.0165      1.00000
     93     -21.0039      1.00000
     94     -20.9951      1.00000
     95     -20.9895      1.00000
     96     -20.9849      1.00000
     97     -20.9805      1.00000
     98     -20.9738      1.00000
     99     -20.9604      1.00000
    100     -20.9510      1.00000
    101     -20.9475      1.00000
    102     -20.9445      1.00000
    103     -20.9366      1.00000
    104     -20.9344      1.00000
    105     -20.9279      1.00000
    106     -20.9254      1.00000
    107     -20.9208      1.00000
    108     -20.9200      1.00000
    109     -20.8984      1.00000
    110     -20.8931      1.00000
    111     -20.8799      1.00000
    112     -20.8606      1.00000
    113     -20.7712      1.00000
    114     -20.7464      1.00000
    115     -20.7398      1.00000
    116     -20.7313      1.00000
    117     -20.7256      1.00000
    118     -20.7188      1.00000
    119     -20.7145      1.00000
    120     -20.7106      1.00000
    121     -20.6377      1.00000
    122     -20.5589      1.00000
    123     -20.5481      1.00000
    124     -20.5456      1.00000
    125     -20.5437      1.00000
    126     -20.5400      1.00000
    127     -20.5386      1.00000
    128     -20.5337      1.00000
    129     -13.7345      1.00000
    130     -13.7118      1.00000
    131     -13.7081      1.00000
    132     -13.7031      1.00000
    133     -13.7012      1.00000
    134     -13.6978      1.00000
    135     -13.6928      1.00000
    136     -13.6853      1.00000
    137     -13.6846      1.00000
    138     -13.6814      1.00000
    139     -13.6811      1.00000
    140     -13.6791      1.00000
    141     -13.6780      1.00000
    142     -13.6760      1.00000
    143     -13.6749      1.00000
    144     -13.6680      1.00000
    145     -13.6664      1.00000
    146     -13.6658      1.00000
    147     -13.6635      1.00000
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    744      11.6753      0.00000
    745      11.6890      0.00000
    746      11.6915      0.00000
    747      11.6940      0.00000
    748      11.7040      0.00000
    749      11.7226      0.00000
    750      11.7305      0.00000
    751      11.7432      0.00000
    752      11.7510      0.00000
    753      11.7908      0.00000
    754      11.8056      0.00000
    755      11.8133      0.00000
    756      11.8307      0.00000
    757      11.8430      0.00000
    758      11.8497      0.00000
    759      11.8754      0.00000
    760      11.8857      0.00000
    761      11.9187      0.00000
    762      11.9305      0.00000
    763      11.9352      0.00000
    764      11.9456      0.00000
    765      11.9542      0.00000
    766      11.9696      0.00000
    767      12.0037      0.00000
    768      12.0181      0.00000
 Fermi energy:        -0.8794362910

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7883      1.00000
      2     -23.7630      1.00000
      3     -23.7515      1.00000
      4     -23.7473      1.00000
      5     -23.6373      1.00000
      6     -23.6257      1.00000
      7     -23.6111      1.00000
      8     -23.6095      1.00000
      9     -23.3719      1.00000
     10     -23.3414      1.00000
     11     -23.3361      1.00000
     12     -23.3152      1.00000
     13     -23.3028      1.00000
     14     -23.2837      1.00000
     15     -23.2699      1.00000
     16     -23.2512      1.00000
     17     -23.0687      1.00000
     18     -23.0445      1.00000
     19     -23.0306      1.00000
     20     -23.0199      1.00000
     21     -23.0170      1.00000
     22     -23.0106      1.00000
     23     -22.9966      1.00000
     24     -22.9929      1.00000
     25     -22.9915      1.00000
     26     -22.9768      1.00000
     27     -22.9600      1.00000
     28     -22.9547      1.00000
     29     -22.6239      1.00000
     30     -22.5901      1.00000
     31     -22.5734      1.00000
     32     -22.5524      1.00000
     33     -22.4547      1.00000
     34     -22.3862      1.00000
     35     -22.3696      1.00000
     36     -22.3564      1.00000
     37     -22.3480      1.00000
     38     -22.3267      1.00000
     39     -22.3141      1.00000
     40     -22.3089      1.00000
     41     -22.2975      1.00000
     42     -22.2955      1.00000
     43     -22.2765      1.00000
     44     -22.2663      1.00000
     45     -21.8544      1.00000
     46     -21.8522      1.00000
     47     -21.8303      1.00000
     48     -21.8286      1.00000
     49     -21.8242      1.00000
     50     -21.8222      1.00000
     51     -21.8213      1.00000
     52     -21.8188      1.00000
     53     -21.8155      1.00000
     54     -21.8147      1.00000
     55     -21.8100      1.00000
     56     -21.8092      1.00000
     57     -21.8008      1.00000
     58     -21.7995      1.00000
     59     -21.7980      1.00000
     60     -21.7949      1.00000
     61     -21.7946      1.00000
     62     -21.7905      1.00000
     63     -21.7802      1.00000
     64     -21.7752      1.00000
     65     -21.7347      1.00000
     66     -21.5450      1.00000
     67     -21.5028      1.00000
     68     -21.4877      1.00000
     69     -21.4837      1.00000
     70     -21.4663      1.00000
     71     -21.4122      1.00000
     72     -21.4026      1.00000
     73     -21.3904      1.00000
     74     -21.3724      1.00000
     75     -21.3710      1.00000
     76     -21.3591      1.00000
     77     -21.3538      1.00000
     78     -21.3529      1.00000
     79     -21.3456      1.00000
     80     -21.2569      1.00000
     81     -21.2203      1.00000
     82     -21.1547      1.00000
     83     -21.1342      1.00000
     84     -21.1181      1.00000
     85     -21.0934      1.00000
     86     -21.0811      1.00000
     87     -21.0683      1.00000
     88     -21.0538      1.00000
     89     -21.0484      1.00000
     90     -21.0348      1.00000
     91     -21.0138      1.00000
     92     -21.0053      1.00000
     93     -20.9992      1.00000
     94     -20.9920      1.00000
     95     -20.9840      1.00000
     96     -20.9808      1.00000
     97     -20.9774      1.00000
     98     -20.9660      1.00000
     99     -20.9579      1.00000
    100     -20.9489      1.00000
    101     -20.9462      1.00000
    102     -20.9408      1.00000
    103     -20.9353      1.00000
    104     -20.9278      1.00000
    105     -20.9255      1.00000
    106     -20.9217      1.00000
    107     -20.9115      1.00000
    108     -20.8948      1.00000
    109     -20.8877      1.00000
    110     -20.8810      1.00000
    111     -20.8785      1.00000
    112     -20.7493      1.00000
    113     -20.7411      1.00000
    114     -20.7319      1.00000
    115     -20.7264      1.00000
    116     -20.7201      1.00000
    117     -20.7180      1.00000
    118     -20.7143      1.00000
    119     -20.7109      1.00000
    120     -20.6847      1.00000
    121     -20.5860      1.00000
    122     -20.5589      1.00000
    123     -20.5480      1.00000
    124     -20.5456      1.00000
    125     -20.5437      1.00000
    126     -20.5400      1.00000
    127     -20.5385      1.00000
    128     -20.5337      1.00000
    129     -13.7345      1.00000
    130     -13.7118      1.00000
    131     -13.7081      1.00000
    132     -13.7031      1.00000
    133     -13.7012      1.00000
    134     -13.6978      1.00000
    135     -13.6929      1.00000
    136     -13.6854      1.00000
    137     -13.6846      1.00000
    138     -13.6814      1.00000
    139     -13.6811      1.00000
    140     -13.6791      1.00000
    141     -13.6780      1.00000
    142     -13.6760      1.00000
    143     -13.6748      1.00000
    144     -13.6681      1.00000
    145     -13.6664      1.00000
    146     -13.6658      1.00000
    147     -13.6631      1.00000
    148     -13.6613      1.00000
    149     -13.6599      1.00000
    150     -13.6575      1.00000
    151     -13.6551      1.00000
    152     -13.6536      1.00000
    153     -13.6483      1.00000
    154     -13.6418      1.00000
    155     -13.6399      1.00000
    156     -13.6382      1.00000
    157     -13.6372      1.00000
    158     -13.6331      1.00000
    159     -13.6324      1.00000
    160     -13.6301      1.00000
    161     -13.6284      1.00000
    162     -13.6263      1.00000
    163     -13.6221      1.00000
    164     -13.6178      1.00000
    165     -13.6155      1.00000
    166     -13.6105      1.00000
    167     -13.6064      1.00000
    168     -13.6008      1.00000
    169     -13.5929      1.00000
    170     -13.5887      1.00000
    171     -13.5879      1.00000
    172     -13.5768      1.00000
    173     -13.5693      1.00000
    174     -13.5173      1.00000
    175     -13.4951      1.00000
    176     -13.4488      1.00000
    177     -11.7956      1.00000
    178     -11.6808      1.00000
    179     -11.6126      1.00000
    180     -11.5758      1.00000
    181     -11.1966      1.00000
    182     -11.1899      1.00000
    183     -11.0684      1.00000
    184     -11.0642      1.00000
    185     -11.0188      1.00000
    186     -10.9393      1.00000
    187     -10.9340      1.00000
    188     -10.8938      1.00000
    189     -10.8879      1.00000
    190     -10.8272      1.00000
    191     -10.7890      1.00000
    192     -10.7291      1.00000
    193     -10.3872      1.00000
    194     -10.3555      1.00000
    195     -10.3091      1.00000
    196     -10.2916      1.00000
    197     -10.2606      1.00000
    198     -10.2219      1.00000
    199     -10.1766      1.00000
    200     -10.1442      1.00000
    201     -10.0654      1.00000
    202     -10.0432      1.00000
    203     -10.0116      1.00000
    204     -10.0070      1.00000
    205      -9.4605      1.00000
    206      -9.2739      1.00000
    207      -9.1430      1.00000
    208      -9.1362      1.00000
    209      -9.1191      1.00000
    210      -9.0895      1.00000
    211      -9.0812      1.00000
    212      -9.0790      1.00000
    213      -9.0687      1.00000
    214      -9.0182      1.00000
    215      -9.0029      1.00000
    216      -8.8851      1.00000
    217      -8.8474      1.00000
    218      -8.7020      1.00000
    219      -8.6535      1.00000
    220      -8.6232      1.00000
    221      -8.4810      1.00000
    222      -8.4034      1.00000
    223      -8.3033      1.00000
    224      -8.2569      1.00000
    225      -8.2308      1.00000
    226      -8.2212      1.00000
    227      -8.2127      1.00000
    228      -8.1998      1.00000
    229      -8.1915      1.00000
    230      -8.1811      1.00000
    231      -8.1792      1.00000
    232      -8.1509      1.00000
    233      -8.1028      1.00000
    234      -8.0899      1.00000
    235      -8.0814      1.00000
    236      -8.0670      1.00000
    237      -8.0375      1.00000
    238      -8.0152      1.00000
    239      -7.9966      1.00000
    240      -7.9631      1.00000
    241      -7.9559      1.00000
    242      -7.9504      1.00000
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    244      -7.8370      1.00000
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    246      -7.7943      1.00000
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    250      -7.6938      1.00000
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    253      -7.6524      1.00000
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    255      -7.5912      1.00000
    256      -7.2066      1.00000
    257      -7.0375      1.00000
    258      -7.0283      1.00000
    259      -7.0213      1.00000
    260      -7.0092      1.00000
    261      -7.0001      1.00000
    262      -6.9913      1.00000
    263      -6.9843      1.00000
    264      -6.9699      1.00000
    265      -6.9685      1.00000
    266      -6.9501      1.00000
    267      -6.9311      1.00000
    268      -6.8790      1.00000
    269      -6.8556      1.00000
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    271      -6.8241      1.00000
    272      -6.8202      1.00000
    273      -6.8103      1.00000
    274      -6.8009      1.00000
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    289      -6.5019      1.00000
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    294      -6.4141      1.00000
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    300      -6.3277      1.00000
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    555      -2.0890      1.00000
    556      -2.0607      1.00000
    557      -2.0522      1.00000
    558      -2.0193      1.00000
    559      -2.0066      1.00000
    560      -1.9807      1.00000
    561      -1.1565      1.00000
    562       4.4064      0.00000
    563       4.9080      0.00000
    564       4.9835      0.00000
    565       5.2231      0.00000
    566       5.5094      0.00000
    567       6.7407      0.00000
    568       6.7884      0.00000
    569       6.7901      0.00000
    570       6.8214      0.00000
    571       6.8389      0.00000
    572       6.9330      0.00000
    573       7.0153      0.00000
    574       7.0234      0.00000
    575       7.1014      0.00000
    576       7.1426      0.00000
    577       7.1787      0.00000
    578       7.2299      0.00000
    579       7.5298      0.00000
    580       7.8757      0.00000
    581       8.0102      0.00000
    582       8.0292      0.00000
    583       8.0409      0.00000
    584       8.0519      0.00000
    585       8.0734      0.00000
    586       8.1086      0.00000
    587       8.1778      0.00000
    588       8.2121      0.00000
    589       8.2522      0.00000
    590       8.2715      0.00000
    591       8.3151      0.00000
    592       8.4011      0.00000
    593       8.4690      0.00000
    594       8.4767      0.00000
    595       8.5167      0.00000
    596       8.5974      0.00000
    597       8.6817      0.00000
    598       8.7005      0.00000
    599       8.7263      0.00000
    600       8.7638      0.00000
    601       8.7736      0.00000
    602       8.7998      0.00000
    603       8.8604      0.00000
    604       8.8718      0.00000
    605       8.8875      0.00000
    606       8.9051      0.00000
    607       8.9114      0.00000
    608       8.9236      0.00000
    609       8.9635      0.00000
    610       8.9836      0.00000
    611       9.0208      0.00000
    612       9.0303      0.00000
    613       9.0344      0.00000
    614       9.0479      0.00000
    615       9.0678      0.00000
    616       9.0750      0.00000
    617       9.0996      0.00000
    618       9.1221      0.00000
    619       9.1534      0.00000
    620       9.1556      0.00000
    621       9.2331      0.00000
    622       9.2385      0.00000
    623       9.2548      0.00000
    624       9.2779      0.00000
    625       9.2899      0.00000
    626       9.3245      0.00000
    627       9.3563      0.00000
    628       9.3710      0.00000
    629       9.3773      0.00000
    630       9.4004      0.00000
    631       9.4132      0.00000
    632       9.4281      0.00000
    633       9.4345      0.00000
    634       9.4553      0.00000
    635       9.4765      0.00000
    636       9.5049      0.00000
    637       9.5272      0.00000
    638       9.5344      0.00000
    639       9.5568      0.00000
    640       9.5771      0.00000
    641       9.6020      0.00000
    642       9.6063      0.00000
    643       9.6299      0.00000
    644       9.6423      0.00000
    645       9.6723      0.00000
    646       9.7553      0.00000
    647       9.7777      0.00000
    648       9.7932      0.00000
    649       9.8298      0.00000
    650       9.8536      0.00000
    651       9.8677      0.00000
    652       9.8953      0.00000
    653       9.9071      0.00000
    654       9.9193      0.00000
    655       9.9668      0.00000
    656       9.9885      0.00000
    657       9.9986      0.00000
    658      10.0212      0.00000
    659      10.0307      0.00000
    660      10.0601      0.00000
    661      10.0653      0.00000
    662      10.0715      0.00000
    663      10.0866      0.00000
    664      10.1057      0.00000
    665      10.1254      0.00000
    666      10.1578      0.00000
    667      10.1696      0.00000
    668      10.1839      0.00000
    669      10.1942      0.00000
    670      10.2246      0.00000
    671      10.2327      0.00000
    672      10.2447      0.00000
    673      10.2645      0.00000
    674      10.2748      0.00000
    675      10.2913      0.00000
    676      10.3266      0.00000
    677      10.3409      0.00000
    678      10.3524      0.00000
    679      10.3845      0.00000
    680      10.3960      0.00000
    681      10.4359      0.00000
    682      10.4518      0.00000
    683      10.4609      0.00000
    684      10.4996      0.00000
    685      10.5238      0.00000
    686      10.5755      0.00000
    687      10.5782      0.00000
    688      10.5851      0.00000
    689      10.6324      0.00000
    690      10.6362      0.00000
    691      10.6564      0.00000
    692      10.6673      0.00000
    693      10.6842      0.00000
    694      10.6869      0.00000
    695      10.7010      0.00000
    696      10.7456      0.00000
    697      10.7544      0.00000
    698      10.7761      0.00000
    699      10.8559      0.00000
    700      10.8773      0.00000
    701      10.8968      0.00000
    702      10.9030      0.00000
    703      10.9185      0.00000
    704      10.9434      0.00000
    705      10.9540      0.00000
    706      10.9612      0.00000
    707      10.9783      0.00000
    708      10.9997      0.00000
    709      11.0286      0.00000
    710      11.0552      0.00000
    711      11.0903      0.00000
    712      11.1201      0.00000
    713      11.1338      0.00000
    714      11.1396      0.00000
    715      11.1569      0.00000
    716      11.1739      0.00000
    717      11.1994      0.00000
    718      11.2260      0.00000
    719      11.2360      0.00000
    720      11.2385      0.00000
    721      11.2555      0.00000
    722      11.2852      0.00000
    723      11.3248      0.00000
    724      11.3484      0.00000
    725      11.3715      0.00000
    726      11.3788      0.00000
    727      11.3888      0.00000
    728      11.4104      0.00000
    729      11.4197      0.00000
    730      11.4430      0.00000
    731      11.4873      0.00000
    732      11.4945      0.00000
    733      11.5107      0.00000
    734      11.5159      0.00000
    735      11.5350      0.00000
    736      11.5669      0.00000
    737      11.5797      0.00000
    738      11.5834      0.00000
    739      11.6003      0.00000
    740      11.6149      0.00000
    741      11.6275      0.00000
    742      11.6425      0.00000
    743      11.6624      0.00000
    744      11.6785      0.00000
    745      11.6906      0.00000
    746      11.6942      0.00000
    747      11.6987      0.00000
    748      11.7065      0.00000
    749      11.7319      0.00000
    750      11.7345      0.00000
    751      11.7477      0.00000
    752      11.7541      0.00000
    753      11.7927      0.00000
    754      11.8080      0.00000
    755      11.8182      0.00000
    756      11.8329      0.00000
    757      11.8494      0.00000
    758      11.8532      0.00000
    759      11.8781      0.00000
    760      11.8870      0.00000
    761      11.9171      0.00000
    762      11.9314      0.00000
    763      11.9332      0.00000
    764      11.9436      0.00000
    765      11.9553      0.00000
    766      11.9670      0.00000
    767      12.0000      0.00000
    768      12.0187      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
-14.251  -0.001  -0.015 -13.505  -0.001  -0.014   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.275  -0.014  -0.003 -13.527   0.001   0.001
-13.505  -0.001  -0.014 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.527  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.251  -0.001  -0.015 -13.505  -0.001  -0.014   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.275  -0.014  -0.003 -13.527   0.001   0.001
-13.505  -0.001  -0.014 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.527  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.883   0.054  -0.152  -0.836  -0.057   0.138   0.012   0.003   0.009  -0.000   0.017  -0.005  -0.008
  0.054   2.749  -0.021  -0.057  -0.719   0.017  -0.049  -0.009  -0.005   0.029  -0.019   0.000  -0.011
 -0.152  -0.021   2.624   0.138   0.017  -0.600   0.024   0.005  -0.011  -0.005  -0.010  -0.026   0.008
 -0.836  -0.057   0.138   0.792   0.060  -0.122  -0.021   0.001  -0.008  -0.001  -0.016   0.004   0.005
 -0.057  -0.719   0.017   0.060   0.694  -0.013   0.073  -0.002   0.004  -0.026   0.016   0.000   0.009
  0.138   0.017  -0.600  -0.122  -0.013   0.581  -0.036   0.001   0.010   0.004   0.008   0.022  -0.006
  0.012  -0.049   0.024  -0.021   0.073  -0.036   0.183  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.003  -0.009   0.005   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.011  -0.008   0.004   0.010  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
 -0.000   0.029  -0.005  -0.001  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.017  -0.019  -0.010  -0.016   0.016   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.026   0.004   0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.008  -0.011   0.008   0.005   0.009  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.002  -0.001   0.000   0.002   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.011
    3        0.023   5.956   0.027   6.006
    4        0.024   5.959   0.028   6.012
    5        0.023   5.956   0.027   6.007
    6        0.024   5.957   0.027   6.008
    7        0.024   5.959   0.028   6.011
    8        0.024   5.957   0.027   6.008
    9        0.023   5.956   0.027   6.007
   10        0.024   5.957   0.027   6.008
   11        0.024   5.957   0.027   6.008
   12        0.024   5.958   0.028   6.010
   13        0.023   5.956   0.027   6.006
   14        0.026   5.962   0.030   6.018
   15        0.024   5.958   0.027   6.009
   16        0.023   5.957   0.027   6.007
   17        0.410   0.480   0.000   0.890
   18        0.408   0.475   0.000   0.883
   19        0.408   0.476   0.000   0.884
   20        0.410   0.478   0.000   0.888
   21        0.408   0.476   0.000   0.884
   22        0.408   0.476   0.000   0.884
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.476   0.000   0.885
   26        0.410   0.478   0.000   0.888
   27        0.409   0.478   0.000   0.887
   28        0.408   0.476   0.000   0.884
   29        0.408   0.476   0.000   0.884
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.879
   32        0.670   1.045   0.000   1.714
   33        0.669   1.043   0.000   1.711
   34        0.670   1.045   0.000   1.715
   35        0.667   1.038   0.000   1.706
   36        0.669   1.043   0.000   1.711
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.714
   39        0.670   1.045   0.000   1.715
   40        0.670   1.049   0.000   1.719
   41        0.669   1.043   0.000   1.713
   42        0.669   1.043   0.000   1.712
   43        0.670   1.045   0.000   1.714
   44        0.673   1.051   0.000   1.725
   45        0.669   1.044   0.000   1.713
   46        0.669   1.043   0.000   1.713
   47        0.669   1.043   0.000   1.712
   48        0.673   1.050   0.000   1.722
   49        0.674   1.049   0.000   1.723
   50        0.671   1.044   0.000   1.715
   51        0.670   1.041   0.000   1.711
   52        0.670   1.044   0.000   1.714
   53        0.673   1.050   0.000   1.723
   54        0.671   1.045   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.046   0.000   1.717
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.670   1.044   0.000   1.714
   61        0.670   1.044   0.000   1.714
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.716
   64        0.675   1.049   0.000   1.724
   65        0.673   1.046   0.000   1.719
   66        0.672   1.042   0.000   1.714
   67        0.671   1.041   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.671   1.041   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.043   0.000   1.714
   73        0.672   1.043   0.000   1.715
   74        0.674   1.048   0.000   1.723
   75        0.672   1.042   0.000   1.713
   76        0.672   1.042   0.000   1.714
   77        0.672   1.042   0.000   1.714
   78        0.672   1.043   0.000   1.716
   79        0.672   1.042   0.000   1.714
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.250
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.555   3.648   0.000   5.204
   85        1.551   3.700   0.000   5.251
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.251
   89        1.551   3.700   0.000   5.251
   90        1.550   3.700   0.000   5.250
   91        1.550   3.698   0.000   5.248
   92        1.550   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.252
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.291
   97        1.552   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.551   3.732   0.000   5.282
  100        1.551   3.733   0.000   5.284
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.286
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.286
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.708   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.552   3.705   0.000   5.256
  115        1.551   3.705   0.000   5.257
  116        1.551   3.705   0.000   5.256
  117        1.552   3.707   0.000   5.259
  118        1.552   3.707   0.000   5.258
  119        1.552   3.705   0.000   5.257
  120        1.552   3.707   0.000   5.258
  121        1.551   3.704   0.000   5.256
  122        1.552   3.706   0.000   5.258
  123        1.552   3.708   0.000   5.260
  124        1.552   3.705   0.000   5.256
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.255
  127        1.552   3.706   0.000   5.257
  128        1.551   3.755   0.000   5.306
  129        1.549   3.749   0.000   5.298
  130        1.550   3.753   0.000   5.303
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.753   0.000   5.303
  134        1.550   3.751   0.000   5.301
  135        1.550   3.753   0.000   5.303
  136        1.550   3.752   0.000   5.302
  137        1.550   3.754   0.000   5.304
  138        1.551   3.760   0.000   5.311
  139        1.550   3.751   0.000   5.301
  140        1.550   3.752   0.000   5.302
  141        1.550   3.752   0.000   5.302
  142        1.550   3.755   0.000   5.305
  143        1.550   3.754   0.000   5.304
  144        1.558   3.634   0.000   5.192
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.243
  148        1.553   3.691   0.000   5.243
  149        1.553   3.691   0.000   5.244
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.553   3.692   0.000   5.246
  155        1.553   3.691   0.000   5.244
  156        1.553   3.690   0.000   5.243
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.732   0.000   5.287
  162        1.555   3.733   0.000   5.288
  163        1.554   3.731   0.000   5.285
  164        1.555   3.732   0.000   5.287
  165        1.555   3.734   0.000   5.288
  166        1.555   3.734   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.288
  169        1.555   3.733   0.000   5.287
  170        1.555   3.733   0.000   5.287
  171        1.555   3.734   0.000   5.289
  172        1.555   3.732   0.000   5.287
  173        1.555   3.734   0.000   5.288
  174        1.555   3.733   0.000   5.288
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.553   3.699   0.000   5.252
  178        1.558   3.636   0.000   5.194
  179        1.554   3.699   0.000   5.252
  180        1.553   3.699   0.000   5.252
  181        1.553   3.699   0.000   5.252
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.253
  185        1.554   3.702   0.000   5.256
  186        1.553   3.698   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.699   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.253
  191        1.554   3.699   0.000   5.252
  192        1.554   3.741   0.000   5.295
  193        1.554   3.741   0.000   5.294
  194        1.554   3.739   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.554   3.741   0.000   5.295
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.742   0.000   5.296
  200        1.554   3.742   0.000   5.296
  201        1.554   3.742   0.000   5.296
  202        1.554   3.741   0.000   5.294
  203        1.554   3.741   0.000   5.295
  204        1.554   3.741   0.000   5.295
  205        1.555   3.747   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.741   0.000   5.295
  208        0.451   0.683   5.971   7.105
--------------------------------------------------
tot        237.883 629.165   6.410 873.458



 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  -0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000   0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.003   0.005   0.000   0.007
   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   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.003   0.000   0.005
   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   0.007
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84        0.007   0.062   0.000   0.070
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.003
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.006   0.033   0.000   0.038
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.029   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000   0.000
  154        0.000   0.002   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   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.003   0.002   0.000   0.006
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.008   0.046   2.651   2.706
--------------------------------------------------
tot          0.039   0.193   2.650   2.883

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    153.7750: real time    154.4581
    FORNL :  cpu time      0.6413: real time      0.6439
    STRESS:  cpu time      2.0788: real time      2.0883
    FORCOR:  cpu time      0.0317: real time      0.0318
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2299.90647  2299.90647  2299.90647
  Ewald  -14317.72110-13272.34738-14497.79157   356.56153  -308.96792   967.58497
  Hartree  8837.57556  9818.17481  8728.89181   230.32123  -206.47116   751.75919
  E(xc)   -3237.42959 -3233.85309 -3236.91776    -1.05435     0.19116     0.03914
  Local  -10580.68572-12581.23478-10276.97044  -589.05397   517.40299 -1715.53907
  n-local  -222.40737  -280.16694  -247.36525    13.54722    -0.86952    -0.99748
  augment   747.40533   752.33428   751.04352    -2.17218     0.33859    -0.57422
  Kinetic 19502.51282 19513.08638 19521.69986    -1.20299    13.55619    -2.24905
  Fock    -3108.49256 -3102.70699 -3108.46728    -1.11263    -1.14121     0.30328
  -------------------------------------------------------------------------------------
  Total     -79.33615   -86.80724   -65.97062     5.83386    14.03912     0.32676
  in kB     -41.94032   -45.88984   -34.87476     3.08402     7.42165     0.17274
  external pressure =      -40.90 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
 -----------------------------------------------------------------------------------------------
   0.365E+01 -.209E+02 0.335E+02   -.393E+01 0.207E+02 -.330E+02   0.217E+00 0.138E+00 -.391E+00
   -.790E+00 -.101E+02 0.232E+02   0.471E+00 0.970E+01 -.228E+02   0.247E+00 0.270E+00 -.319E+00
   -.761E+01 0.215E+02 0.402E+02   0.738E+01 -.217E+02 -.396E+02   0.168E+00 0.158E+00 -.482E+00
   0.227E+01 -.936E+01 0.345E+02   -.252E+01 0.901E+01 -.340E+02   0.194E+00 0.261E+00 -.417E+00
   0.317E+01 -.969E+01 0.354E+02   -.343E+01 0.940E+01 -.348E+02   0.195E+00 0.215E+00 -.438E+00
   0.551E+01 -.542E+01 0.289E+02   -.578E+01 0.511E+01 -.284E+02   0.203E+00 0.228E+00 -.400E+00
   0.272E+01 -.347E+01 0.347E+02   -.309E+01 0.319E+01 -.341E+02   0.287E+00 0.213E+00 -.433E+00
   0.471E+01 -.698E+01 0.328E+02   -.501E+01 0.668E+01 -.322E+02   0.232E+00 0.222E+00 -.420E+00
   0.919E+00 0.281E+01 -.318E+02   -.677E+00 -.249E+01 0.312E+02   -.183E+00 -.236E+00 0.462E+00
   0.157E+01 0.786E+01 -.332E+02   -.131E+01 -.758E+01 0.326E+02   -.208E+00 -.206E+00 0.409E+00
   -.264E+01 0.119E+02 -.313E+02   0.290E+01 -.117E+02 0.308E+02   -.197E+00 -.196E+00 0.448E+00
   -.226E+01 0.788E+01 -.306E+02   0.256E+01 -.757E+01 0.300E+02   -.230E+00 -.234E+00 0.420E+00
   -.650E+01 0.780E+00 -.290E+02   0.680E+01 -.496E+00 0.285E+02   -.233E+00 -.213E+00 0.411E+00
   -.170E+02 0.154E+02 -.696E+02   0.171E+02 -.150E+02 0.687E+02   -.358E-01 -.306E+00 0.744E+00
   -.160E+01 0.115E+02 -.332E+02   0.192E+01 -.112E+02 0.326E+02   -.242E+00 -.260E+00 0.434E+00
   -.442E+01 0.420E+01 -.317E+02   0.468E+01 -.390E+01 0.311E+02   -.198E+00 -.230E+00 0.405E+00
   -.166E+02 -.460E+01 -.665E+01   0.155E+02 0.429E+01 0.575E+01   0.109E+01 0.353E+00 0.933E+00
   -.140E+02 -.794E+01 -.583E+01   0.131E+02 0.718E+01 0.497E+01   0.956E+00 0.828E+00 0.891E+00
   -.136E+02 -.763E+01 -.551E+01   0.128E+02 0.680E+01 0.476E+01   0.858E+00 0.916E+00 0.763E+00
   -.114E+02 -.895E+01 -.382E+01   0.110E+02 0.814E+01 0.322E+01   0.430E+00 0.919E+00 0.625E+00
   -.127E+02 -.754E+01 -.703E+01   0.119E+02 0.685E+01 0.614E+01   0.885E+00 0.783E+00 0.934E+00
   -.135E+02 -.660E+01 -.488E+01   0.127E+02 0.585E+01 0.407E+01   0.895E+00 0.835E+00 0.843E+00
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   -.724E+01 -.103E+02 0.148E+03   0.120E+02 0.112E+02 -.173E+03   -.384E+01 -.706E+00 0.198E+02
   -.112E+02 -.491E+01 0.153E+03   0.164E+02 0.563E+01 -.178E+03   -.419E+01 -.579E+00 0.197E+02
   -.114E+02 -.964E+01 0.155E+03   0.166E+02 0.103E+02 -.180E+03   -.421E+01 -.517E+00 0.199E+02
   -.255E+02 -.213E+02 0.156E+03   0.300E+02 0.221E+02 -.181E+03   -.366E+01 -.614E+00 0.199E+02
   -.972E+01 -.103E+02 0.150E+03   0.143E+02 0.111E+02 -.174E+03   -.375E+01 -.641E+00 0.197E+02
   -.100E+02 -.792E+01 0.152E+03   0.149E+02 0.865E+01 -.176E+03   -.398E+01 -.596E+00 0.196E+02
   -.123E+02 -.105E+02 0.152E+03   0.175E+02 0.111E+02 -.176E+03   -.416E+01 -.515E+00 0.197E+02
   -.110E+03 0.421E+02 -.445E+01   0.130E+03 -.485E+02 0.802E+01   -.162E+02 0.519E+01 -.288E+01
   -.111E+03 0.421E+02 -.745E+01   0.131E+03 -.484E+02 0.110E+02   -.162E+02 0.513E+01 -.283E+01
   -.675E+02 0.129E+03 0.486E+02   0.889E+02 -.135E+03 -.455E+02   -.175E+02 0.518E+01 -.262E+01
   -.114E+03 0.461E+02 -.451E+01   0.134E+03 -.527E+02 0.805E+01   -.162E+02 0.544E+01 -.286E+01
   -.113E+03 0.435E+02 -.263E+01   0.133E+03 -.498E+02 0.596E+01   -.162E+02 0.511E+01 -.269E+01
   -.112E+03 0.455E+02 -.673E+01   0.132E+03 -.519E+02 0.102E+02   -.162E+02 0.523E+01 -.284E+01
   -.113E+03 0.477E+02 -.293E+01   0.134E+03 -.545E+02 0.637E+01   -.167E+02 0.552E+01 -.279E+01
   -.110E+03 0.448E+02 -.504E+01   0.130E+03 -.513E+02 0.847E+01   -.163E+02 0.529E+01 -.277E+01
   0.119E+03 -.497E+02 0.197E+02   -.140E+03 0.559E+02 -.233E+02   0.164E+02 -.510E+01 0.292E+01
   0.113E+03 -.371E+02 0.263E+01   -.133E+03 0.431E+02 -.583E+01   0.163E+02 -.494E+01 0.259E+01
   0.111E+03 -.428E+02 0.419E+01   -.131E+03 0.492E+02 -.753E+01   0.162E+02 -.522E+01 0.271E+01
   0.111E+03 -.455E+02 0.465E+01   -.131E+03 0.517E+02 -.823E+01   0.162E+02 -.512E+01 0.288E+01
   0.110E+03 -.471E+02 0.772E+01   -.130E+03 0.535E+02 -.113E+02   0.162E+02 -.517E+01 0.286E+01
   0.109E+03 -.421E+02 -.327E+00   -.129E+03 0.488E+02 -.352E+01   0.160E+02 -.542E+01 0.312E+01
   0.112E+03 -.430E+02 0.386E+01   -.132E+03 0.492E+02 -.718E+01   0.163E+02 -.512E+01 0.269E+01
   0.111E+03 -.487E+02 0.402E+01   -.131E+03 0.551E+02 -.766E+01   0.162E+02 -.527E+01 0.294E+01
   -.714E+02 -.583E+02 0.764E+02   0.852E+02 0.649E+02 -.899E+02   -.112E+02 -.538E+01 0.109E+02
   -.752E+02 -.489E+02 0.744E+02   0.888E+02 0.553E+02 -.879E+02   -.111E+02 -.522E+01 0.109E+02
   -.758E+02 -.339E+02 0.760E+02   0.897E+02 0.408E+02 -.895E+02   -.112E+02 -.559E+01 0.109E+02
   -.779E+02 -.478E+02 0.829E+02   0.915E+02 0.543E+02 -.964E+02   -.110E+02 -.532E+01 0.110E+02
   -.778E+02 -.543E+02 0.759E+02   0.911E+02 0.609E+02 -.891E+02   -.108E+02 -.535E+01 0.107E+02
   -.762E+02 -.469E+02 0.770E+02   0.898E+02 0.534E+02 -.906E+02   -.110E+02 -.526E+01 0.111E+02
   -.736E+02 -.449E+02 0.754E+02   0.871E+02 0.515E+02 -.885E+02   -.110E+02 -.535E+01 0.107E+02
   -.748E+02 -.496E+02 0.785E+02   0.884E+02 0.564E+02 -.918E+02   -.110E+02 -.557E+01 0.108E+02
   0.783E+02 0.446E+02 -.760E+02   -.920E+02 -.510E+02 0.894E+02   0.112E+02 0.514E+01 -.109E+02
   0.893E+02 0.455E+02 -.774E+02   -.103E+03 -.518E+02 0.898E+02   0.109E+02 0.512E+01 -.101E+02
   0.754E+02 0.523E+02 -.763E+02   -.891E+02 -.589E+02 0.898E+02   0.111E+02 0.538E+01 -.109E+02
   0.749E+02 0.511E+02 -.766E+02   -.885E+02 -.580E+02 0.900E+02   0.110E+02 0.558E+01 -.109E+02
   0.751E+02 0.463E+02 -.777E+02   -.887E+02 -.530E+02 0.911E+02   0.110E+02 0.539E+01 -.109E+02
   0.612E+02 0.455E+02 -.821E+02   -.753E+02 -.521E+02 0.951E+02   0.114E+02 0.531E+01 -.106E+02
   0.756E+02 0.501E+02 -.770E+02   -.892E+02 -.565E+02 0.905E+02   0.111E+02 0.525E+01 -.109E+02
   0.765E+02 0.484E+02 -.773E+02   -.901E+02 -.552E+02 0.908E+02   0.110E+02 0.548E+01 -.110E+02
   -.340E+02 -.360E+02 -.213E+02   0.338E+02 0.345E+02 0.203E+02   0.386E+00 0.145E+01 0.105E+01
 -----------------------------------------------------------------------------------------------
   0.847E+00 -.229E+01 0.176E+01   -.114E-12 0.490E-12 -.341E-12   -.566E+00 0.197E+01 -.147E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59284      2.65129      4.98410         0.001172     -0.008118      0.003581
      1.59788     -1.02402     11.89367        -0.004004     -0.014713      0.000022
      1.81338     10.18688      4.99792        -0.010827     -0.024658      0.005972
     -0.18522      6.48998     11.87989        -0.002475     -0.014157      0.003236
     10.91894      2.63047      4.99992        -0.003739     -0.011497      0.004062
      8.93320     -1.02145     11.87123        -0.004037     -0.015125      0.009768
      9.10284     10.12716      5.01116        -0.000402     -0.008676      0.005393
      7.12727      6.49921     11.85546        -0.005105     -0.013595      0.008103
     -0.05676      1.24490      1.87260         0.003933      0.013738     -0.008418
     -2.02439     -2.42470      8.77060         0.002872      0.013556     -0.008270
     -1.86196      8.74327      1.87428         0.001359      0.014939     -0.003993
     -3.83405      5.10851      8.75869         0.003651      0.012996     -0.006236
      7.27750      1.22667      1.89955         0.002725      0.011943     -0.006433
      5.30734     -2.38751      8.72253         0.003416      0.014611      0.003535
      5.47535      8.76023      1.87395         0.004111      0.010164     -0.007349
      3.47944      5.10256      8.76547         0.002095      0.011780     -0.006767
      1.86124     -5.26603     12.34535        -0.007285     -0.001953      0.002925
      2.04044      5.95355      5.46010         0.000731     -0.020636     -0.002950
      0.05693      2.29996     12.32776        -0.027011     -0.009055     -0.008551
     11.19476     -1.59428      5.44967        -0.000038      0.013813      0.001231
      9.18071     -5.23575     12.33306        -0.004995      0.005682      0.003377
      9.36701      5.94229      5.45502         0.001055      0.000075     -0.010393
      7.37972      2.28014     12.33548        -0.022787      0.000253     -0.005329
     -0.30323      5.45361      1.42169         0.013803     -0.010415     -0.008149
     -2.28144      1.81577      8.30435         0.002885      0.004681      0.017834
     -2.12340     12.95310      1.39490        -0.012227      0.014460      0.007198
     -4.09878      9.29554      8.30618        -0.001921     -0.002892      0.002106
      7.01549      5.44547      1.43163         0.023623      0.006793      0.003729
      5.03873      1.78622      8.30765         0.000212     -0.007455      0.001528
      5.22728     12.95534      1.41934         0.004047      0.004279     -0.004574
      3.22720      9.33907      8.29940         0.001211      0.005034      0.006156
      3.82939      5.39013      1.16404        -0.026258     -0.000932      0.016463
      1.84283      1.74444      8.05464        -0.004256      0.001784      0.024139
      2.02987     12.89492      1.15492        -0.002042     -0.019552      0.012814
      0.02927      9.29395      8.04343         0.011669     -0.003932     -0.001491
     11.15562      5.38395      1.16871         0.010160      0.002623      0.002152
      9.19008      1.73791      8.06252         0.019437      0.001755      0.005896
      9.34683     12.90712      1.15524         0.013495      0.011346     -0.010169
      7.36529      9.23763      8.06069         0.001918      0.005309      0.003532
     -0.28278     -1.50111      5.71463        -0.013325      0.004148      0.004574
     -2.27882     -5.16656     12.57312         0.000556      0.005225     -0.007803
     -2.09300      6.01424      5.70843         0.001277     -0.008646     -0.024127
     -4.08140      2.33971     12.58521         0.019583     -0.017535     -0.013817
      7.11506     -1.51799      5.71879         0.040023      0.030031      0.011256
      5.04665     -5.17970     12.59785         0.019485      0.003571     -0.006271
      5.22832      5.99468      5.72072         0.001957      0.001488     -0.008071
      3.24517      2.35122     12.58496        -0.010852     -0.018737     -0.001148
      3.77337      2.41104      1.04942        -0.010963      0.004825      0.003755
      1.75213     -1.26021      8.01870        -0.015450     -0.000124      0.006494
      1.97400      9.92126      1.05851         0.042586     -0.002687     -0.026852
     -0.01178      6.30188      7.94281         0.007683     -0.006450      0.004702
     11.10727      2.39867      1.06803         0.004132      0.012080      0.003456
      9.18886     -1.24844      7.95913        -0.001963      0.002369     -0.009783
      9.30065      9.92252      1.06123        -0.016597      0.002948     -0.014580
      7.32066      6.25897      7.94742         0.008974      0.006576     -0.013953
     -0.23869      1.48181      5.81923        -0.007348     -0.014482     -0.022307
     -2.22460     -2.18401     12.68699        -0.022063      0.009165      0.001524
     -2.05027      8.99722      5.81208        -0.007494     -0.008569      0.004391
     -4.02838      5.31528     12.68361        -0.015683     -0.006024     -0.002571
      7.09500      1.46132      5.82854         0.007119     -0.010999     -0.014701
      5.09389     -2.19364     12.70067         0.022088      0.002029     -0.004162
      5.28007      8.98227      5.81969        -0.011982     -0.008944      0.015595
      3.29167      5.33341     12.67936         0.009183      0.000673      0.007519
      3.62802     -0.21064      2.67287        -0.014300     -0.003321      0.030951
      1.61406     -3.86533      9.63955        -0.011609      0.009002     -0.009316
      1.83821      7.31394      2.72664        -0.010094     -0.007631     -0.019830
     -0.13999      3.68535      9.60410         0.015736     -0.003395      0.019610
     10.96333     -0.21332      2.72762         0.006230      0.008032      0.003075
      8.99069     -3.85934      9.61430        -0.004123     -0.005551      0.006901
      9.16111      7.31052      2.72743         0.018591     -0.007201      0.005146
      7.18031      3.64708      9.61380         0.006145     -0.005283      0.013506
     -0.09873      4.09060      4.15153        -0.001706      0.006155     -0.015383
     -2.08199      0.42943     11.02485         0.030460     -0.014468      0.020102
     -1.94059     11.59376      4.12375         0.039855      0.029239      0.005498
     -3.88740      7.92884     11.02791        -0.009850      0.009489     -0.007897
      7.22217      4.07431      4.15905         0.011815      0.020719      0.006662
      5.23650      0.41682     11.03482        -0.018749      0.006692      0.025068
      5.47821     11.58203      4.13969        -0.025030      0.022882      0.010763
      3.43706      7.94749     11.02127         0.001689     -0.027088     -0.001171
     -1.79512     -1.95926      5.83155        -0.002170      0.009727      0.015712
     -3.79975     -5.60884     12.70595        -0.007480     -0.004758     -0.002278
     -3.61537      5.57423      5.83722         0.010223     -0.000824      0.002940
     -5.60423      1.90410     12.71734         0.009121     -0.005179     -0.000317
      5.61244     -1.98809      5.89634        -0.017937      0.004673      0.020766
      3.52887     -5.63403     12.73104        -0.015813     -0.007121      0.003518
      3.70350      5.56315      5.85228         0.006783      0.003492     -0.002364
      1.72017      1.92022     12.71680         0.042819     -0.000798     -0.001656
      5.35194      5.82841      1.04007         0.002411      0.005492     -0.003976
      3.37144      2.15787      7.92260         0.013351      0.006154     -0.008897
      3.55618     13.32141      1.04078        -0.001479      0.001995     -0.013192
      1.55712      9.72219      7.92566        -0.013110      0.001653     -0.003188
     12.67874      5.82368      1.03911        -0.017535      0.004588     -0.003794
     10.70426      2.20207      7.92172         0.002597      0.003320      0.004074
     10.86808     13.34519      1.00923        -0.016607      0.000669      0.003702
      8.88786      9.66854      7.91810        -0.005358      0.000782      0.000010
      3.87754      1.35135      2.26475         0.003546      0.009702     -0.013209
      1.78581     -2.27881      9.27158         0.014744     -0.016855      0.001488
      2.10273      8.86909      2.28176        -0.004551      0.002302     -0.002289
      0.10960      5.24820      9.16998         0.010901     -0.001868     -0.008807
     11.22345      1.34758      2.29549        -0.002888     -0.002422      0.001312
      9.28882     -2.30575      9.18134         0.009481      0.005335      0.004032
      9.41589      8.86901      2.28572         0.002485     -0.008357      0.010159
      7.44769      5.20143      9.16654         0.004740     -0.002334     -0.002930
     -0.35856      2.53368      4.59450        -0.003250     -0.001890      0.002231
     -2.33630     -1.13076     11.46162        -0.001463     -0.000183      0.000767
     -2.19450     10.04303      4.58138        -0.009088     -0.008526      0.003521
     -4.16022      6.37379     11.46659        -0.004646      0.002932     -0.002936
      6.97207      2.51759      4.60621         0.000625      0.000212      0.005231
      4.97260     -1.13911     11.47770         0.002575      0.000555      0.000142
      5.18874     10.03126      4.58827        -0.011382      0.009975     -0.005116
      3.17465      6.38493     11.45230        -0.003351      0.019970     -0.009952
      5.03233      2.31514      0.10220         0.012789      0.001506     -0.025488
      3.06016     -1.43195      7.14631         0.032449     -0.005397      0.001589
      3.22404      9.85581      0.09095        -0.040365      0.007227      0.023834
      1.23963      6.22133      6.97905        -0.011832      0.002868     -0.002056
     12.35827      2.31517      0.10371         0.002375      0.000220     -0.008376
     10.43450     -1.34063      6.99102        -0.001282      0.010741      0.000963
     10.55269      9.83747      0.10047         0.009085      0.001491     -0.015161
      8.56884      6.19292      6.97831        -0.019234      0.005320      0.009332
     -1.49132      1.55708      6.77934         0.001629      0.000849      0.012628
     -3.47344     -2.10134     13.65518         0.019425     -0.004391     -0.002540
     -3.29685      9.06478      6.78192         0.003132     -0.006738      0.008305
     -5.28137      5.37938     13.64475         0.015227     -0.000696     -0.000758
      5.83754      1.52631      6.78538         0.001657     -0.002848      0.007656
      3.84811     -2.11183     13.67001        -0.002683     -0.008773      0.010921
      4.01966      9.07859      6.77125         0.008663     -0.007062      0.004560
      2.04080      5.41187     13.64342        -0.002459     -0.001934      0.009701
      4.85132     -1.08678      2.07512         0.004008      0.002317     -0.029997
      2.84539     -4.69225      8.97011        -0.002757     -0.012604      0.009529
      3.04869      6.42920      2.10130         0.003162     -0.001372      0.003317
      1.08070      2.80988      8.98170         0.000240     -0.011307     -0.004169
     12.18038     -1.08788      2.10163         0.005746     -0.013458     -0.010845
     10.19954     -4.76018      9.00898        -0.003044     -0.003484     -0.001237
     10.37648      6.42809      2.10449        -0.014590      0.011150      0.009539
      8.39916      2.75837      9.01110        -0.011975      0.008215      0.013155
     -1.31470      4.97405      4.76757        -0.006676      0.013672      0.014110
     -3.30426      1.29543     11.65048        -0.024551      0.018898      0.011623
      0.49476     -2.52909      4.76580        -0.044375     -0.008640     -0.023353
     -5.09686      8.82616     11.64093         0.012516     -0.010173     -0.005765
      6.00238      4.95001      4.78153         0.000143      0.010967      0.001100
      4.02143      1.30359     11.65204         0.018869     -0.009496     -0.009048
      4.29325     12.49872      4.76039        -0.014487     -0.001421      0.005477
      2.22572      8.82356     11.65370        -0.004805      0.003580      0.005115
      3.73770     -0.23527      4.26731         0.033817     -0.004756     -0.002218
      1.73073     -3.94966     11.22350         0.003681     -0.006652      0.007852
      1.93333      7.26422      4.31758        -0.001060      0.004952      0.003150
     -0.05186      3.62278     11.19611         0.002370     -0.001556     -0.005786
     11.05090     -0.27483      4.31915        -0.000514      0.001754      0.003325
      9.05994     -3.91177     11.20696         0.002188     -0.006648      0.004537
      9.25296      7.26006      4.31957         0.004149      0.002882     -0.003130
      7.25848      3.60200     11.20594         0.003802     -0.007583      0.004438
     -0.18305      4.13756      2.55902        -0.004607     -0.000533      0.001339
     -2.16703      0.49376      9.43437        -0.008464      0.000689     -0.022974
     -2.03393     11.63897      2.53517        -0.020836     -0.009721     -0.004047
     -3.97274      7.97399      9.43530        -0.000951     -0.003177      0.008792
      7.12574      4.12712      2.56760        -0.002496     -0.001294     -0.002353
      5.15214      0.47021      9.44359         0.002309      0.002677     -0.012310
      5.37870     11.63284      2.54765        -0.015087      0.000537      0.008022
      3.34511      8.01611      9.43049        -0.005880     -0.000145      0.001061
      3.67919      3.87925      1.72569         0.003681     -0.004886     -0.000913
      1.66629      0.23965      8.62690         0.010573     -0.007411     -0.009578
      1.86758     11.39131      1.73225        -0.002186      0.001508     -0.003855
     -0.12403      7.77917      8.60191         0.003370     -0.005261     -0.003400
     11.00923      3.87310      1.73407        -0.000156     -0.005190     -0.000921
      9.08408      0.22414      8.62592         0.008329     -0.005351      0.012055
      9.20184     11.39794      1.72178        -0.000041      0.006564      0.004231
      7.21397      7.72717      8.62443        -0.000120     -0.006796      0.000413
     -0.13277      0.00905      5.15235        -0.008023     -0.001358      0.004177
     -2.13121     -3.65439     12.01202        -0.001045     -0.011064      0.000529
     -1.94009      7.52489      5.14459        -0.000283      0.000973      0.003296
     -3.92354      3.84558     12.01259        -0.006923     -0.006738     -0.008726
      7.22055     -0.00402      5.15119         0.004975     -0.018667      0.012536
      5.18754     -3.66833     12.03711        -0.004515      0.006557      0.000995
      5.37858      7.50586      5.15989        -0.004596     -0.002852      0.000098
      3.39850      3.85931     12.01551        -0.001091      0.011336     -0.002267
      1.30510      4.55337      4.73541         0.009445      0.003037      0.000093
     -0.67921      0.89960     11.60633        -0.009740      0.001152     -0.003898
     -0.51880     12.04207      4.68841        -0.034603      0.019129     -0.003552
     -2.47960      8.37519     11.61604         0.005804      0.000139      0.004422
      8.62885      4.54356      4.73205        -0.008668     -0.003201     -0.009103
      6.64234      0.87964     11.61441         0.011635      0.005734     -0.000451
      6.88983     12.02694      4.72051        -0.017932     -0.005291     -0.006986
      4.84396      8.40398     11.60326         0.000040     -0.000016      0.000651
      2.22302     -0.68114      2.10374         0.024013      0.001084      0.036484
      0.21881     -4.34850      9.05409         0.001399      0.003926      0.009856
      0.43020      6.85232      2.14921         0.022632      0.020789      0.016425
     -1.54219      3.21624      9.02328        -0.017765     -0.014178     -0.011154
      9.55974     -0.67849      2.14442        -0.013781      0.001244     -0.004026
      7.58521     -4.30462      9.01891         0.006729      0.004653      0.005519
      7.75404      6.84406      2.15537        -0.009995     -0.000518     -0.001397
      5.77690      3.18610      9.02766         0.000627      0.001156      0.001296
      1.15738      1.77716      6.58462         0.017885      0.004081     -0.004815
     -0.82683     -1.88817     13.45219         0.004754     -0.005038     -0.007760
     -0.65442      9.31655      6.56980         0.004817      0.000803     -0.001072
     -2.62971      5.61684     13.44488         0.015050     -0.006009     -0.006765
      8.48653      1.76416      6.60138        -0.001825      0.004379     -0.008208
      6.49518     -1.89493     13.45951        -0.010271     -0.006730     -0.014296
      6.67092      9.27297      6.59564         0.001151      0.003453      0.001186
      4.68353      5.63800     13.44769         0.001309     -0.007159      0.006347
      2.37775      2.11712      0.28391        -0.003362      0.001903      0.000464
      0.38926     -1.53636      7.18943         0.028957     -0.008329     -0.020499
      0.57736      9.61752      0.29617        -0.006848      0.007227      0.008904
     -1.40485      5.98722      7.17691         0.001643      0.001153      0.009906
      9.71034      2.09646      0.30625        -0.006030      0.001622     -0.003943
      7.80701     -1.53865      7.18205        -0.009281      0.006903     -0.014411
      7.90290      9.62676      0.29608         0.003619      0.003916      0.006382
      5.92203      5.95924      7.18679        -0.004023      0.004209      0.000806
      3.84569     -1.56505      5.49207        -0.022208     -0.004110     -0.045620
 -----------------------------------------------------------------------------------
    total drift:                                0.077307     -0.042904      0.008194


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.83387670 eV

  energy  without entropy=    -2156.83387670  energy(sigma->0) =    -2156.83387670

 d Force = 0.1483121E-02[ 0.898E-04, 0.288E-02]  d Energy = 0.1475941E-02 0.718E-05
 d Force = 0.4349063E+01[ 0.435E+01, 0.435E+01]  d Ewald  = 0.4349065E+01-0.160E-05


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


    POTLOK:  cpu time      1.5801: real time      1.5853


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.001476  1 .order   -0.001483   -0.002876   -0.000090
  (g-gl).g = 0.324E-02      g.g   = 0.327E-02  gl.gl    = 0.798E-02
 g(Force)  = 0.327E-02   g(Stress)= 0.000E+00 ortho     = 0.274E-04
 gamma     =   0.40620
 trial     =   0.87653
 opt step  =   0.90522  (harmonic =   0.90476) maximal distance =0.00256489
 next E    = -2156.833878   (d E  =  -0.00148)


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


    WAVPRE:  cpu time      0.0200: real time      0.0407
    FEWALD:  cpu time      0.0108: real time      0.0108
    ORTHCH:  cpu time      0.6738: real time      0.6765
    POTLOK:  cpu time      1.5760: real time      1.5813
    EDDIAG:  cpu time     82.4337: real time     82.7982
    CHARGE:  cpu time      0.2208: real time      0.2218
 writing wavefunctions
     LOOP+:  cpu time   2239.2953: real time   2257.8003


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




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


    POTLOK:  cpu time      0.0560: real time      0.0563
    SETDIJ:  cpu time      1.5220: real time      1.5282
    TRIAL :  cpu time     88.8620: real time     89.2837
    CORREC:  cpu time     84.0758: real time     84.5033
    CHARGE:  cpu time      0.2203: real time      0.2214
    --------------------------------------------
      LOOP:  cpu time    174.7517: real time    175.6087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7974987E-04  (-0.6907764E-04)
 number of electron    1125.0000046 magnetization       2.9999999
 augmentation part      144.4741466 magnetization       2.2136443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42087.34035778
  -Hartree energ DENC   =    -27384.57731876
  -exchange      EXHF   =      4799.05207997
  -V(xc)+E(xc)   XCENC  =      1949.64999343
  PAW double counting   =    316864.30525006  -316033.68224862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.62508445
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83379598 eV

  energy without entropy =    -2156.83379598  energy(sigma->0) =    -2156.83379598
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0527: real time      0.0530
    SETDIJ:  cpu time      1.5200: real time      1.5259
    TRIAL :  cpu time     84.3860: real time     84.7756
    CORREC:  cpu time     84.1043: real time     84.5316
    CHARGE:  cpu time      0.2240: real time      0.2251
    --------------------------------------------
      LOOP:  cpu time    170.2882: real time    171.1145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6907764E-04  (-0.1189343E-04)
 number of electron    1125.0000046 magnetization       2.9999999
 augmentation part      144.4742603 magnetization       2.2136410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42087.34035778
  -Hartree energ DENC   =    -27384.45421405
  -exchange      EXHF   =      4799.04953646
  -V(xc)+E(xc)   XCENC  =      1949.64866610
  PAW double counting   =    316862.76121142  -316032.13836791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.74422947
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83386506 eV

  energy without entropy =    -2156.83386506  energy(sigma->0) =    -2156.83386506
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      1.2646: real time      1.8612
    SETDIJ:  cpu time      1.7842: real time      1.9448
    TRIAL :  cpu time    103.7258: real time    106.4751
    CORREC:  cpu time     83.9473: real time     84.3513
    CHARGE:  cpu time      0.2238: real time      0.2248
    --------------------------------------------
      LOOP:  cpu time    190.9593: real time    194.8865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1189337E-04  (-0.2336035E-05)
 number of electron    1125.0000046 magnetization       2.9999999
 augmentation part      144.4742720 magnetization       2.2136435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42087.34035778
  -Hartree energ DENC   =    -27384.49028399
  -exchange      EXHF   =      4799.05167281
  -V(xc)+E(xc)   XCENC  =      1949.64981194
  PAW double counting   =    316862.10022410  -316031.47753489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.71129930
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83387695 eV

  energy without entropy =    -2156.83387695  energy(sigma->0) =    -2156.83387695
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0547: real time      0.0550
    SETDIJ:  cpu time      1.5215: real time      1.5272
    TRIAL :  cpu time     87.1702: real time     87.5917
    CORREC:  cpu time    123.5688: real time    124.1888
    CHARGE:  cpu time      3.5448: real time      3.5601
    --------------------------------------------
      LOOP:  cpu time    215.8611: real time    216.9360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2336327E-05  (-0.6757630E-06)
 number of electron    1125.0000046 magnetization       2.9999999
 augmentation part      144.4742323 magnetization       2.2136367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42087.34035778
  -Hartree energ DENC   =    -27384.50246305
  -exchange      EXHF   =      4799.05152657
  -V(xc)+E(xc)   XCENC  =      1949.64981221
  PAW double counting   =    316861.93056346  -316031.30849337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.69835748
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83387929 eV

  energy without entropy =    -2156.83387929  energy(sigma->0) =    -2156.83387929
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1234: real time      0.1241
    SETDIJ:  cpu time      1.5192: real time      1.5248
    TRIAL :  cpu time     84.2974: real time     84.7169
    CORREC:  cpu time     85.8076: real time     86.2362
    EDDIAG:  cpu time     82.3029: real time     82.8207
    CHARGE:  cpu time      0.2512: real time      0.2526
    --------------------------------------------
      LOOP:  cpu time    254.3718: real time    255.7582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6756409E-06  (-0.2675676E-06)
 number of electron    1125.0000046 magnetization       2.9999999
 augmentation part      144.4742297 magnetization       2.2136334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42087.34035778
  -Hartree energ DENC   =    -27384.49814620
  -exchange      EXHF   =      4799.05083396
  -V(xc)+E(xc)   XCENC  =      1949.64951446
  PAW double counting   =    316861.78884322  -316031.16663956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.70186709
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83387996 eV

  energy without entropy =    -2156.83387996  energy(sigma->0) =    -2156.83387996
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0314


 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  -6.4481       2  -6.3469       3  -6.4030       4  -6.3714       5  -6.4146
       6  -6.3848       7  -6.3616       8  -6.3908       9  -6.4155      10  -6.3687
      11  -6.3998      12  -6.3715      13  -6.4166      14  -6.2209      15  -6.3923
      16  -6.4125      17 -69.3530      18 -69.4023      19 -69.3912      20 -69.3655
      21 -69.3971      22 -69.4013      23 -69.3863      24 -69.4058      25 -69.3937
      26 -69.4016      27 -69.3749      28 -69.3986      29 -69.3960      30 -69.4256
      31 -69.4194      32 -84.0296      33 -84.0485      34 -84.0400      35 -84.0467
      36 -84.0283      37 -84.0180      38 -84.0160      39 -84.0099      40 -84.0090
      41 -84.0296      42 -84.0255      43 -84.0186      44 -83.8848      45 -84.0176
      46 -84.0353      47 -84.0189      48 -83.9952      49 -83.9661      50 -84.0175
      51 -84.0309      52 -84.0234      53 -83.9642      54 -84.0078      55 -84.0221
      56 -84.0197      57 -84.0250      58 -84.0358      59 -84.0171      60 -84.0115
      61 -83.9988      62 -84.0267      63 -84.0138      64 -83.6987      65 -83.6383
      66 -83.6785      67 -83.6959      68 -83.6830      69 -83.6718      70 -83.6858
      71 -83.6751      72 -83.6796      73 -83.6616      74 -83.7237      75 -83.6916
      76 -83.6887      77 -83.6655      78 -83.6854      79 -83.6787      80 -64.7122
      81 -64.7562      82 -64.7533      83 -64.7592      84 -64.6421      85 -64.7644
      86 -64.7658      87 -64.7463      88 -64.7679      89 -64.7645      90 -64.7757
      91 -64.7451      92 -64.7584      93 -64.7525      94 -64.7527      95 -64.7414
      96 -65.5835      97 -65.5352      98 -65.5666      99 -65.5769     100 -65.5703
     101 -65.5623     102 -65.5662     103 -65.5746     104 -65.5732     105 -65.5558
     106 -65.6246     107 -65.5723     108 -65.5705     109 -65.5412     110 -65.5835
     111 -65.5714     112 -64.6418     113 -64.7032     114 -64.6362     115 -64.6400
     116 -64.6522     117 -64.6302     118 -64.6317     119 -64.6504     120 -64.6516
     121 -64.6452     122 -64.6509     123 -64.6492     124 -64.6462     125 -64.6250
     126 -64.6466     127 -64.6442     128 -65.4894     129 -65.4417     130 -65.4467
     131 -65.4610     132 -65.4447     133 -65.4354     134 -65.4475     135 -65.4425
     136 -65.4428     137 -65.4357     138 -65.4914     139 -65.4555     140 -65.4570
     141 -65.4313     142 -65.4245     143 -65.4374     144 -64.7093     145 -64.3777
     146 -64.4145     147 -64.4240     148 -64.4218     149 -64.4030     150 -64.4189
     151 -64.4069     152 -64.4161     153 -64.4047     154 -64.4779     155 -64.4196
     156 -64.4228     157 -64.4019     158 -64.4407     159 -64.4112     160 -65.4565
     161 -65.4706     162 -65.4498     163 -65.4328     164 -65.4405     165 -65.4402
     166 -65.4314     167 -65.4418     168 -65.4561     169 -65.4398     170 -65.4423
     171 -65.4368     172 -65.4100     173 -65.4178     174 -65.4462     175 -65.4416
     176 -64.3953     177 -64.3767     178 -64.7170     179 -64.4055     180 -64.3993
     181 -64.3823     182 -64.4090     183 -64.3918     184 -64.4576     185 -64.3747
     186 -64.3931     187 -64.3991     188 -64.4007     189 -64.3813     190 -64.3912
     191 -64.3938     192 -65.5416     193 -65.5319     194 -65.5166     195 -65.5404
     196 -65.5248     197 -65.5055     198 -65.5242     199 -65.5133     200 -65.5271
     201 -65.5525     202 -65.5257     203 -65.5171     204 -65.5208     205 -65.4506
     206 -65.5126     207 -65.5288     208 -41.6968



 E-fermi :  -0.8796     XC(G=0):  -6.7127     alpha+bet : -9.1957

 Fermi energy:        -1.5360923730

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7892      1.00000
      2     -23.7640      1.00000
      3     -23.7530      1.00000
      4     -23.7475      1.00000
      5     -23.6374      1.00000
      6     -23.6270      1.00000
      7     -23.6124      1.00000
      8     -23.6103      1.00000
      9     -23.3733      1.00000
     10     -23.3425      1.00000
     11     -23.3371      1.00000
     12     -23.3159      1.00000
     13     -23.3042      1.00000
     14     -23.2852      1.00000
     15     -23.2711      1.00000
     16     -23.2520      1.00000
     17     -23.0703      1.00000
     18     -23.0451      1.00000
     19     -23.0324      1.00000
     20     -23.0203      1.00000
     21     -23.0177      1.00000
     22     -23.0108      1.00000
     23     -22.9982      1.00000
     24     -22.9933      1.00000
     25     -22.9920      1.00000
     26     -22.9790      1.00000
     27     -22.9606      1.00000
     28     -22.9574      1.00000
     29     -22.6257      1.00000
     30     -22.5911      1.00000
     31     -22.5754      1.00000
     32     -22.5529      1.00000
     33     -22.4560      1.00000
     34     -22.3872      1.00000
     35     -22.3709      1.00000
     36     -22.3568      1.00000
     37     -22.3498      1.00000
     38     -22.3278      1.00000
     39     -22.3154      1.00000
     40     -22.3104      1.00000
     41     -22.2985      1.00000
     42     -22.2961      1.00000
     43     -22.2784      1.00000
     44     -22.2673      1.00000
     45     -21.8539      1.00000
     46     -21.8527      1.00000
     47     -21.8293      1.00000
     48     -21.8288      1.00000
     49     -21.8241      1.00000
     50     -21.8229      1.00000
     51     -21.8217      1.00000
     52     -21.8191      1.00000
     53     -21.8157      1.00000
     54     -21.8150      1.00000
     55     -21.8101      1.00000
     56     -21.8092      1.00000
     57     -21.8007      1.00000
     58     -21.7999      1.00000
     59     -21.7982      1.00000
     60     -21.7954      1.00000
     61     -21.7947      1.00000
     62     -21.7911      1.00000
     63     -21.7819      1.00000
     64     -21.7750      1.00000
     65     -21.7375      1.00000
     66     -21.5469      1.00000
     67     -21.5037      1.00000
     68     -21.4889      1.00000
     69     -21.4856      1.00000
     70     -21.4675      1.00000
     71     -21.4128      1.00000
     72     -21.4031      1.00000
     73     -21.3911      1.00000
     74     -21.3726      1.00000
     75     -21.3716      1.00000
     76     -21.3591      1.00000
     77     -21.3539      1.00000
     78     -21.3532      1.00000
     79     -21.3456      1.00000
     80     -21.2632      1.00000
     81     -21.2327      1.00000
     82     -21.1766      1.00000
     83     -21.1377      1.00000
     84     -21.1205      1.00000
     85     -21.1007      1.00000
     86     -21.0945      1.00000
     87     -21.0784      1.00000
     88     -21.0615      1.00000
     89     -21.0572      1.00000
     90     -21.0413      1.00000
     91     -21.0348      1.00000
     92     -21.0164      1.00000
     93     -21.0039      1.00000
     94     -20.9951      1.00000
     95     -20.9895      1.00000
     96     -20.9849      1.00000
     97     -20.9805      1.00000
     98     -20.9738      1.00000
     99     -20.9604      1.00000
    100     -20.9511      1.00000
    101     -20.9475      1.00000
    102     -20.9445      1.00000
    103     -20.9366      1.00000
    104     -20.9345      1.00000
    105     -20.9279      1.00000
    106     -20.9252      1.00000
    107     -20.9208      1.00000
    108     -20.9200      1.00000
    109     -20.8984      1.00000
    110     -20.8931      1.00000
    111     -20.8799      1.00000
    112     -20.8607      1.00000
    113     -20.7710      1.00000
    114     -20.7464      1.00000
    115     -20.7399      1.00000
    116     -20.7313      1.00000
    117     -20.7256      1.00000
    118     -20.7187      1.00000
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    714      11.1354      0.00000
    715      11.1486      0.00000
    716      11.1698      0.00000
    717      11.1945      0.00000
    718      11.2235      0.00000
    719      11.2310      0.00000
    720      11.2348      0.00000
    721      11.2502      0.00000
    722      11.2845      0.00000
    723      11.3216      0.00000
    724      11.3371      0.00000
    725      11.3700      0.00000
    726      11.3757      0.00000
    727      11.3843      0.00000
    728      11.4010      0.00000
    729      11.4154      0.00000
    730      11.4309      0.00000
    731      11.4865      0.00000
    732      11.4917      0.00000
    733      11.5076      0.00000
    734      11.5138      0.00000
    735      11.5336      0.00000
    736      11.5612      0.00000
    737      11.5755      0.00000
    738      11.5795      0.00000
    739      11.5973      0.00000
    740      11.6099      0.00000
    741      11.6252      0.00000
    742      11.6391      0.00000
    743      11.6588      0.00000
    744      11.6753      0.00000
    745      11.6890      0.00000
    746      11.6915      0.00000
    747      11.6939      0.00000
    748      11.7039      0.00000
    749      11.7226      0.00000
    750      11.7305      0.00000
    751      11.7432      0.00000
    752      11.7510      0.00000
    753      11.7908      0.00000
    754      11.8056      0.00000
    755      11.8133      0.00000
    756      11.8307      0.00000
    757      11.8429      0.00000
    758      11.8496      0.00000
    759      11.8753      0.00000
    760      11.8856      0.00000
    761      11.9185      0.00000
    762      11.9305      0.00000
    763      11.9351      0.00000
    764      11.9455      0.00000
    765      11.9537      0.00000
    766      11.9691      0.00000
    767      12.0035      0.00000
    768      12.0175      0.00000
 Fermi energy:        -0.8796156965

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7884      1.00000
      2     -23.7631      1.00000
      3     -23.7516      1.00000
      4     -23.7472      1.00000
      5     -23.6373      1.00000
      6     -23.6257      1.00000
      7     -23.6111      1.00000
      8     -23.6095      1.00000
      9     -23.3719      1.00000
     10     -23.3414      1.00000
     11     -23.3361      1.00000
     12     -23.3152      1.00000
     13     -23.3028      1.00000
     14     -23.2837      1.00000
     15     -23.2700      1.00000
     16     -23.2512      1.00000
     17     -23.0686      1.00000
     18     -23.0445      1.00000
     19     -23.0306      1.00000
     20     -23.0199      1.00000
     21     -23.0171      1.00000
     22     -23.0106      1.00000
     23     -22.9966      1.00000
     24     -22.9928      1.00000
     25     -22.9915      1.00000
     26     -22.9769      1.00000
     27     -22.9599      1.00000
     28     -22.9548      1.00000
     29     -22.6239      1.00000
     30     -22.5901      1.00000
     31     -22.5734      1.00000
     32     -22.5524      1.00000
     33     -22.4546      1.00000
     34     -22.3862      1.00000
     35     -22.3696      1.00000
     36     -22.3564      1.00000
     37     -22.3481      1.00000
     38     -22.3267      1.00000
     39     -22.3142      1.00000
     40     -22.3090      1.00000
     41     -22.2975      1.00000
     42     -22.2955      1.00000
     43     -22.2765      1.00000
     44     -22.2663      1.00000
     45     -21.8545      1.00000
     46     -21.8522      1.00000
     47     -21.8303      1.00000
     48     -21.8287      1.00000
     49     -21.8241      1.00000
     50     -21.8223      1.00000
     51     -21.8214      1.00000
     52     -21.8190      1.00000
     53     -21.8157      1.00000
     54     -21.8148      1.00000
     55     -21.8100      1.00000
     56     -21.8091      1.00000
     57     -21.8007      1.00000
     58     -21.7996      1.00000
     59     -21.7981      1.00000
     60     -21.7950      1.00000
     61     -21.7946      1.00000
     62     -21.7905      1.00000
     63     -21.7802      1.00000
     64     -21.7750      1.00000
     65     -21.7347      1.00000
     66     -21.5450      1.00000
     67     -21.5027      1.00000
     68     -21.4877      1.00000
     69     -21.4836      1.00000
     70     -21.4663      1.00000
     71     -21.4121      1.00000
     72     -21.4026      1.00000
     73     -21.3905      1.00000
     74     -21.3724      1.00000
     75     -21.3711      1.00000
     76     -21.3590      1.00000
     77     -21.3538      1.00000
     78     -21.3529      1.00000
     79     -21.3455      1.00000
     80     -21.2568      1.00000
     81     -21.2203      1.00000
     82     -21.1546      1.00000
     83     -21.1342      1.00000
     84     -21.1181      1.00000
     85     -21.0934      1.00000
     86     -21.0811      1.00000
     87     -21.0683      1.00000
     88     -21.0539      1.00000
     89     -21.0483      1.00000
     90     -21.0348      1.00000
     91     -21.0139      1.00000
     92     -21.0052      1.00000
     93     -20.9992      1.00000
     94     -20.9920      1.00000
     95     -20.9840      1.00000
     96     -20.9808      1.00000
     97     -20.9774      1.00000
     98     -20.9659      1.00000
     99     -20.9579      1.00000
    100     -20.9489      1.00000
    101     -20.9461      1.00000
    102     -20.9408      1.00000
    103     -20.9352      1.00000
    104     -20.9278      1.00000
    105     -20.9254      1.00000
    106     -20.9217      1.00000
    107     -20.9115      1.00000
    108     -20.8947      1.00000
    109     -20.8877      1.00000
    110     -20.8810      1.00000
    111     -20.8785      1.00000
    112     -20.7493      1.00000
    113     -20.7412      1.00000
    114     -20.7318      1.00000
    115     -20.7264      1.00000
    116     -20.7201      1.00000
    117     -20.7179      1.00000
    118     -20.7142      1.00000
    119     -20.7108      1.00000
    120     -20.6846      1.00000
    121     -20.5857      1.00000
    122     -20.5590      1.00000
    123     -20.5480      1.00000
    124     -20.5456      1.00000
    125     -20.5436      1.00000
    126     -20.5397      1.00000
    127     -20.5386      1.00000
    128     -20.5337      1.00000
    129     -13.7344      1.00000
    130     -13.7117      1.00000
    131     -13.7081      1.00000
    132     -13.7030      1.00000
    133     -13.7011      1.00000
    134     -13.6978      1.00000
    135     -13.6929      1.00000
    136     -13.6854      1.00000
    137     -13.6845      1.00000
    138     -13.6815      1.00000
    139     -13.6812      1.00000
    140     -13.6791      1.00000
    141     -13.6780      1.00000
    142     -13.6759      1.00000
    143     -13.6748      1.00000
    144     -13.6681      1.00000
    145     -13.6664      1.00000
    146     -13.6658      1.00000
    147     -13.6631      1.00000
    148     -13.6613      1.00000
    149     -13.6598      1.00000
    150     -13.6575      1.00000
    151     -13.6551      1.00000
    152     -13.6536      1.00000
    153     -13.6481      1.00000
    154     -13.6418      1.00000
    155     -13.6398      1.00000
    156     -13.6382      1.00000
    157     -13.6371      1.00000
    158     -13.6331      1.00000
    159     -13.6323      1.00000
    160     -13.6301      1.00000
    161     -13.6284      1.00000
    162     -13.6262      1.00000
    163     -13.6222      1.00000
    164     -13.6178      1.00000
    165     -13.6155      1.00000
    166     -13.6105      1.00000
    167     -13.6064      1.00000
    168     -13.6007      1.00000
    169     -13.5929      1.00000
    170     -13.5887      1.00000
    171     -13.5878      1.00000
    172     -13.5768      1.00000
    173     -13.5692      1.00000
    174     -13.5173      1.00000
    175     -13.4951      1.00000
    176     -13.4487      1.00000
    177     -11.7956      1.00000
    178     -11.6808      1.00000
    179     -11.6127      1.00000
    180     -11.5758      1.00000
    181     -11.1966      1.00000
    182     -11.1899      1.00000
    183     -11.0685      1.00000
    184     -11.0641      1.00000
    185     -11.0188      1.00000
    186     -10.9392      1.00000
    187     -10.9340      1.00000
    188     -10.8938      1.00000
    189     -10.8878      1.00000
    190     -10.8273      1.00000
    191     -10.7890      1.00000
    192     -10.7291      1.00000
    193     -10.3871      1.00000
    194     -10.3555      1.00000
    195     -10.3092      1.00000
    196     -10.2915      1.00000
    197     -10.2606      1.00000
    198     -10.2219      1.00000
    199     -10.1765      1.00000
    200     -10.1443      1.00000
    201     -10.0655      1.00000
    202     -10.0433      1.00000
    203     -10.0116      1.00000
    204     -10.0069      1.00000
    205      -9.4605      1.00000
    206      -9.2740      1.00000
    207      -9.1430      1.00000
    208      -9.1363      1.00000
    209      -9.1191      1.00000
    210      -9.0895      1.00000
    211      -9.0812      1.00000
    212      -9.0790      1.00000
    213      -9.0687      1.00000
    214      -9.0182      1.00000
    215      -9.0028      1.00000
    216      -8.8851      1.00000
    217      -8.8474      1.00000
    218      -8.7020      1.00000
    219      -8.6535      1.00000
    220      -8.6231      1.00000
    221      -8.4810      1.00000
    222      -8.4033      1.00000
    223      -8.3034      1.00000
    224      -8.2570      1.00000
    225      -8.2308      1.00000
    226      -8.2212      1.00000
    227      -8.2128      1.00000
    228      -8.1998      1.00000
    229      -8.1915      1.00000
    230      -8.1811      1.00000
    231      -8.1791      1.00000
    232      -8.1509      1.00000
    233      -8.1029      1.00000
    234      -8.0899      1.00000
    235      -8.0815      1.00000
    236      -8.0670      1.00000
    237      -8.0375      1.00000
    238      -8.0152      1.00000
    239      -7.9966      1.00000
    240      -7.9631      1.00000
    241      -7.9560      1.00000
    242      -7.9503      1.00000
    243      -7.8911      1.00000
    244      -7.8370      1.00000
    245      -7.8337      1.00000
    246      -7.7943      1.00000
    247      -7.7847      1.00000
    248      -7.7678      1.00000
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    250      -7.6938      1.00000
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    252      -7.6646      1.00000
    253      -7.6524      1.00000
    254      -7.6350      1.00000
    255      -7.5911      1.00000
    256      -7.2066      1.00000
    257      -7.0375      1.00000
    258      -7.0283      1.00000
    259      -7.0213      1.00000
    260      -7.0092      1.00000
    261      -7.0001      1.00000
    262      -6.9913      1.00000
    263      -6.9844      1.00000
    264      -6.9699      1.00000
    265      -6.9685      1.00000
    266      -6.9501      1.00000
    267      -6.9312      1.00000
    268      -6.8789      1.00000
    269      -6.8556      1.00000
    270      -6.8364      1.00000
    271      -6.8241      1.00000
    272      -6.8202      1.00000
    273      -6.8103      1.00000
    274      -6.8008      1.00000
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    276      -6.7363      1.00000
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    280      -6.6515      1.00000
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    289      -6.5018      1.00000
    290      -6.4942      1.00000
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    294      -6.4140      1.00000
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    300      -6.3277      1.00000
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    309      -5.9937      1.00000
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    313      -5.8025      1.00000
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    315      -5.6800      1.00000
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    318      -5.6071      1.00000
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    527      -2.6394      1.00000
    528      -2.6322      1.00000
    529      -2.6279      1.00000
    530      -2.6143      1.00000
    531      -2.5947      1.00000
    532      -2.5795      1.00000
    533      -2.5658      1.00000
    534      -2.5573      1.00000
    535      -2.5321      1.00000
    536      -2.5143      1.00000
    537      -2.4645      1.00000
    538      -2.4439      1.00000
    539      -2.4191      1.00000
    540      -2.4024      1.00000
    541      -2.3527      1.00000
    542      -2.3459      1.00000
    543      -2.3158      1.00000
    544      -2.2973      1.00000
    545      -2.2807      1.00000
    546      -2.2177      1.00000
    547      -2.1935      1.00000
    548      -2.1771      1.00000
    549      -2.1567      1.00000
    550      -2.1220      1.00000
    551      -2.1160      1.00000
    552      -2.1115      1.00000
    553      -2.1069      1.00000
    554      -2.0977      1.00000
    555      -2.0890      1.00000
    556      -2.0606      1.00000
    557      -2.0522      1.00000
    558      -2.0194      1.00000
    559      -2.0066      1.00000
    560      -1.9806      1.00000
    561      -1.1568      1.00000
    562       4.4061      0.00000
    563       4.9077      0.00000
    564       4.9834      0.00000
    565       5.2224      0.00000
    566       5.5094      0.00000
    567       6.7408      0.00000
    568       6.7884      0.00000
    569       6.7901      0.00000
    570       6.8215      0.00000
    571       6.8389      0.00000
    572       6.9330      0.00000
    573       7.0154      0.00000
    574       7.0234      0.00000
    575       7.1014      0.00000
    576       7.1426      0.00000
    577       7.1787      0.00000
    578       7.2299      0.00000
    579       7.5298      0.00000
    580       7.8757      0.00000
    581       8.0102      0.00000
    582       8.0292      0.00000
    583       8.0409      0.00000
    584       8.0520      0.00000
    585       8.0734      0.00000
    586       8.1086      0.00000
    587       8.1778      0.00000
    588       8.2121      0.00000
    589       8.2522      0.00000
    590       8.2716      0.00000
    591       8.3151      0.00000
    592       8.4011      0.00000
    593       8.4690      0.00000
    594       8.4767      0.00000
    595       8.5167      0.00000
    596       8.5975      0.00000
    597       8.6817      0.00000
    598       8.7005      0.00000
    599       8.7263      0.00000
    600       8.7639      0.00000
    601       8.7736      0.00000
    602       8.7999      0.00000
    603       8.8605      0.00000
    604       8.8718      0.00000
    605       8.8875      0.00000
    606       8.9051      0.00000
    607       8.9114      0.00000
    608       8.9236      0.00000
    609       8.9634      0.00000
    610       8.9836      0.00000
    611       9.0208      0.00000
    612       9.0303      0.00000
    613       9.0344      0.00000
    614       9.0479      0.00000
    615       9.0678      0.00000
    616       9.0751      0.00000
    617       9.0996      0.00000
    618       9.1221      0.00000
    619       9.1534      0.00000
    620       9.1556      0.00000
    621       9.2332      0.00000
    622       9.2385      0.00000
    623       9.2548      0.00000
    624       9.2779      0.00000
    625       9.2899      0.00000
    626       9.3245      0.00000
    627       9.3563      0.00000
    628       9.3710      0.00000
    629       9.3773      0.00000
    630       9.4004      0.00000
    631       9.4132      0.00000
    632       9.4280      0.00000
    633       9.4344      0.00000
    634       9.4553      0.00000
    635       9.4765      0.00000
    636       9.5049      0.00000
    637       9.5272      0.00000
    638       9.5344      0.00000
    639       9.5568      0.00000
    640       9.5771      0.00000
    641       9.6020      0.00000
    642       9.6063      0.00000
    643       9.6299      0.00000
    644       9.6423      0.00000
    645       9.6723      0.00000
    646       9.7553      0.00000
    647       9.7778      0.00000
    648       9.7932      0.00000
    649       9.8298      0.00000
    650       9.8536      0.00000
    651       9.8677      0.00000
    652       9.8953      0.00000
    653       9.9071      0.00000
    654       9.9193      0.00000
    655       9.9667      0.00000
    656       9.9885      0.00000
    657       9.9986      0.00000
    658      10.0212      0.00000
    659      10.0307      0.00000
    660      10.0601      0.00000
    661      10.0653      0.00000
    662      10.0715      0.00000
    663      10.0866      0.00000
    664      10.1057      0.00000
    665      10.1254      0.00000
    666      10.1578      0.00000
    667      10.1695      0.00000
    668      10.1839      0.00000
    669      10.1942      0.00000
    670      10.2246      0.00000
    671      10.2327      0.00000
    672      10.2448      0.00000
    673      10.2645      0.00000
    674      10.2748      0.00000
    675      10.2913      0.00000
    676      10.3266      0.00000
    677      10.3409      0.00000
    678      10.3524      0.00000
    679      10.3845      0.00000
    680      10.3960      0.00000
    681      10.4359      0.00000
    682      10.4518      0.00000
    683      10.4609      0.00000
    684      10.4996      0.00000
    685      10.5237      0.00000
    686      10.5755      0.00000
    687      10.5782      0.00000
    688      10.5851      0.00000
    689      10.6324      0.00000
    690      10.6362      0.00000
    691      10.6564      0.00000
    692      10.6673      0.00000
    693      10.6842      0.00000
    694      10.6869      0.00000
    695      10.7010      0.00000
    696      10.7456      0.00000
    697      10.7544      0.00000
    698      10.7761      0.00000
    699      10.8559      0.00000
    700      10.8773      0.00000
    701      10.8969      0.00000
    702      10.9030      0.00000
    703      10.9185      0.00000
    704      10.9434      0.00000
    705      10.9540      0.00000
    706      10.9612      0.00000
    707      10.9783      0.00000
    708      10.9998      0.00000
    709      11.0286      0.00000
    710      11.0551      0.00000
    711      11.0902      0.00000
    712      11.1201      0.00000
    713      11.1338      0.00000
    714      11.1396      0.00000
    715      11.1569      0.00000
    716      11.1739      0.00000
    717      11.1994      0.00000
    718      11.2260      0.00000
    719      11.2360      0.00000
    720      11.2384      0.00000
    721      11.2555      0.00000
    722      11.2852      0.00000
    723      11.3248      0.00000
    724      11.3484      0.00000
    725      11.3715      0.00000
    726      11.3788      0.00000
    727      11.3888      0.00000
    728      11.4104      0.00000
    729      11.4196      0.00000
    730      11.4430      0.00000
    731      11.4873      0.00000
    732      11.4945      0.00000
    733      11.5106      0.00000
    734      11.5159      0.00000
    735      11.5349      0.00000
    736      11.5669      0.00000
    737      11.5797      0.00000
    738      11.5834      0.00000
    739      11.6003      0.00000
    740      11.6149      0.00000
    741      11.6274      0.00000
    742      11.6425      0.00000
    743      11.6624      0.00000
    744      11.6785      0.00000
    745      11.6906      0.00000
    746      11.6942      0.00000
    747      11.6987      0.00000
    748      11.7064      0.00000
    749      11.7318      0.00000
    750      11.7345      0.00000
    751      11.7477      0.00000
    752      11.7540      0.00000
    753      11.7927      0.00000
    754      11.8080      0.00000
    755      11.8181      0.00000
    756      11.8329      0.00000
    757      11.8493      0.00000
    758      11.8532      0.00000
    759      11.8781      0.00000
    760      11.8870      0.00000
    761      11.9169      0.00000
    762      11.9313      0.00000
    763      11.9331      0.00000
    764      11.9434      0.00000
    765      11.9550      0.00000
    766      11.9669      0.00000
    767      11.9999      0.00000
    768      12.0186      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
-14.251  -0.001  -0.015 -13.505  -0.001  -0.014   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.275  -0.014  -0.003 -13.527   0.001   0.001
-13.505  -0.001  -0.014 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.527  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.251  -0.001  -0.015 -13.505  -0.001  -0.014   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.275  -0.014  -0.003 -13.527   0.001   0.001
-13.505  -0.001  -0.014 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.527  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.883   0.054  -0.152  -0.836  -0.057   0.138   0.012   0.003   0.009  -0.000   0.017  -0.005  -0.008
  0.054   2.749  -0.021  -0.057  -0.719   0.017  -0.049  -0.009  -0.005   0.029  -0.019   0.000  -0.011
 -0.152  -0.021   2.624   0.138   0.017  -0.600   0.024   0.005  -0.011  -0.005  -0.010  -0.026   0.008
 -0.836  -0.057   0.138   0.792   0.060  -0.122  -0.021   0.001  -0.008  -0.001  -0.016   0.004   0.005
 -0.057  -0.719   0.017   0.060   0.694  -0.013   0.073  -0.002   0.004  -0.026   0.016   0.000   0.009
  0.138   0.017  -0.600  -0.122  -0.013   0.581  -0.036   0.001   0.010   0.004   0.008   0.022  -0.006
  0.012  -0.049   0.024  -0.021   0.073  -0.036   0.183  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.003  -0.009   0.005   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.011  -0.008   0.004   0.010  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
 -0.000   0.029  -0.005  -0.001  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.017  -0.019  -0.010  -0.016   0.016   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.026   0.004   0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.008  -0.011   0.008   0.005   0.009  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.002  -0.001   0.000   0.002   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.011
    3        0.023   5.956   0.027   6.006
    4        0.024   5.959   0.028   6.012
    5        0.023   5.956   0.027   6.007
    6        0.024   5.957   0.027   6.008
    7        0.024   5.959   0.028   6.011
    8        0.024   5.957   0.027   6.008
    9        0.023   5.956   0.027   6.007
   10        0.024   5.957   0.027   6.008
   11        0.024   5.957   0.027   6.008
   12        0.024   5.958   0.028   6.010
   13        0.023   5.956   0.027   6.006
   14        0.026   5.962   0.030   6.018
   15        0.024   5.958   0.027   6.009
   16        0.023   5.957   0.027   6.007
   17        0.410   0.480   0.000   0.890
   18        0.408   0.475   0.000   0.883
   19        0.408   0.476   0.000   0.884
   20        0.410   0.478   0.000   0.888
   21        0.408   0.476   0.000   0.884
   22        0.408   0.476   0.000   0.884
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.476   0.000   0.885
   26        0.410   0.478   0.000   0.888
   27        0.409   0.478   0.000   0.887
   28        0.408   0.476   0.000   0.884
   29        0.408   0.476   0.000   0.884
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.879
   32        0.670   1.045   0.000   1.714
   33        0.669   1.043   0.000   1.711
   34        0.670   1.045   0.000   1.715
   35        0.667   1.038   0.000   1.706
   36        0.669   1.043   0.000   1.711
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.714
   39        0.670   1.045   0.000   1.715
   40        0.670   1.049   0.000   1.719
   41        0.669   1.043   0.000   1.713
   42        0.669   1.043   0.000   1.712
   43        0.670   1.045   0.000   1.714
   44        0.673   1.051   0.000   1.725
   45        0.669   1.044   0.000   1.713
   46        0.669   1.043   0.000   1.713
   47        0.669   1.043   0.000   1.712
   48        0.673   1.050   0.000   1.722
   49        0.674   1.049   0.000   1.723
   50        0.671   1.044   0.000   1.715
   51        0.670   1.041   0.000   1.711
   52        0.670   1.044   0.000   1.714
   53        0.673   1.050   0.000   1.723
   54        0.671   1.045   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.046   0.000   1.717
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.670   1.044   0.000   1.714
   61        0.670   1.044   0.000   1.714
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.716
   64        0.675   1.049   0.000   1.724
   65        0.673   1.046   0.000   1.719
   66        0.672   1.042   0.000   1.714
   67        0.671   1.041   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.671   1.041   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.043   0.000   1.714
   73        0.672   1.043   0.000   1.715
   74        0.674   1.048   0.000   1.723
   75        0.672   1.042   0.000   1.713
   76        0.672   1.042   0.000   1.714
   77        0.672   1.042   0.000   1.714
   78        0.672   1.043   0.000   1.716
   79        0.672   1.042   0.000   1.714
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.250
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.555   3.648   0.000   5.204
   85        1.551   3.700   0.000   5.251
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.251
   89        1.551   3.700   0.000   5.251
   90        1.550   3.700   0.000   5.250
   91        1.550   3.698   0.000   5.248
   92        1.550   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.252
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.291
   97        1.552   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.551   3.732   0.000   5.282
  100        1.551   3.733   0.000   5.284
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.286
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.286
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.708   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.552   3.705   0.000   5.256
  115        1.551   3.705   0.000   5.257
  116        1.551   3.705   0.000   5.256
  117        1.552   3.707   0.000   5.259
  118        1.552   3.707   0.000   5.258
  119        1.552   3.705   0.000   5.257
  120        1.552   3.707   0.000   5.259
  121        1.551   3.704   0.000   5.256
  122        1.552   3.706   0.000   5.258
  123        1.552   3.708   0.000   5.260
  124        1.552   3.705   0.000   5.256
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.255
  127        1.552   3.706   0.000   5.257
  128        1.551   3.755   0.000   5.306
  129        1.549   3.749   0.000   5.298
  130        1.550   3.753   0.000   5.303
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.753   0.000   5.303
  134        1.550   3.751   0.000   5.301
  135        1.550   3.753   0.000   5.303
  136        1.550   3.752   0.000   5.302
  137        1.550   3.754   0.000   5.304
  138        1.551   3.760   0.000   5.311
  139        1.550   3.751   0.000   5.301
  140        1.550   3.752   0.000   5.302
  141        1.550   3.752   0.000   5.302
  142        1.550   3.755   0.000   5.305
  143        1.550   3.754   0.000   5.304
  144        1.558   3.633   0.000   5.192
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.243
  148        1.553   3.691   0.000   5.243
  149        1.553   3.691   0.000   5.244
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.553   3.692   0.000   5.246
  155        1.553   3.691   0.000   5.244
  156        1.553   3.690   0.000   5.243
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.732   0.000   5.287
  162        1.555   3.733   0.000   5.288
  163        1.554   3.731   0.000   5.285
  164        1.555   3.732   0.000   5.287
  165        1.555   3.734   0.000   5.288
  166        1.555   3.734   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.288
  169        1.555   3.733   0.000   5.287
  170        1.555   3.733   0.000   5.287
  171        1.555   3.734   0.000   5.289
  172        1.555   3.732   0.000   5.287
  173        1.555   3.734   0.000   5.288
  174        1.555   3.733   0.000   5.288
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.553   3.699   0.000   5.252
  178        1.558   3.636   0.000   5.194
  179        1.554   3.699   0.000   5.252
  180        1.553   3.699   0.000   5.252
  181        1.553   3.699   0.000   5.252
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.253
  185        1.554   3.702   0.000   5.256
  186        1.553   3.698   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.699   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.253
  191        1.554   3.699   0.000   5.252
  192        1.554   3.741   0.000   5.295
  193        1.554   3.741   0.000   5.294
  194        1.554   3.739   0.000   5.292
  195        1.554   3.741   0.000   5.294
  196        1.554   3.741   0.000   5.295
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.742   0.000   5.296
  200        1.554   3.742   0.000   5.296
  201        1.554   3.742   0.000   5.296
  202        1.554   3.741   0.000   5.294
  203        1.554   3.741   0.000   5.295
  204        1.554   3.741   0.000   5.295
  205        1.555   3.747   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.741   0.000   5.295
  208        0.451   0.683   5.971   7.105
--------------------------------------------------
tot        237.883 629.165   6.410 873.457



 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  -0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000  -0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.003   0.005   0.000   0.007
   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   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.003   0.000   0.005
   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   0.007
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84        0.007   0.062   0.000   0.070
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.003
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.006   0.033   0.000   0.038
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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   0.000   0.000   0.000
  143        0.000  -0.000   0.000  -0.000
  144        0.003   0.029   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.002   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   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.003   0.002   0.000   0.006
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.008   0.046   2.651   2.706
--------------------------------------------------
tot          0.039   0.193   2.650   2.883

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    153.1154: real time    153.8474
    FORNL :  cpu time      0.6525: real time      0.6554
    STRESS:  cpu time      2.0627: real time      2.0719
    FORCOR:  cpu time      0.0314: real time      0.0315
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2299.90647  2299.90647  2299.90647
  Ewald  -14317.78145-13272.43546-14497.78541   356.54986  -309.01433   967.54798
  Hartree  8837.51603  9818.09743  8728.88244   230.31994  -206.47772   751.73105
  E(xc)   -3237.42782 -3233.85132 -3236.91568    -1.05423     0.19137     0.03902
  Local  -10580.56443-12581.07498-10276.96643  -589.04327   517.45052 -1715.47462
  n-local  -222.40964  -280.16257  -247.37321    13.54598    -0.87334    -0.99443
  augment   747.40388   752.33648   751.04235    -2.17180     0.33937    -0.57343
  Kinetic 19502.49848 19513.07695 19521.68279    -1.20187    13.56158    -2.24864
  Fock    -3108.48791 -3102.70956 -3108.46234    -1.11350    -1.14144     0.30153
  -------------------------------------------------------------------------------------
  Total     -79.34638   -86.81654   -65.98901     5.83110    14.03602     0.32845
  in kB     -41.94573   -45.89476   -34.88448     3.08256     7.42001     0.17363
  external pressure =      -40.91 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
 -----------------------------------------------------------------------------------------------
   0.365E+01 -.209E+02 0.335E+02   -.393E+01 0.207E+02 -.330E+02   0.217E+00 0.138E+00 -.391E+00
   -.791E+00 -.101E+02 0.232E+02   0.472E+00 0.970E+01 -.228E+02   0.247E+00 0.270E+00 -.318E+00
   -.761E+01 0.215E+02 0.402E+02   0.738E+01 -.217E+02 -.396E+02   0.168E+00 0.158E+00 -.482E+00
   0.227E+01 -.936E+01 0.345E+02   -.252E+01 0.901E+01 -.340E+02   0.193E+00 0.261E+00 -.417E+00
   0.317E+01 -.970E+01 0.354E+02   -.342E+01 0.941E+01 -.348E+02   0.195E+00 0.215E+00 -.438E+00
   0.551E+01 -.542E+01 0.289E+02   -.578E+01 0.511E+01 -.284E+02   0.203E+00 0.228E+00 -.400E+00
   0.273E+01 -.348E+01 0.347E+02   -.309E+01 0.319E+01 -.341E+02   0.287E+00 0.214E+00 -.433E+00
   0.471E+01 -.698E+01 0.328E+02   -.501E+01 0.668E+01 -.322E+02   0.232E+00 0.223E+00 -.420E+00
   0.920E+00 0.281E+01 -.318E+02   -.677E+00 -.249E+01 0.312E+02   -.183E+00 -.236E+00 0.462E+00
   0.157E+01 0.786E+01 -.332E+02   -.130E+01 -.758E+01 0.326E+02   -.208E+00 -.206E+00 0.409E+00
   -.264E+01 0.119E+02 -.313E+02   0.290E+01 -.117E+02 0.308E+02   -.197E+00 -.196E+00 0.448E+00
   -.226E+01 0.788E+01 -.306E+02   0.255E+01 -.757E+01 0.300E+02   -.230E+00 -.234E+00 0.420E+00
   -.649E+01 0.782E+00 -.290E+02   0.680E+01 -.498E+00 0.285E+02   -.233E+00 -.213E+00 0.411E+00
   -.170E+02 0.154E+02 -.696E+02   0.171E+02 -.150E+02 0.687E+02   -.361E-01 -.307E+00 0.744E+00
   -.160E+01 0.115E+02 -.332E+02   0.192E+01 -.112E+02 0.326E+02   -.242E+00 -.260E+00 0.434E+00
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   0.619E+01 0.161E+02 -.146E+03   -.115E+02 -.168E+02 0.171E+03   0.429E+01 0.611E+00 -.200E+02
   0.929E+01 0.141E+02 -.153E+03   -.145E+02 -.147E+02 0.177E+03   0.420E+01 0.518E+00 -.194E+02
   0.101E+02 0.978E+01 -.152E+03   -.149E+02 -.105E+02 0.176E+03   0.389E+01 0.588E+00 -.197E+02
   0.739E+01 0.812E+01 -.153E+03   -.115E+02 -.895E+01 0.177E+03   0.337E+01 0.669E+00 -.197E+02
   0.114E+02 0.115E+02 -.149E+03   -.162E+02 -.122E+02 0.173E+03   0.391E+01 0.551E+00 -.197E+02
   0.130E+02 0.126E+02 -.152E+03   -.181E+02 -.134E+02 0.176E+03   0.413E+01 0.649E+00 -.198E+02
   0.376E+00 -.183E+02 0.155E+03   0.464E+01 0.191E+02 -.179E+03   -.408E+01 -.644E+00 0.197E+02
   -.724E+01 -.103E+02 0.148E+03   0.120E+02 0.112E+02 -.173E+03   -.383E+01 -.705E+00 0.198E+02
   -.112E+02 -.491E+01 0.153E+03   0.163E+02 0.563E+01 -.178E+03   -.419E+01 -.580E+00 0.197E+02
   -.114E+02 -.963E+01 0.155E+03   0.166E+02 0.103E+02 -.180E+03   -.421E+01 -.518E+00 0.199E+02
   -.255E+02 -.213E+02 0.156E+03   0.300E+02 0.221E+02 -.181E+03   -.366E+01 -.614E+00 0.199E+02
   -.972E+01 -.103E+02 0.150E+03   0.143E+02 0.111E+02 -.174E+03   -.375E+01 -.641E+00 0.197E+02
   -.100E+02 -.791E+01 0.152E+03   0.149E+02 0.865E+01 -.176E+03   -.398E+01 -.597E+00 0.196E+02
   -.123E+02 -.105E+02 0.152E+03   0.175E+02 0.111E+02 -.176E+03   -.416E+01 -.517E+00 0.197E+02
   -.110E+03 0.421E+02 -.445E+01   0.130E+03 -.485E+02 0.802E+01   -.162E+02 0.519E+01 -.288E+01
   -.111E+03 0.421E+02 -.745E+01   0.131E+03 -.484E+02 0.109E+02   -.162E+02 0.514E+01 -.283E+01
   -.675E+02 0.129E+03 0.486E+02   0.889E+02 -.135E+03 -.455E+02   -.175E+02 0.519E+01 -.262E+01
   -.114E+03 0.461E+02 -.451E+01   0.134E+03 -.527E+02 0.805E+01   -.162E+02 0.544E+01 -.286E+01
   -.113E+03 0.435E+02 -.263E+01   0.133E+03 -.498E+02 0.596E+01   -.162E+02 0.512E+01 -.269E+01
   -.112E+03 0.455E+02 -.673E+01   0.132E+03 -.518E+02 0.102E+02   -.162E+02 0.523E+01 -.284E+01
   -.113E+03 0.477E+02 -.293E+01   0.134E+03 -.545E+02 0.637E+01   -.167E+02 0.552E+01 -.279E+01
   -.110E+03 0.448E+02 -.504E+01   0.130E+03 -.513E+02 0.847E+01   -.163E+02 0.529E+01 -.277E+01
   0.119E+03 -.497E+02 0.197E+02   -.140E+03 0.559E+02 -.233E+02   0.164E+02 -.510E+01 0.291E+01
   0.113E+03 -.371E+02 0.263E+01   -.133E+03 0.431E+02 -.583E+01   0.163E+02 -.495E+01 0.259E+01
   0.111E+03 -.428E+02 0.419E+01   -.131E+03 0.493E+02 -.753E+01   0.162E+02 -.522E+01 0.271E+01
   0.111E+03 -.455E+02 0.465E+01   -.131E+03 0.517E+02 -.823E+01   0.162E+02 -.512E+01 0.288E+01
   0.110E+03 -.471E+02 0.773E+01   -.130E+03 0.535E+02 -.113E+02   0.162E+02 -.517E+01 0.286E+01
   0.109E+03 -.421E+02 -.327E+00   -.129E+03 0.488E+02 -.352E+01   0.160E+02 -.542E+01 0.312E+01
   0.112E+03 -.430E+02 0.385E+01   -.132E+03 0.492E+02 -.718E+01   0.163E+02 -.512E+01 0.269E+01
   0.111E+03 -.487E+02 0.403E+01   -.131E+03 0.551E+02 -.765E+01   0.162E+02 -.527E+01 0.294E+01
   -.714E+02 -.583E+02 0.764E+02   0.852E+02 0.649E+02 -.899E+02   -.112E+02 -.538E+01 0.109E+02
   -.752E+02 -.489E+02 0.744E+02   0.888E+02 0.553E+02 -.879E+02   -.111E+02 -.522E+01 0.109E+02
   -.758E+02 -.339E+02 0.760E+02   0.897E+02 0.408E+02 -.895E+02   -.112E+02 -.559E+01 0.109E+02
   -.779E+02 -.478E+02 0.829E+02   0.915E+02 0.543E+02 -.964E+02   -.110E+02 -.532E+01 0.110E+02
   -.778E+02 -.543E+02 0.759E+02   0.911E+02 0.609E+02 -.892E+02   -.108E+02 -.535E+01 0.107E+02
   -.762E+02 -.469E+02 0.770E+02   0.898E+02 0.533E+02 -.906E+02   -.110E+02 -.526E+01 0.111E+02
   -.736E+02 -.449E+02 0.754E+02   0.871E+02 0.515E+02 -.885E+02   -.110E+02 -.535E+01 0.107E+02
   -.748E+02 -.496E+02 0.785E+02   0.884E+02 0.564E+02 -.918E+02   -.110E+02 -.557E+01 0.108E+02
   0.783E+02 0.446E+02 -.760E+02   -.920E+02 -.510E+02 0.894E+02   0.112E+02 0.515E+01 -.109E+02
   0.892E+02 0.455E+02 -.774E+02   -.103E+03 -.518E+02 0.898E+02   0.109E+02 0.512E+01 -.101E+02
   0.754E+02 0.523E+02 -.763E+02   -.891E+02 -.590E+02 0.898E+02   0.111E+02 0.538E+01 -.109E+02
   0.749E+02 0.511E+02 -.766E+02   -.885E+02 -.580E+02 0.900E+02   0.110E+02 0.558E+01 -.109E+02
   0.751E+02 0.463E+02 -.777E+02   -.887E+02 -.530E+02 0.911E+02   0.110E+02 0.539E+01 -.109E+02
   0.612E+02 0.455E+02 -.821E+02   -.753E+02 -.521E+02 0.951E+02   0.114E+02 0.531E+01 -.106E+02
   0.756E+02 0.501E+02 -.770E+02   -.892E+02 -.565E+02 0.905E+02   0.111E+02 0.525E+01 -.109E+02
   0.765E+02 0.484E+02 -.773E+02   -.901E+02 -.552E+02 0.908E+02   0.110E+02 0.548E+01 -.110E+02
   -.340E+02 -.360E+02 -.213E+02   0.338E+02 0.345E+02 0.203E+02   0.385E+00 0.145E+01 0.105E+01
 -----------------------------------------------------------------------------------------------
   0.856E+00 -.230E+01 0.178E+01   -.369E-12 0.213E-13 -.203E-12   -.571E+00 0.198E+01 -.149E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59284      2.65127      4.98411         0.001080     -0.007984      0.003293
      1.59787     -1.02405     11.89367        -0.004006     -0.014060     -0.000178
      1.81337     10.18682      4.99794        -0.010722     -0.024053      0.005779
     -0.18523      6.48996     11.87990        -0.002315     -0.014197      0.003039
     10.91893      2.63045      4.99993        -0.003827     -0.011192      0.003707
      8.93319     -1.02148     11.87125        -0.003892     -0.014887      0.009614
      9.10284     10.12714      5.01117        -0.000141     -0.008424      0.005335
      7.12726      6.49918     11.85547        -0.005354     -0.013308      0.007964
     -0.05675      1.24492      1.87259         0.003770      0.013443     -0.008085
     -2.02439     -2.42467      8.77058         0.002530      0.013139     -0.007816
     -1.86196      8.74330      1.87427         0.001353      0.014404     -0.004026
     -3.83404      5.10854      8.75868         0.003737      0.012613     -0.005990
      7.27750      1.22669      1.89953         0.002795      0.011597     -0.005994
      5.30735     -2.38748      8.72254         0.003355      0.014331      0.003656
      5.47536      8.76024      1.87394         0.003960      0.009921     -0.007362
      3.47944      5.10258      8.76546         0.002012      0.011589     -0.006358
      1.86126     -5.26603     12.34534        -0.007832     -0.001904      0.003274
      2.04044      5.95356      5.46009         0.000660     -0.021374     -0.002930
      0.05698      2.29996     12.32775        -0.028241     -0.009187     -0.008864
     11.19474     -1.59429      5.44965         0.000273      0.014341      0.001614
      9.18071     -5.23576     12.33305        -0.005083      0.006085      0.003565
      9.36702      5.94229      5.45502         0.000968      0.000038     -0.010676
      7.37976      2.28014     12.33547        -0.024101      0.000173     -0.005472
     -0.30325      5.45364      1.42170         0.014302     -0.011076     -0.008394
     -2.28145      1.81576      8.30434         0.003029      0.004868      0.018614
     -2.12338     12.95311      1.39490        -0.013018      0.014750      0.007399
     -4.09880      9.29555      8.30620        -0.001865     -0.003034      0.001867
      7.01545      5.44548      1.43163         0.024821      0.006876      0.003784
      5.03873      1.78624      8.30765        -0.000043     -0.007984      0.001488
      5.22725     12.95535      1.41937         0.004737      0.004370     -0.005269
      3.22717      9.33908      8.29941         0.002171      0.003785      0.006325
      3.82942      5.39013      1.16403        -0.027577     -0.000771      0.016692
      1.84285      1.74444      8.05460        -0.005156      0.001990      0.025762
      2.02988     12.89490      1.15487        -0.002298     -0.019657      0.013973
      0.02926      9.29393      8.04343         0.012315     -0.003531     -0.001401
     11.15562      5.38394      1.16872         0.010835      0.002688      0.002026
      9.19008      1.73791      8.06252         0.020122      0.001439      0.005918
      9.34684     12.90712      1.15525         0.013164      0.011483     -0.010716
      7.36528      9.23762      8.06069         0.002269      0.005903      0.003670
     -0.28279     -1.50110      5.71463        -0.013836      0.004062      0.004862
     -2.27883     -5.16656     12.57313         0.000501      0.005626     -0.008115
     -2.09300      6.01425      5.70845         0.001005     -0.009392     -0.025224
     -4.08143      2.33974     12.58519         0.021006     -0.018875     -0.014209
      7.11505     -1.51798      5.71880         0.040329      0.030760      0.011677
      5.04665     -5.17970     12.59785         0.020439      0.003831     -0.006321
      5.22832      5.99471      5.72072         0.001663      0.001080     -0.008395
      3.24519      2.35124     12.58496        -0.011908     -0.019619     -0.001442
      3.77338      2.41105      1.04942        -0.011705      0.004823      0.004101
      1.75217     -1.26020      8.01871        -0.016567     -0.000155      0.006445
      1.97395      9.92126      1.05853         0.045279     -0.002907     -0.028473
     -0.01177      6.30187      7.94281         0.007877     -0.006772      0.004962
     11.10727      2.39866      1.06803         0.004456      0.012811      0.003982
      9.18888     -1.24842      7.95915        -0.002297      0.002222     -0.010452
      9.30066      9.92251      1.06123        -0.017195      0.003140     -0.014326
      7.32066      6.25896      7.94745         0.009614      0.007056     -0.014999
     -0.23869      1.48182      5.81924        -0.007345     -0.014907     -0.023296
     -2.22458     -2.18403     12.68699        -0.022427      0.009357      0.001488
     -2.05026      8.99723      5.81207        -0.008109     -0.008974      0.004352
     -4.02837      5.31528     12.68362        -0.016411     -0.006105     -0.002522
      7.09501      1.46132      5.82855         0.007533     -0.011343     -0.015693
      5.09388     -2.19366     12.70068         0.023182      0.002844     -0.004814
      5.28006      8.98229      5.81969        -0.013340     -0.008589      0.016824
      3.29165      5.33342     12.67937         0.009547      0.000121      0.007072
      3.62807     -0.21065      2.67285        -0.015890     -0.003170      0.031705
      1.61408     -3.86535      9.63954        -0.012363      0.009649     -0.009693
      1.83822      7.31393      2.72666        -0.010991     -0.007727     -0.020900
     -0.13998      3.68534      9.60408         0.016106     -0.003472      0.021525
     10.96332     -0.21332      2.72762         0.006700      0.008460      0.003411
      8.99070     -3.85933      9.61429        -0.004558     -0.005534      0.007192
      9.16110      7.31052      2.72743         0.019504     -0.007559      0.005406
      7.18032      3.64707      9.61379         0.006289     -0.005288      0.014269
     -0.09873      4.09058      4.15153        -0.001727      0.006574     -0.016415
     -2.08203      0.42943     11.02484         0.032763     -0.014753      0.020873
     -1.94066     11.59376      4.12373         0.041485      0.029691      0.005130
     -3.88740      7.92882     11.02792        -0.010244      0.009921     -0.008620
      7.22216      4.07430      4.15903         0.012573      0.021394      0.007299
      5.23652      0.41682     11.03481        -0.019634      0.007045      0.026166
      5.47819     11.58202      4.13969        -0.025161      0.023512      0.011043
      3.43705      7.94750     11.02126         0.001891     -0.028192     -0.001335
     -1.79514     -1.95926      5.83159        -0.002039      0.010048      0.016097
     -3.79975     -5.60886     12.70595        -0.008616     -0.003239     -0.002592
     -3.61537      5.57421      5.83722         0.010628     -0.000791      0.003074
     -5.60423      1.90406     12.71734         0.009107     -0.005133     -0.000369
      5.61241     -1.98808      5.89637        -0.017939      0.005046      0.021101
      3.52888     -5.63405     12.73105        -0.016536     -0.007242      0.003621
      3.70349      5.56313      5.85229         0.007332      0.003780     -0.002308
      1.72017      1.92019     12.71679         0.044192     -0.000545     -0.001638
      5.35195      5.82841      1.04007         0.002564      0.005618     -0.004152
      3.37144      2.15788      7.92261         0.014169      0.006358     -0.009064
      3.55618     13.32140      1.04078        -0.001688      0.002174     -0.013539
      1.55712      9.72220      7.92567        -0.012593      0.000419     -0.003992
     12.67876      5.82369      1.03910        -0.018590      0.004540     -0.003948
     10.70426      2.20209      7.92174         0.002879      0.003338      0.004095
     10.86809     13.34521      1.00923        -0.018028     -0.000580      0.002872
      8.88785      9.66856      7.91810        -0.005506      0.000709      0.000015
      3.87754      1.35135      2.26474         0.003724      0.009949     -0.013532
      1.78583     -2.27883      9.27157         0.015015     -0.017356      0.001751
      2.10274      8.86908      2.28178        -0.004669      0.002558     -0.002340
      0.10962      5.24820      9.16999         0.011031     -0.001465     -0.009140
     11.22345      1.34759      2.29549        -0.003047     -0.002523      0.001460
      9.28882     -2.30574      9.18135         0.009616      0.005394      0.004212
      9.41589      8.86901      2.28573         0.002673     -0.008481      0.010238
      7.44769      5.20142      9.16654         0.004837     -0.002461     -0.002838
     -0.35856      2.53368      4.59450        -0.003493     -0.002210      0.002389
     -2.33631     -1.13077     11.46161        -0.001671     -0.000214      0.000653
     -2.19448     10.04306      4.58141        -0.009541     -0.009040      0.003608
     -4.16023      6.37377     11.46660        -0.004703      0.003205     -0.003183
      6.97207      2.51760      4.60622         0.000599     -0.000040      0.005293
      4.97261     -1.13911     11.47770         0.002663      0.000334      0.000263
      5.18871     10.03126      4.58828        -0.011618      0.010381     -0.005362
      3.17465      6.38492     11.45230        -0.003535      0.020568     -0.010260
      5.03231      2.31515      0.10220         0.013691      0.001426     -0.026441
      3.06018     -1.43197      7.14632         0.033375     -0.005547      0.001582
      3.22404      9.85583      0.09092        -0.042118      0.007696      0.025211
      1.23963      6.22133      6.97903        -0.012126      0.002942     -0.001767
     12.35826      2.31518      0.10371         0.002658      0.000223     -0.008917
     10.43449     -1.34061      6.99101        -0.001477      0.011034      0.001168
     10.55267      9.83748      0.10045         0.009515      0.001595     -0.015490
      8.56883      6.19293      6.97829        -0.019985      0.005437      0.010131
     -1.49129      1.55708      6.77936         0.001116      0.000882      0.012991
     -3.47344     -2.10135     13.65519         0.019996     -0.004649     -0.003099
     -3.29684      9.06476      6.78192         0.003254     -0.006732      0.008590
     -5.28136      5.37938     13.64477         0.015702     -0.000720     -0.001295
      5.83755      1.52630      6.78537         0.001354     -0.002918      0.008211
      3.84813     -2.11184     13.67002        -0.003113     -0.008935      0.011473
      4.01966      9.07857      6.77128         0.008941     -0.007161      0.004374
      2.04078      5.41187     13.64344        -0.002786     -0.001823      0.010016
      4.85134     -1.08677      2.07506         0.004447      0.002241     -0.030618
      2.84539     -4.69229      8.97012        -0.002955     -0.012688      0.009742
      3.04870      6.42919      2.10130         0.003279     -0.001333      0.003580
      1.08071      2.80984      8.98172         0.000464     -0.011464     -0.004392
     12.18037     -1.08787      2.10163         0.005942     -0.013838     -0.011193
     10.19955     -4.76018      9.00899        -0.003037     -0.003627     -0.001292
     10.37650      6.42808      2.10449        -0.015348      0.011843      0.010045
      8.39918      2.75836      9.01111        -0.012556      0.008683      0.013766
     -1.31470      4.97404      4.76755        -0.007157      0.014237      0.014716
     -3.30425      1.29542     11.65048        -0.025963      0.020189      0.012222
      0.49466     -2.52912      4.76578        -0.044765     -0.009216     -0.023885
     -5.09687      8.82617     11.64093         0.012832     -0.010522     -0.005954
      6.00238      4.95002      4.78152        -0.000050      0.011204      0.001245
      4.02142      1.30359     11.65205         0.019618     -0.009896     -0.009620
      4.29322     12.49874      4.76040        -0.012472     -0.002533      0.005307
      2.22572      8.82355     11.65371        -0.005172      0.003830      0.005230
      3.73777     -0.23520      4.26731         0.035048     -0.004429     -0.002279
      1.73073     -3.94964     11.22349         0.004010     -0.006980      0.008336
      1.93333      7.26423      4.31759        -0.000956      0.005091      0.003317
     -0.05187      3.62280     11.19612         0.002403     -0.001291     -0.006616
     11.05090     -0.27481      4.31915        -0.000597      0.001820      0.003360
      9.05994     -3.91175     11.20696         0.002192     -0.006858      0.004653
      9.25298      7.26009      4.31959         0.004281      0.002934     -0.003558
      7.25847      3.60202     11.20593         0.004000     -0.007757      0.004409
     -0.18306      4.13755      2.55900        -0.004784     -0.000629      0.001817
     -2.16703      0.49374      9.43436        -0.008876      0.000852     -0.023643
     -2.03396     11.63898      2.53514        -0.021247     -0.010362     -0.003467
     -3.97274      7.97398      9.43530        -0.001006     -0.003257      0.009200
      7.12574      4.12713      2.56759        -0.002666     -0.001511     -0.002541
      5.15214      0.47021      9.44359         0.002306      0.002880     -0.012778
      5.37867     11.63286      2.54766        -0.015305      0.000448      0.008229
      3.34510      8.01610      9.43047        -0.006105     -0.000188      0.001436
      3.67919      3.87926      1.72570         0.003984     -0.005351     -0.000821
      1.66630      0.23967      8.62691         0.010884     -0.007780     -0.009826
      1.86758     11.39131      1.73226        -0.002169      0.001862     -0.003953
     -0.12402      7.77916      8.60192         0.003483     -0.005289     -0.003307
     11.00923      3.87310      1.73408        -0.000128     -0.005412     -0.001027
      9.08410      0.22416      8.62594         0.008452     -0.005448      0.012298
      9.20183     11.39793      1.72178         0.000204      0.007079      0.004219
      7.21398      7.72716      8.62445        -0.000065     -0.006899      0.000545
     -0.13279      0.00906      5.15233        -0.008308     -0.001431      0.004292
     -2.13122     -3.65438     12.01197        -0.000190     -0.011565      0.001954
     -1.94010      7.52490      5.14456        -0.000363      0.001200      0.003510
     -3.92354      3.84560     12.01258        -0.007148     -0.007022     -0.009047
      7.22058     -0.00401      5.15115         0.004982     -0.018992      0.012922
      5.18754     -3.66833     12.03708        -0.004629      0.006175      0.001056
      5.37858      7.50589      5.15988        -0.004873     -0.003375      0.000200
      3.39852      3.85931     12.01549        -0.001272      0.011919     -0.002273
      1.30511      4.55334      4.73539         0.009795      0.003315      0.000311
     -0.67920      0.89959     11.60633        -0.010604      0.001003     -0.004372
     -0.51882     12.04203      4.68838        -0.036232      0.020474     -0.002936
     -2.47959      8.37517     11.61603         0.006221      0.000262      0.004700
      8.62886      4.54355      4.73204        -0.009097     -0.003421     -0.009407
      6.64234      0.87964     11.61443         0.011944      0.006010     -0.000512
      6.88980     12.02696      4.72051        -0.018416     -0.005575     -0.007234
      4.84396      8.40396     11.60326         0.000067      0.000085      0.000588
      2.22300     -0.68116      2.10381         0.024916      0.000870      0.035324
      0.21879     -4.34849      9.05411         0.001808      0.004041      0.009890
      0.43018      6.85233      2.14921         0.023554      0.021578      0.017154
     -1.54219      3.21625      9.02329        -0.018539     -0.014554     -0.011501
      9.55974     -0.67847      2.14442        -0.014425      0.001271     -0.004153
      7.58520     -4.30462      9.01893         0.006948      0.004850      0.005732
      7.75403      6.84408      2.15537        -0.010196     -0.000685     -0.001541
      5.77690      3.18610      9.02767         0.000643      0.001249      0.001335
      1.15738      1.77715      6.58461         0.018358      0.004228     -0.004998
     -0.82682     -1.88817     13.45219         0.005169     -0.005195     -0.007786
     -0.65442      9.31656      6.56980         0.005029      0.000819     -0.000900
     -2.62972      5.61680     13.44486         0.015780     -0.006076     -0.006893
      8.48655      1.76417      6.60138        -0.001961      0.004310     -0.008495
      6.49520     -1.89492     13.45950        -0.010707     -0.006920     -0.014733
      6.67092      9.27298      6.59563         0.001349      0.003581      0.001459
      4.68354      5.63799     13.44767         0.001807     -0.007144      0.007050
      2.37774      2.11711      0.28392        -0.003217      0.001966      0.000622
      0.38934     -1.53641      7.18938         0.029306     -0.008489     -0.020770
      0.57733      9.61752      0.29616        -0.007149      0.007487      0.009049
     -1.40487      5.98721      7.17693         0.001646      0.001235      0.010244
      9.71035      2.09646      0.30625        -0.006668      0.001614     -0.004412
      7.80703     -1.53864      7.18207        -0.009734      0.007139     -0.014936
      7.90289      9.62675      0.29608         0.004184      0.004024      0.006986
      5.92202      5.95924      7.18681        -0.004201      0.004265      0.000870
      3.84568     -1.56504      5.49210        -0.022071     -0.004857     -0.047841
 -----------------------------------------------------------------------------------
    total drift:                                0.079967     -0.045297      0.006613


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.83387996 eV

  energy  without entropy=    -2156.83387996  energy(sigma->0) =    -2156.83387996

 d Force = 0.1780612E-05[ 0.623E-06, 0.294E-05]  d Energy = 0.3258604E-05-0.148E-05
 d Force = 0.1422728E+00[ 0.142E+00, 0.142E+00]  d Ewald  = 0.1422725E+00 0.286E-06


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


    POTLOK:  cpu time      1.5802: real time      1.5859


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




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


    WAVPRE:  cpu time      0.0202: real time      0.0815
    FEWALD:  cpu time      0.0110: real time      0.0111
    ORTHCH:  cpu time      0.6846: real time      0.6877
    POTLOK:  cpu time      1.5761: real time      1.5818
    EDDIAG:  cpu time     82.2281: real time     82.6264
    CHARGE:  cpu time      0.2248: real time      0.2258
 writing wavefunctions
     LOOP+:  cpu time   1264.6896: real time   1281.3036


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




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


    POTLOK:  cpu time      0.0539: real time      0.0542
    SETDIJ:  cpu time      1.5226: real time      1.5281
    TRIAL :  cpu time     84.3522: real time     84.7720
    CORREC:  cpu time     84.4849: real time     84.8877
    CHARGE:  cpu time      0.2274: real time      0.2284
    --------------------------------------------
      LOOP:  cpu time    170.6568: real time    171.4865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3829332E-01  (-0.3302812E-01)
 number of electron    1125.0000048 magnetization       2.9999999
 augmentation part      144.4704089 magnetization       2.2136263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42089.19866249
  -Hartree energ DENC   =    -27383.71458013
  -exchange      EXHF   =      4799.02173431
  -V(xc)+E(xc)   XCENC  =      1949.63622530
  PAW double counting   =    316851.77594549  -316021.13579401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11003.56434459
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.79558597 eV

  energy without entropy =    -2156.79558597  energy(sigma->0) =    -2156.79558597
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0540: real time      0.0544
    SETDIJ:  cpu time      1.5223: real time      1.5279
    TRIAL :  cpu time     84.4968: real time     84.8976
    CORREC:  cpu time     84.1450: real time     84.5608
    CHARGE:  cpu time      0.2277: real time      0.2288
    --------------------------------------------
      LOOP:  cpu time    170.4578: real time    171.2936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3302801E-01  (-0.5247021E-02)
 number of electron    1125.0000048 magnetization       2.9999999
 augmentation part      144.4728970 magnetization       2.2136877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42089.19866249
  -Hartree energ DENC   =    -27382.02903654
  -exchange      EXHF   =      4798.98714506
  -V(xc)+E(xc)   XCENC  =      1949.61825061
  PAW double counting   =    316833.89992059  -316003.25312338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.23699799
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82861398 eV

  energy without entropy =    -2156.82861398  energy(sigma->0) =    -2156.82861398
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0533: real time      0.0537
    SETDIJ:  cpu time      1.5215: real time      1.5270
    TRIAL :  cpu time     84.4040: real time     84.8276
    CORREC:  cpu time     84.1515: real time     84.5821
    CHARGE:  cpu time      0.2264: real time      0.2273
    --------------------------------------------
      LOOP:  cpu time    170.3578: real time    171.2314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5247015E-02  (-0.8615584E-03)
 number of electron    1125.0000048 magnetization       2.9999999
 augmentation part      144.4724806 magnetization       2.2136181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42089.19866249
  -Hartree energ DENC   =    -27382.66232069
  -exchange      EXHF   =      4799.02254393
  -V(xc)+E(xc)   XCENC  =      1949.63734535
  PAW double counting   =    316822.35932475  -315991.72771486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.64826713
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83386099 eV

  energy without entropy =    -2156.83386099  energy(sigma->0) =    -2156.83386099
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0539: real time      0.0543
    SETDIJ:  cpu time      1.5238: real time      1.5293
    TRIAL :  cpu time     84.4323: real time     84.8606
    CORREC:  cpu time     84.0715: real time     84.4791
    CHARGE:  cpu time      0.2256: real time      0.2267
    --------------------------------------------
      LOOP:  cpu time    170.3083: real time    171.1634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8615584E-03  (-0.1730156E-03)
 number of electron    1125.0000048 magnetization       2.9999999
 augmentation part      144.4720983 magnetization       2.2135800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42089.19866249
  -Hartree energ DENC   =    -27382.73984364
  -exchange      EXHF   =      4799.01503938
  -V(xc)+E(xc)   XCENC  =      1949.63427248
  PAW double counting   =    316818.30835235  -315987.67828117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.55948961
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83472255 eV

  energy without entropy =    -2156.83472255  energy(sigma->0) =    -2156.83472255
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0551: real time      0.0554
    SETDIJ:  cpu time      1.5252: real time      1.5309
    TRIAL :  cpu time     84.4138: real time     84.8250
    CORREC:  cpu time     84.3477: real time     84.7487
    CHARGE:  cpu time      0.2272: real time      0.2283
    --------------------------------------------
      LOOP:  cpu time    170.5785: real time    171.4003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1730161E-03  (-0.4093808E-04)
 number of electron    1125.0000048 magnetization       2.9999999
 augmentation part      144.4722470 magnetization       2.2135952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42089.19866249
  -Hartree energ DENC   =    -27382.66364387
  -exchange      EXHF   =      4799.00806642
  -V(xc)+E(xc)   XCENC  =      1949.63096805
  PAW double counting   =    316816.76303351  -315986.13160852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.62693884
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83489557 eV

  energy without entropy =    -2156.83489557  energy(sigma->0) =    -2156.83489557
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0535: real time      0.0538
    SETDIJ:  cpu time      1.5227: real time      1.5283
    TRIAL :  cpu time     84.3420: real time     84.7731
    CORREC:  cpu time     84.3263: real time     84.7329
    CHARGE:  cpu time      0.2253: real time      0.2263
    --------------------------------------------
      LOOP:  cpu time    170.4818: real time    171.3289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4093857E-04  (-0.1291976E-04)
 number of electron    1125.0000048 magnetization       2.9999999
 augmentation part      144.4723875 magnetization       2.2135971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42089.19866249
  -Hartree energ DENC   =    -27382.67392706
  -exchange      EXHF   =      4799.00999070
  -V(xc)+E(xc)   XCENC  =      1949.63199193
  PAW double counting   =    316816.87892892  -315986.24795087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.61919779
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83493650 eV

  energy without entropy =    -2156.83493650  energy(sigma->0) =    -2156.83493650
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0513: real time      0.0516
    SETDIJ:  cpu time      1.5229: real time      1.5284
    TRIAL :  cpu time     84.4306: real time     84.8698
    CORREC:  cpu time     84.1560: real time     84.5620
    CHARGE:  cpu time      0.2265: real time      0.2275
    --------------------------------------------
      LOOP:  cpu time    170.3883: real time    171.2532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1291994E-04  (-0.6288140E-05)
 number of electron    1125.0000048 magnetization       2.9999999
 augmentation part      144.4723990 magnetization       2.2135822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42089.19866249
  -Hartree energ DENC   =    -27382.69956325
  -exchange      EXHF   =      4799.01191545
  -V(xc)+E(xc)   XCENC  =      1949.63299070
  PAW double counting   =    316817.02124628  -315986.39077310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.59599316
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83494942 eV

  energy without entropy =    -2156.83494942  energy(sigma->0) =    -2156.83494942
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0531: real time      0.0534
    SETDIJ:  cpu time      1.5216: real time      1.5273
    TRIAL :  cpu time     84.3003: real time     84.7314
    CORREC:  cpu time     88.4248: real time     88.8952
    CHARGE:  cpu time      0.2240: real time      0.2252
    --------------------------------------------
      LOOP:  cpu time    174.5249: real time    175.4540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6288034E-05  (-0.3213660E-05)
 number of electron    1125.0000048 magnetization       2.9999999
 augmentation part      144.4723627 magnetization       2.2135680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42089.19866249
  -Hartree energ DENC   =    -27382.70523303
  -exchange      EXHF   =      4799.01180339
  -V(xc)+E(xc)   XCENC  =      1949.63293971
  PAW double counting   =    316816.70980599  -315986.07935238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.59014707
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83495571 eV

  energy without entropy =    -2156.83495571  energy(sigma->0) =    -2156.83495571
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0523: real time      0.0526
    SETDIJ:  cpu time      1.5198: real time      1.5253
    TRIAL :  cpu time     99.2151: real time     99.7324
    CORREC:  cpu time     84.2948: real time     84.6668
    CHARGE:  cpu time      0.2182: real time      0.2191
    --------------------------------------------
      LOOP:  cpu time    185.3122: real time    186.2107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3213738E-05  (-0.1560501E-05)
 number of electron    1125.0000048 magnetization       2.9999999
 augmentation part      144.4723752 magnetization       2.2135621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42089.19866249
  -Hartree energ DENC   =    -27382.70014079
  -exchange      EXHF   =      4799.01124016
  -V(xc)+E(xc)   XCENC  =      1949.63264072
  PAW double counting   =    316816.16310703  -315985.53245832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.59457541
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83495893 eV

  energy without entropy =    -2156.83495893  energy(sigma->0) =    -2156.83495893
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0536: real time      0.0539
    SETDIJ:  cpu time      1.7911: real time      1.7979
    TRIAL :  cpu time     96.4704: real time     96.9986
    CORREC:  cpu time     92.3175: real time     92.7600
    CHARGE:  cpu time      0.2234: real time      0.2248
    --------------------------------------------
      LOOP:  cpu time    190.8649: real time    191.8460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1560613E-05  (-0.9255804E-06)
 number of electron    1125.0000048 magnetization       2.9999999
 augmentation part      144.4723994 magnetization       2.2135581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42089.19866249
  -Hartree energ DENC   =    -27382.70347424
  -exchange      EXHF   =      4799.01157729
  -V(xc)+E(xc)   XCENC  =      1949.63279498
  PAW double counting   =    316815.84615212  -315985.21548970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.59174861
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83496049 eV

  energy without entropy =    -2156.83496049  energy(sigma->0) =    -2156.83496049
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0521: real time      0.0524
    SETDIJ:  cpu time      1.5226: real time      1.5283
    TRIAL :  cpu time     84.1788: real time     84.6181
    CORREC:  cpu time    119.9266: real time    120.5094
    EDDIAG:  cpu time    128.6048: real time    129.2632
    CHARGE:  cpu time      3.3997: real time      3.4149
    --------------------------------------------
      LOOP:  cpu time    337.6858: real time    339.3997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9253454E-06  (-0.7568068E-06)
 number of electron    1125.0000048 magnetization       2.9999999
 augmentation part      144.4723970 magnetization       2.2135482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42089.19866249
  -Hartree energ DENC   =    -27382.70825076
  -exchange      EXHF   =      4799.01181979
  -V(xc)+E(xc)   XCENC  =      1949.63296623
  PAW double counting   =    316815.72401416  -315985.09346981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.58738141
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83496141 eV

  energy without entropy =    -2156.83496141  energy(sigma->0) =    -2156.83496141
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9194


 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  -6.4471       2  -6.3477       3  -6.4014       4  -6.3689       5  -6.4164
       6  -6.3846       7  -6.3599       8  -6.3903       9  -6.4181      10  -6.3692
      11  -6.3984      12  -6.3700      13  -6.4145      14  -6.2170      15  -6.3926
      16  -6.4116      17 -69.3488      18 -69.4024      19 -69.4005      20 -69.3669
      21 -69.3986      22 -69.4042      23 -69.3835      24 -69.4129      25 -69.3928
      26 -69.4032      27 -69.3764      28 -69.3951      29 -69.3932      30 -69.4231
      31 -69.4202      32 -84.0308      33 -84.0497      34 -84.0355      35 -84.0443
      36 -84.0332      37 -84.0191      38 -84.0160      39 -84.0103      40 -84.0105
      41 -84.0322      42 -84.0260      43 -84.0154      44 -83.8858      45 -84.0173
      46 -84.0352      47 -84.0200      48 -83.9952      49 -83.9679      50 -84.0163
      51 -84.0297      52 -84.0256      53 -83.9659      54 -84.0079      55 -84.0204
      56 -84.0219      57 -84.0288      58 -84.0337      59 -84.0144      60 -84.0126
      61 -83.9983      62 -84.0260      63 -84.0153      64 -83.6991      65 -83.6368
      66 -83.6794      67 -83.6999      68 -83.6855      69 -83.6731      70 -83.6857
      71 -83.6730      72 -83.6850      73 -83.6678      74 -83.7217      75 -83.6894
      76 -83.6887      77 -83.6645      78 -83.6833      79 -83.6784      80 -64.7129
      81 -64.7571      82 -64.7537      83 -64.7567      84 -64.6367      85 -64.7600
      86 -64.7647      87 -64.7511      88 -64.7668      89 -64.7642      90 -64.7730
      91 -64.7452      92 -64.7638      93 -64.7544      94 -64.7554      95 -64.7413
      96 -65.5818      97 -65.5367      98 -65.5637      99 -65.5782     100 -65.5729
     101 -65.5625     102 -65.5641     103 -65.5724     104 -65.5774     105 -65.5602
     106 -65.6191     107 -65.5703     108 -65.5695     109 -65.5391     110 -65.5812
     111 -65.5718     112 -64.6374     113 -64.6999     114 -64.6402     115 -64.6399
     116 -64.6544     117 -64.6314     118 -64.6301     119 -64.6508     120 -64.6529
     121 -64.6506     122 -64.6495     123 -64.6514     124 -64.6447     125 -64.6227
     126 -64.6475     127 -64.6443     128 -65.4860     129 -65.4387     130 -65.4504
     131 -65.4645     132 -65.4446     133 -65.4358     134 -65.4496     135 -65.4428
     136 -65.4458     137 -65.4375     138 -65.4880     139 -65.4554     140 -65.4561
     141 -65.4321     142 -65.4253     143 -65.4369     144 -64.7114     145 -64.3736
     146 -64.4138     147 -64.4276     148 -64.4247     149 -64.4040     150 -64.4194
     151 -64.4059     152 -64.4220     153 -64.4053     154 -64.4746     155 -64.4183
     156 -64.4215     157 -64.3984     158 -64.4395     159 -64.4112     160 -65.4590
     161 -65.4745     162 -65.4479     163 -65.4316     164 -65.4440     165 -65.4414
     166 -65.4286     167 -65.4409     168 -65.4605     169 -65.4421     170 -65.4417
     171 -65.4358     172 -65.4133     173 -65.4179     174 -65.4454     175 -65.4403
     176 -64.3976     177 -64.3833     178 -64.7183     179 -64.4011     180 -64.4009
     181 -64.3794     182 -64.4091     183 -64.3914     184 -64.4601     185 -64.3748
     186 -64.3973     187 -64.3982     188 -64.4009     189 -64.3825     190 -64.3898
     191 -64.3921     192 -65.5415     193 -65.5334     194 -65.5150     195 -65.5368
     196 -65.5259     197 -65.5070     198 -65.5240     199 -65.5133     200 -65.5284
     201 -65.5551     202 -65.5218     203 -65.5145     204 -65.5214     205 -65.4529
     206 -65.5135     207 -65.5266     208 -41.6978



 E-fermi :  -0.8796     XC(G=0):  -6.7128     alpha+bet : -9.1957

 Fermi energy:        -1.5361021465

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7889      1.00000
      2     -23.7639      1.00000
      3     -23.7527      1.00000
      4     -23.7472      1.00000
      5     -23.6370      1.00000
      6     -23.6267      1.00000
      7     -23.6121      1.00000
      8     -23.6100      1.00000
      9     -23.3729      1.00000
     10     -23.3420      1.00000
     11     -23.3365      1.00000
     12     -23.3156      1.00000
     13     -23.3043      1.00000
     14     -23.2856      1.00000
     15     -23.2708      1.00000
     16     -23.2519      1.00000
     17     -23.0704      1.00000
     18     -23.0447      1.00000
     19     -23.0326      1.00000
     20     -23.0194      1.00000
     21     -23.0170      1.00000
     22     -23.0105      1.00000
     23     -22.9977      1.00000
     24     -22.9933      1.00000
     25     -22.9924      1.00000
     26     -22.9797      1.00000
     27     -22.9604      1.00000
     28     -22.9575      1.00000
     29     -22.6255      1.00000
     30     -22.5907      1.00000
     31     -22.5752      1.00000
     32     -22.5525      1.00000
     33     -22.4563      1.00000
     34     -22.3874      1.00000
     35     -22.3715      1.00000
     36     -22.3566      1.00000
     37     -22.3491      1.00000
     38     -22.3276      1.00000
     39     -22.3149      1.00000
     40     -22.3102      1.00000
     41     -22.2986      1.00000
     42     -22.2962      1.00000
     43     -22.2781      1.00000
     44     -22.2673      1.00000
     45     -21.8527      1.00000
     46     -21.8518      1.00000
     47     -21.8318      1.00000
     48     -21.8283      1.00000
     49     -21.8243      1.00000
     50     -21.8239      1.00000
     51     -21.8220      1.00000
     52     -21.8185      1.00000
     53     -21.8152      1.00000
     54     -21.8147      1.00000
     55     -21.8093      1.00000
     56     -21.8088      1.00000
     57     -21.8005      1.00000
     58     -21.7999      1.00000
     59     -21.7981      1.00000
     60     -21.7962      1.00000
     61     -21.7945      1.00000
     62     -21.7918      1.00000
     63     -21.7823      1.00000
     64     -21.7753      1.00000
     65     -21.7376      1.00000
     66     -21.5471      1.00000
     67     -21.5042      1.00000
     68     -21.4884      1.00000
     69     -21.4860      1.00000
     70     -21.4675      1.00000
     71     -21.4136      1.00000
     72     -21.4029      1.00000
     73     -21.3911      1.00000
     74     -21.3722      1.00000
     75     -21.3708      1.00000
     76     -21.3599      1.00000
     77     -21.3543      1.00000
     78     -21.3534      1.00000
     79     -21.3458      1.00000
     80     -21.2634      1.00000
     81     -21.2333      1.00000
     82     -21.1767      1.00000
     83     -21.1377      1.00000
     84     -21.1200      1.00000
     85     -21.1004      1.00000
     86     -21.0940      1.00000
     87     -21.0785      1.00000
     88     -21.0615      1.00000
     89     -21.0565      1.00000
     90     -21.0415      1.00000
     91     -21.0343      1.00000
     92     -21.0173      1.00000
     93     -21.0037      1.00000
     94     -20.9952      1.00000
     95     -20.9896      1.00000
     96     -20.9855      1.00000
     97     -20.9806      1.00000
     98     -20.9738      1.00000
     99     -20.9605      1.00000
    100     -20.9508      1.00000
    101     -20.9475      1.00000
    102     -20.9447      1.00000
    103     -20.9370      1.00000
    104     -20.9334      1.00000
    105     -20.9278      1.00000
    106     -20.9268      1.00000
    107     -20.9198      1.00000
    108     -20.9194      1.00000
    109     -20.8982      1.00000
    110     -20.8931      1.00000
    111     -20.8803      1.00000
    112     -20.8565      1.00000
    113     -20.7720      1.00000
    114     -20.7469      1.00000
    115     -20.7385      1.00000
    116     -20.7317      1.00000
    117     -20.7249      1.00000
    118     -20.7194      1.00000
    119     -20.7143      1.00000
    120     -20.7103      1.00000
    121     -20.6389      1.00000
    122     -20.5596      1.00000
    123     -20.5465      1.00000
    124     -20.5463      1.00000
    125     -20.5448      1.00000
    126     -20.5410      1.00000
    127     -20.5367      1.00000
    128     -20.5332      1.00000
    129     -13.7337      1.00000
    130     -13.7111      1.00000
    131     -13.7081      1.00000
    132     -13.7046      1.00000
    133     -13.7004      1.00000
    134     -13.6982      1.00000
    135     -13.6914      1.00000
    136     -13.6858      1.00000
    137     -13.6844      1.00000
    138     -13.6811      1.00000
    139     -13.6809      1.00000
    140     -13.6790      1.00000
    141     -13.6784      1.00000
    142     -13.6756      1.00000
    143     -13.6739      1.00000
    144     -13.6665      1.00000
    145     -13.6651      1.00000
    146     -13.6641      1.00000
    147     -13.6625      1.00000
    148     -13.6615      1.00000
    149     -13.6601      1.00000
    150     -13.6556      1.00000
    151     -13.6535      1.00000
    152     -13.6533      1.00000
    153     -13.6479      1.00000
    154     -13.6396      1.00000
    155     -13.6396      1.00000
    156     -13.6376      1.00000
    157     -13.6367      1.00000
    158     -13.6348      1.00000
    159     -13.6337      1.00000
    160     -13.6291      1.00000
    161     -13.6275      1.00000
    162     -13.6253      1.00000
    163     -13.6207      1.00000
    164     -13.6168      1.00000
    165     -13.6160      1.00000
    166     -13.6107      1.00000
    167     -13.6060      1.00000
    168     -13.6004      1.00000
    169     -13.5908      1.00000
    170     -13.5881      1.00000
    171     -13.5868      1.00000
    172     -13.5755      1.00000
    173     -13.5699      1.00000
    174     -13.5138      1.00000
    175     -13.4918      1.00000
    176     -13.4455      1.00000
    177     -11.7975      1.00000
    178     -11.6836      1.00000
    179     -11.6169      1.00000
    180     -11.5804      1.00000
    181     -11.1977      1.00000
    182     -11.1930      1.00000
    183     -11.0762      1.00000
    184     -11.0640      1.00000
    185     -11.0217      1.00000
    186     -10.9445      1.00000
    187     -10.9405      1.00000
    188     -10.8974      1.00000
    189     -10.8914      1.00000
    190     -10.8324      1.00000
    191     -10.7945      1.00000
    192     -10.7366      1.00000
    193     -10.3961      1.00000
    194     -10.3621      1.00000
    195     -10.3124      1.00000
    196     -10.2990      1.00000
    197     -10.2632      1.00000
    198     -10.2241      1.00000
    199     -10.1800      1.00000
    200     -10.1509      1.00000
    201     -10.0747      1.00000
    202     -10.0488      1.00000
    203     -10.0211      1.00000
    204     -10.0080      1.00000
    205      -9.4642      1.00000
    206      -9.2821      1.00000
    207      -9.1589      1.00000
    208      -9.1438      1.00000
    209      -9.1285      1.00000
    210      -9.1104      1.00000
    211      -9.0909      1.00000
    212      -9.0821      1.00000
    213      -9.0703      1.00000
    214      -9.0286      1.00000
    215      -9.0072      1.00000
    216      -8.9020      1.00000
    217      -8.8607      1.00000
    218      -8.7160      1.00000
    219      -8.6606      1.00000
    220      -8.6295      1.00000
    221      -8.5030      1.00000
    222      -8.4122      1.00000
    223      -8.3057      1.00000
    224      -8.2596      1.00000
    225      -8.2367      1.00000
    226      -8.2314      1.00000
    227      -8.2137      1.00000
    228      -8.2115      1.00000
    229      -8.1930      1.00000
    230      -8.1915      1.00000
    231      -8.1828      1.00000
    232      -8.1534      1.00000
    233      -8.1260      1.00000
    234      -8.1030      1.00000
    235      -8.0883      1.00000
    236      -8.0731      1.00000
    237      -8.0542      1.00000
    238      -8.0310      1.00000
    239      -8.0301      1.00000
    240      -8.0068      1.00000
    241      -7.9828      1.00000
    242      -7.9617      1.00000
    243      -7.9468      1.00000
    244      -7.9116      1.00000
    245      -7.8551      1.00000
    246      -7.8386      1.00000
    247      -7.8314      1.00000
    248      -7.7957      1.00000
    249      -7.7773      1.00000
    250      -7.7622      1.00000
    251      -7.7571      1.00000
    252      -7.6984      1.00000
    253      -7.6827      1.00000
    254      -7.6654      1.00000
    255      -7.6552      1.00000
    256      -7.6326      1.00000
    257      -7.5814      1.00000
    258      -7.3056      1.00000
    259      -7.1318      1.00000
    260      -7.0374      1.00000
    261      -7.0265      1.00000
    262      -7.0216      1.00000
    263      -7.0081      1.00000
    264      -7.0036      1.00000
    265      -6.9884      1.00000
    266      -6.9790      1.00000
    267      -6.9712      1.00000
    268      -6.9665      1.00000
    269      -6.9501      1.00000
    270      -6.8870      1.00000
    271      -6.8787      1.00000
    272      -6.8382      1.00000
    273      -6.8338      1.00000
    274      -6.8268      1.00000
    275      -6.8155      1.00000
    276      -6.8150      1.00000
    277      -6.8054      1.00000
    278      -6.7722      1.00000
    279      -6.7452      1.00000
    280      -6.6833      1.00000
    281      -6.6706      1.00000
    282      -6.6626      1.00000
    283      -6.6547      1.00000
    284      -6.6487      1.00000
    285      -6.6249      1.00000
    286      -6.6134      1.00000
    287      -6.5986      1.00000
    288      -6.5487      1.00000
    289      -6.5297      1.00000
    290      -6.5237      1.00000
    291      -6.5019      1.00000
    292      -6.4931      1.00000
    293      -6.4905      1.00000
    294      -6.4552      1.00000
    295      -6.4273      1.00000
    296      -6.4224      1.00000
    297      -6.3991      1.00000
    298      -6.3763      1.00000
    299      -6.3697      1.00000
    300      -6.3454      1.00000
    301      -6.3349      1.00000
    302      -6.3301      1.00000
    303      -6.3292      1.00000
    304      -6.2794      1.00000
    305      -6.2381      1.00000
    306      -6.2066      1.00000
    307      -6.1258      1.00000
    308      -6.1108      1.00000
    309      -6.0867      1.00000
    310      -6.0080      1.00000
    311      -5.9955      1.00000
    312      -5.9844      1.00000
    313      -5.9727      1.00000
    314      -5.9486      1.00000
    315      -5.7997      1.00000
    316      -5.7590      1.00000
    317      -5.6922      1.00000
    318      -5.6601      1.00000
    319      -5.6337      1.00000
    320      -5.6278      1.00000
    321      -5.6028      1.00000
    322      -5.5917      1.00000
    323      -5.5749      1.00000
    324      -5.5530      1.00000
    325      -5.5409      1.00000
    326      -5.5326      1.00000
    327      -5.5023      1.00000
    328      -5.4781      1.00000
    329      -5.4722      1.00000
    330      -5.4123      1.00000
    331      -5.3799      1.00000
    332      -5.3698      1.00000
    333      -5.3290      1.00000
    334      -5.2962      1.00000
    335      -5.2639      1.00000
    336      -5.2293      1.00000
    337      -5.2016      1.00000
    338      -5.1940      1.00000
    339      -5.1792      1.00000
    340      -5.1696      1.00000
    341      -5.1625      1.00000
    342      -5.1508      1.00000
    343      -5.1501      1.00000
    344      -5.1377      1.00000
    345      -5.1281      1.00000
    346      -5.1082      1.00000
    347      -5.0941      1.00000
    348      -5.0820      1.00000
    349      -5.0495      1.00000
    350      -5.0246      1.00000
    351      -5.0194      1.00000
    352      -5.0021      1.00000
    353      -4.9923      1.00000
    354      -4.9869      1.00000
    355      -4.9741      1.00000
    356      -4.9687      1.00000
    357      -4.9521      1.00000
    358      -4.9453      1.00000
    359      -4.9329      1.00000
    360      -4.9101      1.00000
    361      -4.9025      1.00000
    362      -4.8846      1.00000
    363      -4.8752      1.00000
    364      -4.8511      1.00000
    365      -4.8375      1.00000
    366      -4.8192      1.00000
    367      -4.8028      1.00000
    368      -4.7982      1.00000
    369      -4.7856      1.00000
    370      -4.7634      1.00000
    371      -4.7433      1.00000
    372      -4.7305      1.00000
    373      -4.7120      1.00000
    374      -4.6904      1.00000
    375      -4.6877      1.00000
    376      -4.6806      1.00000
    377      -4.6714      1.00000
    378      -4.6662      1.00000
    379      -4.6526      1.00000
    380      -4.6383      1.00000
    381      -4.6320      1.00000
    382      -4.6275      1.00000
    383      -4.6061      1.00000
    384      -4.5980      1.00000
    385      -4.5852      1.00000
    386      -4.5800      1.00000
    387      -4.5698      1.00000
    388      -4.5548      1.00000
    389      -4.5310      1.00000
    390      -4.5090      1.00000
    391      -4.4978      1.00000
    392      -4.4541      1.00000
    393      -4.4439      1.00000
    394      -4.4234      1.00000
    395      -4.3891      1.00000
    396      -4.3818      1.00000
    397      -4.3598      1.00000
    398      -4.3545      1.00000
    399      -4.3501      1.00000
    400      -4.3401      1.00000
    401      -4.3375      1.00000
    402      -4.3233      1.00000
    403      -4.3013      1.00000
    404      -4.2422      1.00000
    405      -4.2378      1.00000
    406      -4.2269      1.00000
    407      -4.2034      1.00000
    408      -4.1905      1.00000
    409      -4.1685      1.00000
    410      -4.1564      1.00000
    411      -4.1331      1.00000
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    420      -3.9996      1.00000
    421      -3.9895      1.00000
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    423      -3.9629      1.00000
    424      -3.9277      1.00000
    425      -3.9010      1.00000
    426      -3.8920      1.00000
    427      -3.8860      1.00000
    428      -3.8540      1.00000
    429      -3.8442      1.00000
    430      -3.8233      1.00000
    431      -3.8178      1.00000
    432      -3.8028      1.00000
    433      -3.7950      1.00000
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    435      -3.7665      1.00000
    436      -3.7505      1.00000
    437      -3.7453      1.00000
    438      -3.7422      1.00000
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    443      -3.6805      1.00000
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    445      -3.6582      1.00000
    446      -3.6571      1.00000
    447      -3.6444      1.00000
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    449      -3.6197      1.00000
    450      -3.6034      1.00000
    451      -3.5948      1.00000
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    454      -3.5428      1.00000
    455      -3.5379      1.00000
    456      -3.5301      1.00000
    457      -3.5030      1.00000
    458      -3.4974      1.00000
    459      -3.4822      1.00000
    460      -3.4773      1.00000
    461      -3.4740      1.00000
    462      -3.4612      1.00000
    463      -3.4403      1.00000
    464      -3.4379      1.00000
    465      -3.4304      1.00000
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    467      -3.3912      1.00000
    468      -3.3842      1.00000
    469      -3.3620      1.00000
    470      -3.3355      1.00000
    471      -3.3212      1.00000
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    487      -3.1521      1.00000
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    489      -3.1164      1.00000
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    700      10.8732      0.00000
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    728      11.4011      0.00000
    729      11.4151      0.00000
    730      11.4305      0.00000
    731      11.4865      0.00000
    732      11.4914      0.00000
    733      11.5073      0.00000
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    736      11.5617      0.00000
    737      11.5752      0.00000
    738      11.5798      0.00000
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    765      11.9533      0.00000
    766      11.9686      0.00000
    767      12.0029      0.00000
    768      12.0163      0.00000
 Fermi energy:        -0.8796340530

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7881      1.00000
      2     -23.7629      1.00000
      3     -23.7513      1.00000
      4     -23.7469      1.00000
      5     -23.6369      1.00000
      6     -23.6255      1.00000
      7     -23.6108      1.00000
      8     -23.6093      1.00000
      9     -23.3714      1.00000
     10     -23.3409      1.00000
     11     -23.3355      1.00000
     12     -23.3149      1.00000
     13     -23.3030      1.00000
     14     -23.2841      1.00000
     15     -23.2697      1.00000
     16     -23.2511      1.00000
     17     -23.0687      1.00000
     18     -23.0441      1.00000
     19     -23.0308      1.00000
     20     -23.0190      1.00000
     21     -23.0165      1.00000
     22     -23.0103      1.00000
     23     -22.9962      1.00000
     24     -22.9929      1.00000
     25     -22.9917      1.00000
     26     -22.9777      1.00000
     27     -22.9595      1.00000
     28     -22.9551      1.00000
     29     -22.6236      1.00000
     30     -22.5898      1.00000
     31     -22.5732      1.00000
     32     -22.5520      1.00000
     33     -22.4549      1.00000
     34     -22.3863      1.00000
     35     -22.3702      1.00000
     36     -22.3561      1.00000
     37     -22.3475      1.00000
     38     -22.3266      1.00000
     39     -22.3138      1.00000
     40     -22.3086      1.00000
     41     -22.2976      1.00000
     42     -22.2956      1.00000
     43     -22.2762      1.00000
     44     -22.2662      1.00000
     45     -21.8533      1.00000
     46     -21.8514      1.00000
     47     -21.8330      1.00000
     48     -21.8282      1.00000
     49     -21.8239      1.00000
     50     -21.8234      1.00000
     51     -21.8218      1.00000
     52     -21.8185      1.00000
     53     -21.8149      1.00000
     54     -21.8146      1.00000
     55     -21.8092      1.00000
     56     -21.8087      1.00000
     57     -21.8001      1.00000
     58     -21.7999      1.00000
     59     -21.7980      1.00000
     60     -21.7957      1.00000
     61     -21.7944      1.00000
     62     -21.7912      1.00000
     63     -21.7808      1.00000
     64     -21.7753      1.00000
     65     -21.7349      1.00000
     66     -21.5451      1.00000
     67     -21.5033      1.00000
     68     -21.4874      1.00000
     69     -21.4838      1.00000
     70     -21.4663      1.00000
     71     -21.4129      1.00000
     72     -21.4024      1.00000
     73     -21.3905      1.00000
     74     -21.3721      1.00000
     75     -21.3703      1.00000
     76     -21.3599      1.00000
     77     -21.3540      1.00000
     78     -21.3533      1.00000
     79     -21.3457      1.00000
     80     -21.2571      1.00000
     81     -21.2210      1.00000
     82     -21.1553      1.00000
     83     -21.1347      1.00000
     84     -21.1178      1.00000
     85     -21.0937      1.00000
     86     -21.0813      1.00000
     87     -21.0686      1.00000
     88     -21.0537      1.00000
     89     -21.0486      1.00000
     90     -21.0356      1.00000
     91     -21.0125      1.00000
     92     -21.0067      1.00000
     93     -20.9983      1.00000
     94     -20.9922      1.00000
     95     -20.9839      1.00000
     96     -20.9811      1.00000
     97     -20.9774      1.00000
     98     -20.9658      1.00000
     99     -20.9581      1.00000
    100     -20.9493      1.00000
    101     -20.9463      1.00000
    102     -20.9410      1.00000
    103     -20.9358      1.00000
    104     -20.9282      1.00000
    105     -20.9275      1.00000
    106     -20.9208      1.00000
    107     -20.9113      1.00000
    108     -20.8951      1.00000
    109     -20.8875      1.00000
    110     -20.8804      1.00000
    111     -20.8769      1.00000
    112     -20.7496      1.00000
    113     -20.7393      1.00000
    114     -20.7327      1.00000
    115     -20.7255      1.00000
    116     -20.7198      1.00000
    117     -20.7159      1.00000
    118     -20.7139      1.00000
    119     -20.7100      1.00000
    120     -20.6805      1.00000
    121     -20.5878      1.00000
    122     -20.5596      1.00000
    123     -20.5465      1.00000
    124     -20.5463      1.00000
    125     -20.5448      1.00000
    126     -20.5410      1.00000
    127     -20.5367      1.00000
    128     -20.5332      1.00000
    129     -13.7336      1.00000
    130     -13.7110      1.00000
    131     -13.7081      1.00000
    132     -13.7045      1.00000
    133     -13.7004      1.00000
    134     -13.6982      1.00000
    135     -13.6915      1.00000
    136     -13.6858      1.00000
    137     -13.6845      1.00000
    138     -13.6811      1.00000
    139     -13.6810      1.00000
    140     -13.6790      1.00000
    141     -13.6784      1.00000
    142     -13.6756      1.00000
    143     -13.6739      1.00000
    144     -13.6666      1.00000
    145     -13.6651      1.00000
    146     -13.6641      1.00000
    147     -13.6622      1.00000
    148     -13.6615      1.00000
    149     -13.6601      1.00000
    150     -13.6556      1.00000
    151     -13.6535      1.00000
    152     -13.6533      1.00000
    153     -13.6479      1.00000
    154     -13.6396      1.00000
    155     -13.6396      1.00000
    156     -13.6376      1.00000
    157     -13.6367      1.00000
    158     -13.6348      1.00000
    159     -13.6337      1.00000
    160     -13.6291      1.00000
    161     -13.6275      1.00000
    162     -13.6253      1.00000
    163     -13.6207      1.00000
    164     -13.6168      1.00000
    165     -13.6160      1.00000
    166     -13.6107      1.00000
    167     -13.6060      1.00000
    168     -13.6004      1.00000
    169     -13.5908      1.00000
    170     -13.5881      1.00000
    171     -13.5868      1.00000
    172     -13.5755      1.00000
    173     -13.5699      1.00000
    174     -13.5136      1.00000
    175     -13.4912      1.00000
    176     -13.4450      1.00000
    177     -11.7952      1.00000
    178     -11.6804      1.00000
    179     -11.6123      1.00000
    180     -11.5754      1.00000
    181     -11.1959      1.00000
    182     -11.1895      1.00000
    183     -11.0679      1.00000
    184     -11.0635      1.00000
    185     -11.0183      1.00000
    186     -10.9394      1.00000
    187     -10.9341      1.00000
    188     -10.8937      1.00000
    189     -10.8878      1.00000
    190     -10.8270      1.00000
    191     -10.7889      1.00000
    192     -10.7289      1.00000
    193     -10.3870      1.00000
    194     -10.3554      1.00000
    195     -10.3090      1.00000
    196     -10.2914      1.00000
    197     -10.2603      1.00000
    198     -10.2214      1.00000
    199     -10.1765      1.00000
    200     -10.1445      1.00000
    201     -10.0651      1.00000
    202     -10.0428      1.00000
    203     -10.0117      1.00000
    204     -10.0069      1.00000
    205      -9.4599      1.00000
    206      -9.2734      1.00000
    207      -9.1431      1.00000
    208      -9.1355      1.00000
    209      -9.1188      1.00000
    210      -9.0891      1.00000
    211      -9.0808      1.00000
    212      -9.0788      1.00000
    213      -9.0683      1.00000
    214      -9.0181      1.00000
    215      -9.0024      1.00000
    216      -8.8850      1.00000
    217      -8.8471      1.00000
    218      -8.7020      1.00000
    219      -8.6531      1.00000
    220      -8.6230      1.00000
    221      -8.4806      1.00000
    222      -8.4034      1.00000
    223      -8.3032      1.00000
    224      -8.2569      1.00000
    225      -8.2306      1.00000
    226      -8.2209      1.00000
    227      -8.2122      1.00000
    228      -8.1999      1.00000
    229      -8.1912      1.00000
    230      -8.1811      1.00000
    231      -8.1794      1.00000
    232      -8.1507      1.00000
    233      -8.1024      1.00000
    234      -8.0894      1.00000
    235      -8.0814      1.00000
    236      -8.0667      1.00000
    237      -8.0383      1.00000
    238      -8.0148      1.00000
    239      -7.9964      1.00000
    240      -7.9631      1.00000
    241      -7.9556      1.00000
    242      -7.9505      1.00000
    243      -7.8909      1.00000
    244      -7.8362      1.00000
    245      -7.8336      1.00000
    246      -7.7942      1.00000
    247      -7.7847      1.00000
    248      -7.7678      1.00000
    249      -7.7568      1.00000
    250      -7.6937      1.00000
    251      -7.6804      1.00000
    252      -7.6638      1.00000
    253      -7.6524      1.00000
    254      -7.6345      1.00000
    255      -7.5910      1.00000
    256      -7.2046      1.00000
    257      -7.0385      1.00000
    258      -7.0289      1.00000
    259      -7.0205      1.00000
    260      -7.0096      1.00000
    261      -7.0005      1.00000
    262      -6.9914      1.00000
    263      -6.9845      1.00000
    264      -6.9702      1.00000
    265      -6.9684      1.00000
    266      -6.9500      1.00000
    267      -6.9307      1.00000
    268      -6.8795      1.00000
    269      -6.8553      1.00000
    270      -6.8359      1.00000
    271      -6.8237      1.00000
    272      -6.8206      1.00000
    273      -6.8103      1.00000
    274      -6.8004      1.00000
    275      -6.7683      1.00000
    276      -6.7358      1.00000
    277      -6.6912      1.00000
    278      -6.6730      1.00000
    279      -6.6577      1.00000
    280      -6.6508      1.00000
    281      -6.6468      1.00000
    282      -6.6364      1.00000
    283      -6.6179      1.00000
    284      -6.5967      1.00000
    285      -6.5910      1.00000
    286      -6.5343      1.00000
    287      -6.5282      1.00000
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    768      12.0184      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
-14.251  -0.001  -0.015 -13.504  -0.001  -0.014   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.275  -0.014  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.014 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.526  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.251  -0.001  -0.015 -13.504  -0.001  -0.014   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.275  -0.014  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.014 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.526  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.883   0.054  -0.153  -0.837  -0.057   0.138   0.012   0.003   0.009  -0.000   0.017  -0.005  -0.008
  0.054   2.749  -0.021  -0.057  -0.719   0.017  -0.049  -0.009  -0.005   0.029  -0.019   0.000  -0.011
 -0.153  -0.021   2.624   0.138   0.017  -0.600   0.024   0.005  -0.010  -0.005  -0.010  -0.027   0.008
 -0.837  -0.057   0.138   0.793   0.060  -0.122  -0.021   0.001  -0.008  -0.001  -0.016   0.004   0.006
 -0.057  -0.719   0.017   0.060   0.694  -0.013   0.073  -0.002   0.004  -0.026   0.016   0.000   0.009
  0.138   0.017  -0.600  -0.122  -0.013   0.582  -0.036   0.001   0.010   0.004   0.008   0.022  -0.006
  0.012  -0.049   0.024  -0.021   0.073  -0.036   0.183  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.003  -0.009   0.005   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.010  -0.008   0.004   0.010  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
 -0.000   0.029  -0.005  -0.001  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.017  -0.019  -0.010  -0.016   0.016   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.027   0.004   0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.008  -0.011   0.008   0.006   0.009  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.002  -0.001   0.000   0.002   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.011
    3        0.023   5.956   0.027   6.006
    4        0.024   5.959   0.028   6.012
    5        0.023   5.956   0.027   6.007
    6        0.024   5.957   0.027   6.008
    7        0.024   5.959   0.028   6.011
    8        0.024   5.957   0.027   6.008
    9        0.023   5.956   0.027   6.007
   10        0.024   5.957   0.027   6.009
   11        0.024   5.957   0.027   6.008
   12        0.024   5.958   0.028   6.010
   13        0.023   5.956   0.027   6.006
   14        0.026   5.962   0.030   6.018
   15        0.024   5.958   0.027   6.009
   16        0.023   5.957   0.027   6.007
   17        0.410   0.480   0.000   0.890
   18        0.408   0.475   0.000   0.883
   19        0.408   0.475   0.000   0.883
   20        0.410   0.478   0.000   0.888
   21        0.408   0.475   0.000   0.884
   22        0.408   0.475   0.000   0.884
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.476   0.000   0.885
   26        0.410   0.478   0.000   0.888
   27        0.409   0.477   0.000   0.887
   28        0.408   0.476   0.000   0.884
   29        0.408   0.476   0.000   0.884
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.879
   32        0.670   1.045   0.000   1.715
   33        0.669   1.043   0.000   1.711
   34        0.670   1.045   0.000   1.715
   35        0.667   1.038   0.000   1.706
   36        0.669   1.042   0.000   1.711
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.714
   39        0.670   1.045   0.000   1.715
   40        0.670   1.049   0.000   1.719
   41        0.669   1.043   0.000   1.712
   42        0.669   1.043   0.000   1.712
   43        0.670   1.045   0.000   1.715
   44        0.673   1.051   0.000   1.724
   45        0.669   1.044   0.000   1.713
   46        0.669   1.043   0.000   1.712
   47        0.669   1.043   0.000   1.713
   48        0.673   1.050   0.000   1.722
   49        0.674   1.049   0.000   1.723
   50        0.671   1.044   0.000   1.715
   51        0.670   1.041   0.000   1.711
   52        0.670   1.044   0.000   1.714
   53        0.673   1.050   0.000   1.723
   54        0.671   1.044   0.000   1.715
   55        0.671   1.045   0.000   1.715
   56        0.671   1.046   0.000   1.717
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.670   1.044   0.000   1.714
   61        0.670   1.044   0.000   1.714
   62        0.670   1.044   0.000   1.714
   63        0.671   1.044   0.000   1.715
   64        0.675   1.049   0.000   1.724
   65        0.673   1.046   0.000   1.719
   66        0.672   1.042   0.000   1.714
   67        0.671   1.041   0.000   1.712
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.713
   70        0.671   1.041   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.043   0.000   1.715
   74        0.674   1.048   0.000   1.722
   75        0.672   1.042   0.000   1.713
   76        0.672   1.042   0.000   1.714
   77        0.672   1.042   0.000   1.714
   78        0.672   1.044   0.000   1.716
   79        0.672   1.042   0.000   1.714
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.250
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.555   3.647   0.000   5.203
   85        1.551   3.700   0.000   5.250
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.251
   89        1.551   3.700   0.000   5.251
   90        1.550   3.700   0.000   5.250
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.252
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.291
   97        1.552   3.737   0.000   5.290
   98        1.551   3.734   0.000   5.285
   99        1.551   3.732   0.000   5.282
  100        1.551   3.733   0.000   5.284
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.286
  104        1.551   3.735   0.000   5.286
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.287
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.708   0.000   5.260
  113        1.556   3.646   0.000   5.203
  114        1.552   3.705   0.000   5.257
  115        1.551   3.705   0.000   5.257
  116        1.551   3.705   0.000   5.256
  117        1.552   3.707   0.000   5.259
  118        1.552   3.706   0.000   5.258
  119        1.552   3.705   0.000   5.257
  120        1.552   3.707   0.000   5.259
  121        1.551   3.704   0.000   5.256
  122        1.552   3.706   0.000   5.258
  123        1.552   3.708   0.000   5.260
  124        1.552   3.704   0.000   5.256
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.255
  127        1.552   3.705   0.000   5.257
  128        1.551   3.755   0.000   5.306
  129        1.549   3.749   0.000   5.298
  130        1.550   3.753   0.000   5.303
  131        1.550   3.751   0.000   5.301
  132        1.550   3.752   0.000   5.303
  133        1.550   3.753   0.000   5.303
  134        1.550   3.751   0.000   5.301
  135        1.550   3.753   0.000   5.304
  136        1.550   3.752   0.000   5.302
  137        1.550   3.754   0.000   5.304
  138        1.551   3.760   0.000   5.310
  139        1.550   3.751   0.000   5.301
  140        1.550   3.752   0.000   5.302
  141        1.550   3.752   0.000   5.302
  142        1.550   3.755   0.000   5.305
  143        1.550   3.754   0.000   5.304
  144        1.558   3.634   0.000   5.192
  145        1.554   3.697   0.000   5.250
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.243
  148        1.553   3.691   0.000   5.243
  149        1.553   3.691   0.000   5.244
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.553   3.692   0.000   5.245
  155        1.553   3.691   0.000   5.244
  156        1.553   3.690   0.000   5.243
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.732   0.000   5.287
  162        1.555   3.733   0.000   5.288
  163        1.554   3.731   0.000   5.285
  164        1.555   3.732   0.000   5.287
  165        1.555   3.734   0.000   5.288
  166        1.555   3.733   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.732   0.000   5.287
  170        1.555   3.732   0.000   5.287
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.288
  174        1.555   3.733   0.000   5.288
  175        1.555   3.733   0.000   5.287
  176        1.554   3.699   0.000   5.252
  177        1.553   3.699   0.000   5.252
  178        1.558   3.637   0.000   5.195
  179        1.553   3.698   0.000   5.252
  180        1.553   3.699   0.000   5.252
  181        1.553   3.699   0.000   5.252
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.253
  185        1.554   3.702   0.000   5.256
  186        1.553   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.741   0.000   5.295
  193        1.554   3.740   0.000   5.294
  194        1.554   3.739   0.000   5.292
  195        1.554   3.741   0.000   5.294
  196        1.554   3.741   0.000   5.295
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.742   0.000   5.296
  200        1.554   3.742   0.000   5.296
  201        1.554   3.743   0.000   5.296
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.747   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.741   0.000   5.294
  208        0.451   0.683   5.970   7.104
--------------------------------------------------
tot        237.882 629.154   6.409 873.445



 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  -0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.003   0.005   0.000   0.007
   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   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.003   0.000   0.005
   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   0.007
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000   0.000   0.000   0.000
   84        0.007   0.062   0.000   0.070
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.003
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.006   0.033   0.000   0.038
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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   0.000   0.000   0.000
  143       -0.000   0.000   0.000  -0.000
  144        0.003   0.029   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.002   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   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.003   0.003   0.000   0.006
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.008   0.046   2.651   2.706
--------------------------------------------------
tot          0.039   0.194   2.650   2.883

    FORLOC:  cpu time      0.0418: real time      0.0420
    FORHF :  cpu time    157.1641: real time    157.9103
    FORNL :  cpu time      0.6527: real time      0.6557
    STRESS:  cpu time      2.0396: real time      2.0494
    FORCOR:  cpu time      0.0319: real time      0.0320
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2299.90647  2299.90647  2299.90647
  Ewald  -14319.09100-13273.38322-14497.38638   357.04697  -308.80771   966.31322
  Hartree  8836.69764  9816.85401  8729.15649   230.59146  -206.31560   751.25827
  E(xc)   -3237.40365 -3233.83233 -3236.88880    -1.05441     0.19080     0.04160
  Local  -10578.47766-12578.83078-10277.66458  -589.79917   517.07573 -1713.81546
  n-local  -222.46476  -280.13125  -247.46121    13.55899    -0.85845    -1.03992
  augment   747.39795   752.32415   751.03343    -2.17285     0.34535    -0.57041
  Kinetic 19502.41528 19512.87593 19521.47914    -1.23739    13.59489    -2.20453
  Fock    -3108.45146 -3102.68399 -3108.41802    -1.11683    -1.14605     0.30244
  -------------------------------------------------------------------------------------
  Total     -79.47119   -86.90100   -66.24346     5.81676    14.07897     0.28521
  in kB     -42.01171   -45.93941   -35.01899     3.07498     7.44272     0.15077
  external pressure =      -40.99 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
 -----------------------------------------------------------------------------------------------
   0.363E+01 -.210E+02 0.336E+02   -.391E+01 0.208E+02 -.331E+02   0.216E+00 0.140E+00 -.392E+00
   -.784E+00 -.102E+02 0.232E+02   0.469E+00 0.982E+01 -.228E+02   0.244E+00 0.275E+00 -.320E+00
   -.764E+01 0.212E+02 0.402E+02   0.741E+01 -.214E+02 -.396E+02   0.168E+00 0.163E+00 -.480E+00
   0.220E+01 -.943E+01 0.346E+02   -.246E+01 0.908E+01 -.340E+02   0.196E+00 0.260E+00 -.419E+00
   0.309E+01 -.980E+01 0.354E+02   -.335E+01 0.951E+01 -.348E+02   0.196E+00 0.215E+00 -.438E+00
   0.545E+01 -.547E+01 0.290E+02   -.571E+01 0.516E+01 -.284E+02   0.205E+00 0.226E+00 -.399E+00
   0.280E+01 -.357E+01 0.347E+02   -.317E+01 0.328E+01 -.341E+02   0.285E+00 0.216E+00 -.431E+00
   0.464E+01 -.708E+01 0.328E+02   -.495E+01 0.678E+01 -.323E+02   0.233E+00 0.223E+00 -.418E+00
   0.914E+00 0.291E+01 -.319E+02   -.671E+00 -.260E+01 0.313E+02   -.183E+00 -.237E+00 0.463E+00
   0.149E+01 0.792E+01 -.332E+02   -.123E+01 -.764E+01 0.326E+02   -.205E+00 -.206E+00 0.410E+00
   -.261E+01 0.120E+02 -.314E+02   0.287E+01 -.117E+02 0.308E+02   -.198E+00 -.201E+00 0.449E+00
   -.223E+01 0.794E+01 -.306E+02   0.253E+01 -.762E+01 0.300E+02   -.232E+00 -.237E+00 0.419E+00
   -.643E+01 0.824E+00 -.291E+02   0.673E+01 -.540E+00 0.286E+02   -.232E+00 -.214E+00 0.416E+00
   -.171E+02 0.155E+02 -.696E+02   0.171E+02 -.151E+02 0.687E+02   -.326E-01 -.310E+00 0.749E+00
   -.154E+01 0.115E+02 -.331E+02   0.186E+01 -.111E+02 0.326E+02   -.244E+00 -.260E+00 0.430E+00
   -.438E+01 0.431E+01 -.317E+02   0.464E+01 -.401E+01 0.312E+02   -.200E+00 -.231E+00 0.406E+00
   -.166E+02 -.458E+01 -.660E+01   0.155E+02 0.428E+01 0.571E+01   0.109E+01 0.350E+00 0.925E+00
   -.140E+02 -.789E+01 -.581E+01   0.131E+02 0.714E+01 0.495E+01   0.953E+00 0.825E+00 0.892E+00
   -.137E+02 -.758E+01 -.560E+01   0.129E+02 0.675E+01 0.484E+01   0.869E+00 0.919E+00 0.791E+00
   -.115E+02 -.887E+01 -.375E+01   0.111E+02 0.806E+01 0.315E+01   0.434E+00 0.910E+00 0.622E+00
   -.127E+02 -.753E+01 -.701E+01   0.119E+02 0.683E+01 0.612E+01   0.882E+00 0.784E+00 0.930E+00
   -.135E+02 -.657E+01 -.490E+01   0.127E+02 0.583E+01 0.408E+01   0.892E+00 0.830E+00 0.851E+00
   -.135E+02 -.681E+01 -.536E+01   0.126E+02 0.609E+01 0.460E+01   0.960E+00 0.802E+00 0.784E+00
   0.143E+02 0.816E+01 0.606E+01   -.134E+02 -.740E+01 -.518E+01   -.902E+00 -.845E+00 -.921E+00
   0.140E+02 0.587E+01 0.530E+01   -.131E+02 -.513E+01 -.455E+01   -.898E+00 -.822E+00 -.763E+00
   0.162E+02 0.746E+01 0.963E+01   -.154E+02 -.670E+01 -.897E+01   -.863E+00 -.829E+00 -.676E+00
   0.143E+02 0.107E+02 0.648E+01   -.134E+02 -.977E+01 -.554E+01   -.876E+00 -.104E+01 -.981E+00
   0.135E+02 0.783E+01 0.467E+01   -.126E+02 -.705E+01 -.393E+01   -.957E+00 -.870E+00 -.757E+00
   0.123E+02 0.218E+01 0.284E+01   -.114E+02 -.147E+01 -.198E+01   -.937E+00 -.803E+00 -.902E+00
   0.138E+02 0.770E+01 0.622E+01   -.128E+02 -.691E+01 -.551E+01   -.101E+01 -.877E+00 -.744E+00
   0.133E+02 0.981E+01 0.372E+01   -.123E+02 -.912E+01 -.288E+01   -.100E+01 -.759E+00 -.876E+00
   -.213E+02 -.136E+02 -.211E+02   0.234E+02 0.139E+02 0.206E+02   -.200E+01 -.256E+00 0.583E+00
   -.188E+02 -.177E+02 -.232E+02   0.209E+02 0.181E+02 0.224E+02   -.208E+01 -.352E+00 0.793E+00
   -.254E+02 -.116E+02 -.141E+02   0.274E+02 0.118E+02 0.136E+02   -.193E+01 -.222E+00 0.527E+00
   -.217E+02 -.624E+01 -.250E+02   0.238E+02 0.641E+01 0.243E+02   -.208E+01 -.162E+00 0.729E+00
   -.208E+02 -.116E+02 -.208E+02   0.228E+02 0.119E+02 0.201E+02   -.197E+01 -.256E+00 0.743E+00
   -.205E+02 -.142E+02 -.195E+02   0.226E+02 0.145E+02 0.189E+02   -.205E+01 -.378E+00 0.618E+00
   -.191E+02 -.129E+02 -.186E+02   0.212E+02 0.132E+02 0.179E+02   -.207E+01 -.297E+00 0.716E+00
   -.192E+02 -.105E+02 -.205E+02   0.213E+02 0.108E+02 0.198E+02   -.207E+01 -.337E+00 0.664E+00
   0.279E+02 0.872E+01 0.197E+02   -.305E+02 -.929E+01 -.192E+02   0.247E+01 0.554E+00 -.493E+00
   0.222E+02 0.125E+02 0.208E+02   -.243E+02 -.127E+02 -.200E+02   0.201E+01 0.232E+00 -.855E+00
   0.212E+02 0.141E+02 0.213E+02   -.232E+02 -.144E+02 -.206E+02   0.199E+01 0.281E+00 -.685E+00
   0.214E+02 0.137E+02 0.201E+02   -.234E+02 -.140E+02 -.196E+02   0.194E+01 0.276E+00 -.549E+00
   -.274E-01 0.954E+01 0.237E+02   -.295E+01 -.103E+02 -.226E+02   0.290E+01 0.773E+00 -.118E+01
   0.208E+02 0.113E+02 0.193E+02   -.228E+02 -.116E+02 -.188E+02   0.191E+01 0.302E+00 -.596E+00
   0.208E+02 0.118E+02 0.208E+02   -.228E+02 -.120E+02 -.202E+02   0.201E+01 0.243E+00 -.709E+00
   0.204E+02 0.127E+02 0.199E+02   -.225E+02 -.130E+02 -.192E+02   0.203E+01 0.293E+00 -.688E+00
   -.867E+01 0.424E+01 -.268E+02   0.111E+02 -.434E+01 0.241E+02   -.241E+01 0.102E+00 0.260E+01
   0.571E+01 0.185E+01 -.411E+02   -.263E+01 -.245E+01 0.384E+02   -.303E+01 0.586E+00 0.266E+01
   -.104E+02 0.133E+02 -.276E+02   0.127E+02 -.130E+02 0.249E+02   -.227E+01 -.302E+00 0.272E+01
   -.100E+02 0.957E+01 -.304E+02   0.123E+02 -.938E+01 0.274E+02   -.224E+01 -.199E+00 0.296E+01
   -.932E+01 0.794E+01 -.293E+02   0.116E+02 -.774E+01 0.265E+02   -.220E+01 -.198E+00 0.279E+01
   -.141E+02 0.739E+01 -.336E+02   0.159E+02 -.735E+01 0.303E+02   -.172E+01 -.519E-01 0.327E+01
   -.795E+01 0.113E+02 -.288E+02   0.103E+02 -.110E+02 0.259E+02   -.231E+01 -.278E+00 0.283E+01
   -.866E+01 0.107E+02 -.281E+02   0.109E+02 -.104E+02 0.254E+02   -.222E+01 -.329E+00 0.272E+01
   0.127E+02 -.144E+02 0.303E+02   -.150E+02 0.141E+02 -.275E+02   0.231E+01 0.291E+00 -.279E+01
   0.104E+02 -.976E+01 0.265E+02   -.127E+02 0.955E+01 -.238E+02   0.224E+01 0.212E+00 -.270E+01
   0.103E+02 -.331E+01 0.297E+02   -.126E+02 0.291E+01 -.268E+02   0.231E+01 0.394E+00 -.291E+01
   0.827E+01 -.101E+02 0.313E+02   -.107E+02 0.976E+01 -.286E+02   0.241E+01 0.357E+00 -.265E+01
   0.425E+01 -.173E+02 0.284E+02   -.652E+01 0.169E+02 -.257E+02   0.222E+01 0.440E+00 -.269E+01
   0.823E+01 -.881E+01 0.280E+02   -.106E+02 0.857E+01 -.251E+02   0.231E+01 0.253E+00 -.280E+01
   0.968E+01 -.654E+01 0.295E+02   -.119E+02 0.630E+01 -.266E+02   0.214E+01 0.236E+00 -.281E+01
   0.898E+01 -.101E+02 0.305E+02   -.112E+02 0.980E+01 -.276E+02   0.216E+01 0.273E+00 -.290E+01
   0.276E+01 -.262E+02 0.586E+01   -.595E+01 0.244E+02 -.380E+01   0.313E+01 0.170E+01 -.202E+01
   -.277E+01 -.124E+02 -.172E+02   -.789E+00 0.105E+02 0.195E+02   0.350E+01 0.187E+01 -.230E+01
   -.113E+01 -.177E+02 -.142E+02   -.226E+01 0.157E+02 0.162E+02   0.333E+01 0.205E+01 -.198E+01
   -.103E+01 -.210E+02 -.134E+02   -.253E+01 0.187E+02 0.155E+02   0.349E+01 0.225E+01 -.201E+01
   -.871E+00 -.220E+02 -.129E+02   -.250E+01 0.198E+02 0.149E+02   0.331E+01 0.218E+01 -.196E+01
   0.809E+00 -.184E+02 -.153E+02   -.421E+01 0.163E+02 0.174E+02   0.334E+01 0.211E+01 -.202E+01
   -.703E+00 -.175E+02 -.129E+02   -.282E+01 0.154E+02 0.150E+02   0.347E+01 0.208E+01 -.203E+01
   -.259E+00 -.204E+02 -.132E+02   -.318E+01 0.183E+02 0.153E+02   0.338E+01 0.209E+01 -.204E+01
   0.197E+01 0.182E+02 0.148E+02   0.149E+01 -.161E+02 -.168E+02   -.339E+01 -.206E+01 0.195E+01
   0.548E+00 0.186E+02 0.124E+02   0.284E+01 -.163E+02 -.144E+02   -.332E+01 -.223E+01 0.197E+01
   0.162E+02 0.322E+02 0.245E+02   -.130E+02 -.300E+02 -.265E+02   -.314E+01 -.216E+01 0.188E+01
   0.905E+00 0.192E+02 0.134E+02   0.259E+01 -.173E+02 -.154E+02   -.342E+01 -.189E+01 0.201E+01
   -.530E+00 0.174E+02 0.150E+02   0.397E+01 -.152E+02 -.170E+02   -.338E+01 -.208E+01 0.201E+01
   -.161E+00 0.191E+02 0.999E+01   0.364E+01 -.170E+02 -.121E+02   -.342E+01 -.208E+01 0.203E+01
   -.238E+01 0.240E+02 0.167E+02   0.564E+01 -.217E+02 -.186E+02   -.322E+01 -.229E+01 0.179E+01
   0.581E+00 0.197E+02 0.145E+02   0.281E+01 -.174E+02 -.165E+02   -.333E+01 -.226E+01 0.194E+01
   0.692E+02 0.672E+02 -.164E+02   -.820E+02 -.804E+02 0.227E+02   0.104E+02 0.107E+02 -.514E+01
   0.670E+02 0.663E+02 -.196E+02   -.798E+02 -.789E+02 0.259E+02   0.104E+02 0.103E+02 -.516E+01
   0.659E+02 0.686E+02 -.165E+02   -.787E+02 -.811E+02 0.229E+02   0.104E+02 0.102E+02 -.520E+01
   0.663E+02 0.683E+02 -.185E+02   -.792E+02 -.808E+02 0.249E+02   0.104E+02 0.102E+02 -.525E+01
   -.256E+02 0.894E+02 -.355E+02   0.934E+01 -.102E+03 0.425E+02   0.133E+02 0.106E+02 -.569E+01
   0.631E+02 0.660E+02 -.194E+02   -.757E+02 -.787E+02 0.259E+02   0.102E+02 0.104E+02 -.531E+01
   0.655E+02 0.645E+02 -.190E+02   -.785E+02 -.770E+02 0.255E+02   0.105E+02 0.102E+02 -.532E+01
   0.653E+02 0.670E+02 -.201E+02   -.782E+02 -.795E+02 0.266E+02   0.105E+02 0.102E+02 -.529E+01
   -.666E+02 -.674E+02 0.158E+02   0.796E+02 0.800E+02 -.222E+02   -.105E+02 -.103E+02 0.516E+01
   -.656E+02 -.754E+02 0.149E+02   0.786E+02 0.875E+02 -.214E+02   -.106E+02 -.978E+01 0.527E+01
   -.697E+02 -.655E+02 0.201E+02   0.827E+02 0.778E+02 -.262E+02   -.106E+02 -.997E+01 0.489E+01
   -.697E+02 -.535E+02 0.884E+01   0.826E+02 0.659E+02 -.148E+02   -.105E+02 -.101E+02 0.489E+01
   -.645E+02 -.642E+02 0.186E+02   0.773E+02 0.767E+02 -.250E+02   -.104E+02 -.101E+02 0.521E+01
   -.643E+02 -.719E+02 0.213E+02   0.771E+02 0.851E+02 -.279E+02   -.103E+02 -.107E+02 0.537E+01
   -.619E+02 -.695E+02 0.243E+02   0.746E+02 0.822E+02 -.311E+02   -.103E+02 -.104E+02 0.554E+01
   -.635E+02 -.635E+02 0.198E+02   0.764E+02 0.760E+02 -.266E+02   -.104E+02 -.101E+02 0.550E+01
   -.305E+02 -.600E+02 -.844E+02   0.372E+02 0.679E+02 0.101E+03   -.549E+01 -.639E+01 -.132E+02
   -.127E+02 -.518E+02 -.111E+03   0.167E+02 0.604E+02 0.128E+03   -.320E+01 -.698E+01 -.144E+02
   -.356E+02 -.440E+02 -.898E+02   0.429E+02 0.517E+02 0.105E+03   -.598E+01 -.625E+01 -.127E+02
   -.318E+02 -.502E+02 -.907E+02   0.386E+02 0.580E+02 0.106E+03   -.556E+01 -.635E+01 -.127E+02
   -.318E+02 -.524E+02 -.917E+02   0.388E+02 0.601E+02 0.108E+03   -.569E+01 -.631E+01 -.129E+02
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 -----------------------------------------------------------------------------------------------
   0.121E+01 -.247E+01 0.209E+01   0.128E-12 -.213E-13 0.391E-13   -.896E+00 0.212E+01 -.178E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59288      2.65087      4.98437         0.002106     -0.007777      0.003771
      1.59769     -1.02487     11.89375        -0.002990     -0.016009      0.000780
      1.81289     10.18552      4.99826        -0.011438     -0.023390      0.005983
     -0.18541      6.48933     11.88012        -0.003132     -0.013102      0.003612
     10.91876      2.62984      5.00018        -0.004444     -0.010778      0.004153
      8.93296     -1.02217     11.87170        -0.004826     -0.013825      0.008932
      9.10282     10.12671      5.01141         0.000110     -0.007991      0.004896
      7.12708      6.49850     11.85585        -0.005820     -0.013586      0.006917
     -0.05656      1.24563      1.87217         0.003849      0.013174     -0.008626
     -2.02428     -2.42399      8.77016         0.002430      0.012293     -0.008049
     -1.86190      8.74410      1.87406         0.001370      0.016145     -0.003775
     -3.83389      5.10921      8.75839         0.004401      0.012773     -0.005680
      7.27763      1.22730      1.89917         0.001917      0.011559     -0.006954
      5.30748     -2.38673      8.72267         0.002802      0.014868      0.002952
      5.47559      8.76072      1.87364         0.004404      0.009947     -0.005774
      3.47955      5.10316      8.76508         0.003304      0.011716     -0.006429
      1.86142     -5.26611     12.34515        -0.009400     -0.003098      0.000989
      2.04051      5.95324      5.45986         0.002073     -0.017690      0.000033
      0.05719      2.29977     12.32749        -0.026350     -0.001338      0.004523
     11.19444     -1.59413      5.44939         0.001624      0.010377      0.005938
      9.18062     -5.23589     12.33295        -0.005930      0.004687      0.000503
      9.36722      5.94229      5.45477        -0.001016      0.000428     -0.005275
      7.38002      2.28022     12.33533        -0.021034     -0.002638     -0.006122
     -0.30331      5.45381      1.42172         0.017574     -0.004845     -0.006658
     -2.28155      1.81574      8.30451         0.002958      0.005774      0.017298
     -2.12326     12.95357      1.39501        -0.016274      0.013604      0.008927
     -4.09904      9.29570      8.30645         0.000427     -0.005094      0.001596
      7.01536      5.44572      1.43173         0.027875      0.003772      0.002931
      5.03888      1.78641      8.30772         0.001743     -0.010697     -0.000511
      5.22684     12.95563      1.41975         0.007107      0.004141     -0.009471
      3.22681      9.33930      8.29962         0.005860      0.003503      0.005636
      3.82937      5.39007      1.16427        -0.011037      0.001042      0.004130
      1.84309      1.74443      8.05443         0.001760      0.000176      0.017909
      2.03005     12.89429      1.15436        -0.000830     -0.008046      0.010068
      0.02941      9.29355      8.04330         0.002066     -0.001093      0.003699
     11.15590      5.38387      1.16878        -0.008880      0.005065     -0.002178
      9.19038      1.73800      8.06265         0.005731      0.002133      0.007925
      9.34719     12.90727      1.15516        -0.009265     -0.007004     -0.009844
      7.36515      9.23749      8.06072         0.000786      0.001935      0.002413
     -0.28326     -1.50086      5.71467        -0.010441     -0.006833      0.000462
     -2.27890     -5.16642     12.57302         0.000679     -0.005723     -0.010919
     -2.09290      6.01428      5.70824         0.001942      0.001029     -0.006521
     -4.08142      2.33984     12.58471         0.012905     -0.011238      0.007342
      7.11557     -1.51731      5.71921        -0.017990      0.006357      0.010333
      5.04694     -5.17962     12.59774        -0.002633      0.004249     -0.003637
      5.22836      5.99510      5.72062        -0.001528     -0.002467     -0.003113
      3.24526      2.35123     12.58493         0.013724     -0.008560     -0.008672
      3.77318      2.41126      1.04956         0.004685     -0.000772     -0.015308
      1.75249     -1.26010      8.01906         0.010561     -0.011614     -0.012331
      1.97405      9.92116      1.05830         0.010221     -0.002063     -0.002641
     -0.01154      6.30165      7.94292        -0.000579     -0.003826      0.000256
     11.10726      2.39871      1.06808         0.001761      0.007629      0.001595
      9.18923     -1.24810      7.95938        -0.007533     -0.000335     -0.008514
      9.30055      9.92242      1.06110        -0.004672      0.002944     -0.007885
      7.32077      6.25888      7.94750        -0.003600      0.004235     -0.009118
     -0.23882      1.48176      5.81895         0.001616     -0.005511     -0.005494
     -2.22464     -2.18412     12.68702        -0.008283      0.003323     -0.004328
     -2.05025      8.99729      5.81213        -0.005979     -0.007241      0.002910
     -4.02861      5.31517     12.68362         0.000606     -0.005841     -0.006687
      7.09531      1.46119      5.82849         0.000598     -0.006371     -0.012359
      5.09419     -2.19383     12.70079         0.004052      0.009879     -0.007418
      5.27977      8.98252      5.81995        -0.004520     -0.005462      0.003813
      3.29156      5.33362     12.67966         0.004383     -0.000558     -0.001192
      3.62857     -0.21081      2.67316         0.004216      0.004701      0.012995
      1.61411     -3.86551      9.63924        -0.006213     -0.001927      0.007200
      1.83820      7.31359      2.72659         0.003536      0.011874     -0.002071
     -0.13958      3.68509      9.60407        -0.005917     -0.004404      0.010603
     10.96323     -0.21314      2.72762         0.003860     -0.001815     -0.002984
      8.99073     -3.85939      9.61435        -0.001636      0.000424      0.007471
      9.16129      7.31042      2.72754         0.002051     -0.003602      0.004730
      7.18051      3.64680      9.61385        -0.002763      0.002158      0.013071
     -0.09880      4.09047      4.15128         0.002714      0.012758     -0.004269
     -2.08202      0.42914     11.02507         0.013560     -0.004792     -0.003708
     -1.94096     11.59445      4.12362        -0.003214      0.007343     -0.013845
     -3.88764      7.92871     11.02799         0.007002      0.005078     -0.004817
      7.22225      4.07452      4.15897         0.000512      0.014509      0.003459
      5.23642      0.41689     11.03508        -0.001179      0.003163      0.006557
      5.47733     11.58243      4.13993        -0.023805      0.013354      0.005601
      3.43695      7.94721     11.02114         0.002073     -0.013922     -0.002409
     -1.79555     -1.95902      5.83255        -0.002464      0.016155      0.015624
     -3.79988     -5.60928     12.70584        -0.002917      0.000732     -0.002503
     -3.61513      5.57385      5.83718         0.002487      0.003041      0.002822
     -5.60397      1.90346     12.71737         0.002482      0.000281     -0.002008
      5.61167     -1.98788      5.89725         0.019854      0.022180      0.011229
      3.52885     -5.63442     12.73127        -0.002632      0.000107      0.000762
      3.70353      5.56286      5.85233         0.010803      0.007221     -0.004087
      1.72101      1.91971     12.71657         0.006725      0.000087     -0.001661
      5.35214      5.82839      1.04013        -0.011846      0.005501     -0.004534
      3.37172      2.15810      7.92253         0.007471      0.006065     -0.009944
      3.55618     13.32131      1.04044        -0.002309      0.000779     -0.015367
      1.55685      9.72242      7.92565        -0.001487      0.000056     -0.004650
     12.67868      5.82398      1.03894        -0.009386      0.003190     -0.002396
     10.70417      2.20236      7.92215         0.012725      0.004168     -0.000307
     10.86782     13.34553      1.00932         0.006036      0.005043      0.000596
      8.88755      9.66888      7.91808         0.000416     -0.001465      0.001033
      3.87765      1.35146      2.26433         0.001889     -0.003933     -0.004957
      1.78645     -2.27937      9.27129         0.006047     -0.002151      0.001947
      2.10278      8.86904      2.28209        -0.004283      0.003705     -0.012395
      0.11010      5.24806      9.17001         0.012972     -0.010735     -0.007562
     11.22329      1.34760      2.29557        -0.000823      0.002316     -0.001157
      9.28914     -2.30556      9.18153         0.008936      0.001214      0.002051
      9.41586      8.86891      2.28608         0.003677      0.000601     -0.002089
      7.44780      5.20121      9.16659         0.005985     -0.001032     -0.006474
     -0.35865      2.53366      4.59452        -0.005781      0.002442     -0.003041
     -2.33640     -1.13103     11.46148        -0.001826      0.002490      0.003080
     -2.19425     10.04345      4.58194        -0.012961     -0.003594     -0.002434
     -4.16035      6.37351     11.46663        -0.008033      0.010375     -0.004252
      6.97214      2.51770      4.60646         0.000976      0.004366      0.001853
      4.97277     -1.13913     11.47772         0.000238     -0.001427      0.004903
      5.18811     10.03151      4.58824        -0.009343      0.006595      0.000862
      3.17468      6.38518     11.45207        -0.006736      0.002082      0.005106
      5.03224      2.31541      0.10176        -0.001755      0.002775     -0.014767
      3.06101     -1.43246      7.14650         0.021332     -0.000069      0.008534
      3.22330      9.85629      0.09098        -0.007374     -0.003037     -0.009135
      1.23943      6.22148      6.97870        -0.008913     -0.000428     -0.005347
     12.35813      2.31534      0.10357         0.002406      0.000378     -0.006824
     10.43442     -1.34011      6.99081        -0.000710      0.010500      0.001396
     10.55253      9.83760      0.09982        -0.000331      0.002724     -0.002616
      8.56841      6.19324      6.97812        -0.007332      0.002322     -0.002894
     -1.49083      1.55699      6.77990         0.000798      0.001929      0.007932
     -3.47312     -2.10155     13.65533         0.013059     -0.003240      0.004730
     -3.29671      9.06426      6.78218        -0.000495     -0.004715      0.013418
     -5.28089      5.37936     13.64512         0.003659      0.003397      0.007929
      5.83776      1.52608      6.78542         0.007811     -0.004242      0.005038
      3.84824     -2.11222     13.67041         0.007414     -0.008164      0.001524
      4.01985      9.07807      6.77181        -0.000236     -0.001358      0.008983
      2.04051      5.41177     13.64383         0.007083     -0.001751      0.003064
      4.85167     -1.08657      2.07351        -0.012853      0.010155     -0.015005
      2.84542     -4.69313      8.97047        -0.009126     -0.010848      0.010001
      3.04894      6.42905      2.10137        -0.006884      0.003297      0.010160
      1.08086      2.80904      8.98192        -0.007728     -0.002885      0.001658
     12.18032     -1.08799      2.10149        -0.003182     -0.005324     -0.006601
     10.19964     -4.76025      9.00914        -0.007513     -0.003147     -0.000639
     10.37646      6.42818      2.10456        -0.006742      0.000252      0.002821
      8.39921      2.75827      9.01144        -0.006171      0.001485      0.007389
     -1.31481      4.97421      4.76759         0.009778      0.002851      0.003977
     -3.30462      1.29562     11.65065         0.003564     -0.003659     -0.010938
      0.49223     -2.52975      4.76497        -0.024626     -0.010642     -0.028991
     -5.09678      8.82607     11.64076         0.003027     -0.000773      0.003199
      6.00241      4.95038      4.78144         0.004437      0.010211     -0.000618
      4.02168      1.30342     11.65202         0.008305      0.000071     -0.002036
      4.29249     12.49889      4.76062        -0.011541     -0.000942      0.006583
      2.22564      8.82347     11.65394         0.004707     -0.002139     -0.002745
      3.73950     -0.23425      4.26721         0.036295     -0.012352      0.007545
      1.73071     -3.94944     11.22349         0.004045     -0.008190      0.001175
      1.93327      7.26447      4.31791        -0.000850     -0.000758     -0.007900
     -0.05199      3.62300     11.19611         0.006138     -0.008787     -0.001957
     11.05093     -0.27454      4.31919         0.000917      0.001971     -0.000705
      9.05998     -3.91156     11.20707         0.002355     -0.009880      0.005636
      9.25335      7.26061      4.31977         0.003591     -0.004230     -0.003211
      7.25835      3.60210     11.20593         0.006726     -0.008036      0.008059
     -0.18330      4.13741      2.55880        -0.005147      0.002631      0.000396
     -2.16719      0.49339      9.43386        -0.005695     -0.004145      0.008686
     -2.03480     11.63898      2.53451        -0.015408     -0.009672      0.014781
     -3.97273      7.97375      9.43546        -0.003655      0.001450      0.001173
      7.12580      4.12725      2.56742        -0.002740     -0.003344      0.004842
      5.15211      0.47024      9.44331         0.002222      0.001263      0.007322
      5.37784     11.63324      2.54797        -0.015258     -0.000346      0.005430
      3.34486      8.01595      9.43023        -0.006517      0.001766      0.007094
      3.67938      3.87938      1.72587        -0.002128     -0.008927     -0.000222
      1.66672      0.23974      8.62693         0.007417     -0.013474     -0.010275
      1.86764     11.39132      1.73242        -0.002661     -0.011033     -0.004495
     -0.12376      7.77885      8.60202         0.005135     -0.003989     -0.004682
     11.00914      3.87295      1.73428         0.002417      0.004783     -0.004078
      9.08453      0.22431      8.62653         0.007959     -0.003878      0.007874
      9.20173     11.39781      1.72198         0.002842      0.014356     -0.002626
      7.21402      7.72691      8.62478        -0.000797      0.002754     -0.008054
     -0.13316      0.00927      5.15221        -0.007151     -0.010344      0.003926
     -2.13139     -3.65444     12.01132        -0.000980     -0.006777      0.009645
     -1.94023      7.52501      5.14416         0.000786     -0.002302      0.008134
     -3.92358      3.84574     12.01235        -0.010370     -0.015315     -0.011259
      7.22118     -0.00414      5.15076         0.005050     -0.001583      0.014098
      5.18739     -3.66817     12.03657        -0.001270     -0.001952      0.006123
      5.37843      7.50632      5.15958        -0.005449     -0.012664      0.004557
      3.39872      3.85961     12.01520        -0.005665      0.002282      0.004863
      1.30551      4.55292      4.73512        -0.003680      0.000989     -0.005812
     -0.67934      0.89945     11.60628        -0.004939      0.003542     -0.000725
     -0.51987     12.04177      4.68785        -0.011799      0.042472      0.007433
     -2.47940      8.37484     11.61596        -0.001562     -0.000045      0.002631
      8.62883      4.54346      4.73177         0.001519      0.004618     -0.004388
      6.64260      0.87969     11.61465        -0.000161      0.000874     -0.008019
      6.88901     12.02716      4.72040        -0.006823      0.002859     -0.003396
      4.84396      8.40355     11.60334        -0.002180      0.003565     -0.000838
      2.22322     -0.68147      2.10561         0.017157     -0.004061      0.026552
      0.21842     -4.34818      9.05464         0.000715      0.000146      0.002369
      0.43029      6.85291      2.14943         0.001744     -0.000718      0.003780
     -1.54257      3.21615      9.02332         0.005347     -0.005109     -0.001376
      9.55937     -0.67816      2.14436        -0.005003      0.005876      0.001891
      7.58509     -4.30443      9.01925         0.006145      0.002697      0.003733
      7.75368      6.84431      2.15537         0.005581      0.002818      0.006668
      5.77685      3.18609      9.02793         0.005525      0.000282     -0.001695
      1.15775      1.77718      6.58429         0.010387      0.000978     -0.005562
     -0.82654     -1.88820     13.45208        -0.001732     -0.007141     -0.007582
     -0.65425      9.31685      6.56970         0.001902     -0.007493     -0.001059
     -2.62950      5.61616     13.44437         0.015300     -0.007288     -0.007318
      8.48684      1.76447      6.60126         0.001247      0.000783     -0.001614
      6.49536     -1.89479     13.45915         0.002007     -0.010047      0.003679
      6.67094      9.27313      6.59544         0.000053      0.001687      0.007469
      4.68374      5.63768     13.44735         0.004935     -0.002227      0.018518
      2.37746      2.11694      0.28405        -0.004597      0.006976     -0.002622
      0.39119     -1.53738      7.18825         0.009587     -0.001685     -0.018793
      0.57679      9.61772      0.29614         0.006373      0.009241      0.012445
     -1.40505      5.98712      7.17744         0.001270      0.001485     -0.003980
      9.71031      2.09651      0.30625        -0.002351      0.004725     -0.002327
      7.80713     -1.53838      7.18218         0.001610      0.010998     -0.002117
      7.90289      9.62668      0.29614        -0.000565      0.003574      0.002534
      5.92179      5.95937      7.18703        -0.003095      0.006389     -0.003747
      3.84510     -1.56498      5.49158        -0.009212     -0.005719     -0.037181
 -----------------------------------------------------------------------------------
    total drift:                                0.082051     -0.038594     -0.008294


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.83496141 eV

  energy  without entropy=    -2156.83496141  energy(sigma->0) =    -2156.83496141

 d Force = 0.1082255E-02[ 0.640E-03, 0.152E-02]  d Energy = 0.1081449E-02 0.806E-06
 d Force = 0.1858305E+01[ 0.186E+01, 0.186E+01]  d Ewald  = 0.1858305E+01 0.395E-06


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


    POTLOK:  cpu time      1.5787: real time      1.5845


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.001081  1 .order   -0.001082   -0.001525   -0.000640
  (g-gl).g = 0.391E-02      g.g   = 0.394E-02  gl.gl    = 0.327E-02
 g(Force)  = 0.394E-02   g(Stress)= 0.000E+00 ortho     = 0.217E-04
 gamma     =   1.19492
 trial     =   0.38472
 opt step  =   0.66258  (harmonic =   0.66258) maximal distance =0.00318007
 next E    = -2156.835193   (d E  =  -0.00131)


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


    WAVPRE:  cpu time      0.0201: real time      0.0422
    FEWALD:  cpu time      0.0107: real time      0.0107
    ORTHCH:  cpu time      0.6671: real time      0.6714
    POTLOK:  cpu time      1.5765: real time      1.5823
    EDDIAG:  cpu time     82.2104: real time     82.6043
    CHARGE:  cpu time      0.2209: real time      0.2219
 writing wavefunctions
     LOOP+:  cpu time   2396.7491: real time   2416.4358


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




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


    POTLOK:  cpu time      0.0561: real time      0.0572
    SETDIJ:  cpu time      1.5207: real time      1.5271
    TRIAL :  cpu time     84.9045: real time     85.3649
    CORREC:  cpu time     84.4132: real time     84.8692
    CHARGE:  cpu time      0.2226: real time      0.2240
    --------------------------------------------
      LOOP:  cpu time    171.1332: real time    172.0588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2029989E-01  (-0.1717420E-01)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4696054 magnetization       2.2135329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.54033210
  -Hartree energ DENC   =    -27382.14512497
  -exchange      EXHF   =      4798.99115511
  -V(xc)+E(xc)   XCENC  =      1949.62347988
  PAW double counting   =    316808.35021464  -315977.70705464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11003.77088867
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.81466060 eV

  energy without entropy =    -2156.81466060  energy(sigma->0) =    -2156.81466060
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0550: real time      0.0554
    SETDIJ:  cpu time      1.5231: real time      1.5291
    TRIAL :  cpu time     94.7134: real time     95.2227
    CORREC:  cpu time     84.1967: real time     84.6449
    CHARGE:  cpu time      0.2221: real time      0.2235
    --------------------------------------------
      LOOP:  cpu time    180.7116: real time    181.6953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1717416E-01  (-0.2764896E-02)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4713809 magnetization       2.2135731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.54033210
  -Hartree energ DENC   =    -27380.92823352
  -exchange      EXHF   =      4798.96569461
  -V(xc)+E(xc)   XCENC  =      1949.61020839
  PAW double counting   =    316795.57002697  -315964.92185313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.97123613
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83183475 eV

  energy without entropy =    -2156.83183475  energy(sigma->0) =    -2156.83183475
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0535: real time      0.0539
    SETDIJ:  cpu time      1.5224: real time      1.5282
    TRIAL :  cpu time    122.5150: real time    123.1338
    CORREC:  cpu time     91.6807: real time     92.1611
    CHARGE:  cpu time      0.2241: real time      0.2253
    --------------------------------------------
      LOOP:  cpu time    215.9969: real time    217.1164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2764893E-02  (-0.4632674E-03)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4711279 magnetization       2.2135247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.54033210
  -Hartree energ DENC   =    -27381.36794752
  -exchange      EXHF   =      4798.99061365
  -V(xc)+E(xc)   XCENC  =      1949.62367317
  PAW double counting   =    316787.41426899  -315956.77662885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.56213716
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83459964 eV

  energy without entropy =    -2156.83459964  energy(sigma->0) =    -2156.83459964
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0554: real time      0.0559
    SETDIJ:  cpu time      1.5221: real time      1.5288
    TRIAL :  cpu time     85.3726: real time     86.0767
    CORREC:  cpu time     84.1657: real time     84.5771
    CHARGE:  cpu time      0.2219: real time      0.2229
    --------------------------------------------
      LOOP:  cpu time    171.3388: real time    172.4853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4632675E-03  (-0.9608180E-04)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4708266 magnetization       2.2134952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.54033210
  -Hartree energ DENC   =    -27381.43673563
  -exchange      EXHF   =      4798.98594102
  -V(xc)+E(xc)   XCENC  =      1949.62185580
  PAW double counting   =    316784.47660433  -315953.84050745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.48577905
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83506291 eV

  energy without entropy =    -2156.83506291  energy(sigma->0) =    -2156.83506291
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0570: real time      0.0573
    SETDIJ:  cpu time      1.5223: real time      1.5277
    TRIAL :  cpu time     86.0586: real time     86.4832
    CORREC:  cpu time     84.1065: real time     84.5391
    CHARGE:  cpu time      0.2231: real time      0.2241
    --------------------------------------------
      LOOP:  cpu time    171.9687: real time    172.8441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9608230E-04  (-0.2310472E-04)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4709295 magnetization       2.2135044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.54033210
  -Hartree energ DENC   =    -27381.38161805
  -exchange      EXHF   =      4798.98063229
  -V(xc)+E(xc)   XCENC  =      1949.61934205
  PAW double counting   =    316783.33120963  -315952.69397280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.53431018
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83515899 eV

  energy without entropy =    -2156.83515899  energy(sigma->0) =    -2156.83515899
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0570: real time      0.0573
    SETDIJ:  cpu time      1.5194: real time      1.5256
    TRIAL :  cpu time     84.3587: real time     84.7627
    CORREC:  cpu time     84.1526: real time     84.5551
    CHARGE:  cpu time      0.2236: real time      0.2246
    --------------------------------------------
      LOOP:  cpu time    170.3154: real time    171.1327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2310490E-04  (-0.7477271E-05)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4710366 magnetization       2.2135043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.54033210
  -Hartree energ DENC   =    -27381.38587006
  -exchange      EXHF   =      4798.98181767
  -V(xc)+E(xc)   XCENC  =      1949.61998599
  PAW double counting   =    316783.44030804  -315952.80341777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.53156403
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83518210 eV

  energy without entropy =    -2156.83518210  energy(sigma->0) =    -2156.83518210
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0555: real time      0.0558
    SETDIJ:  cpu time      1.5198: real time      1.5251
    TRIAL :  cpu time     84.2601: real time     84.6561
    CORREC:  cpu time     84.0297: real time     84.4474
    CHARGE:  cpu time      0.2218: real time      0.2228
    --------------------------------------------
      LOOP:  cpu time    170.0879: real time    170.9199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7477312E-05  (-0.3700000E-05)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4710457 magnetization       2.2134919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.54033210
  -Hartree energ DENC   =    -27381.40505654
  -exchange      EXHF   =      4798.98329469
  -V(xc)+E(xc)   XCENC  =      1949.62075376
  PAW double counting   =    316783.57283609  -315952.93631504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.51426060
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83518958 eV

  energy without entropy =    -2156.83518958  energy(sigma->0) =    -2156.83518958
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0553: real time      0.0557
    SETDIJ:  cpu time      1.5218: real time      1.5272
    TRIAL :  cpu time     84.2412: real time     84.6411
    CORREC:  cpu time     84.2142: real time     84.6184
    CHARGE:  cpu time      0.2216: real time      0.2225
    --------------------------------------------
      LOOP:  cpu time    170.2553: real time    171.0888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3700315E-05  (-0.2136323E-05)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4710164 magnetization       2.2134781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.54033210
  -Hartree energ DENC   =    -27381.41001155
  -exchange      EXHF   =      4798.98325320
  -V(xc)+E(xc)   XCENC  =      1949.62073946
  PAW double counting   =    316783.36358768  -315952.72707196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.50924819
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83519328 eV

  energy without entropy =    -2156.83519328  energy(sigma->0) =    -2156.83519328
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0576
    SETDIJ:  cpu time      1.5189: real time      1.5243
    TRIAL :  cpu time     84.2058: real time     84.6256
    CORREC:  cpu time     84.2252: real time     84.6371
    CHARGE:  cpu time      0.2212: real time      0.2223
    --------------------------------------------
      LOOP:  cpu time    170.2393: real time    171.0797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2136397E-05  (-0.1241416E-05)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4710239 magnetization       2.2134711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.54033210
  -Hartree energ DENC   =    -27381.40592359
  -exchange      EXHF   =      4798.98277141
  -V(xc)+E(xc)   XCENC  =      1949.62048612
  PAW double counting   =    316782.92988551  -315952.29322961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.51274333
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83519541 eV

  energy without entropy =    -2156.83519541  energy(sigma->0) =    -2156.83519541
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0558: real time      0.0562
    SETDIJ:  cpu time      1.5220: real time      1.5273
    TRIAL :  cpu time     84.2375: real time     84.6441
    CORREC:  cpu time     84.3157: real time     84.7246
    CHARGE:  cpu time      0.2304: real time      0.2329
    --------------------------------------------
      LOOP:  cpu time    170.3734: real time    171.1993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1241545E-05  (-0.9840633E-06)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4710461 magnetization       2.2134652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.54033210
  -Hartree energ DENC   =    -27381.40801307
  -exchange      EXHF   =      4798.98299302
  -V(xc)+E(xc)   XCENC  =      1949.62058428
  PAW double counting   =    316782.64851128  -315952.01182360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.51100665
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83519665 eV

  energy without entropy =    -2156.83519665  energy(sigma->0) =    -2156.83519665
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0569
    SETDIJ:  cpu time      1.5227: real time      1.5282
    TRIAL :  cpu time     84.3233: real time     84.7338
    CORREC:  cpu time     84.1803: real time     84.6091
    CHARGE:  cpu time      0.2204: real time      0.2214
    --------------------------------------------
      LOOP:  cpu time    170.3042: real time    171.1633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9842624E-06  (-0.1141130E-05)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4710486 magnetization       2.2134508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.54033210
  -Hartree energ DENC   =    -27381.41275680
  -exchange      EXHF   =      4798.98337170
  -V(xc)+E(xc)   XCENC  =      1949.62076517
  PAW double counting   =    316782.50948343  -315951.87288168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.50673752
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83519764 eV

  energy without entropy =    -2156.83519764  energy(sigma->0) =    -2156.83519764
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0568
    SETDIJ:  cpu time      1.5264: real time      1.5318
    TRIAL :  cpu time     84.2980: real time     84.7100
    CORREC:  cpu time     84.1049: real time     84.5291
    CHARGE:  cpu time      0.2235: real time      0.2244
    --------------------------------------------
      LOOP:  cpu time    170.2102: real time    171.0656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1141288E-05  (-0.1528510E-05)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4710222 magnetization       2.2134238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.54033210
  -Hartree energ DENC   =    -27381.41391338
  -exchange      EXHF   =      4798.98334339
  -V(xc)+E(xc)   XCENC  =      1949.62073915
  PAW double counting   =    316782.46632804  -315951.82981049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.50544356
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83519878 eV

  energy without entropy =    -2156.83519878  energy(sigma->0) =    -2156.83519878
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0576: real time      0.0579
    SETDIJ:  cpu time      1.5214: real time      1.5267
    TRIAL :  cpu time     84.2007: real time     84.6090
    CORREC:  cpu time    114.8335: real time    115.4082
    CHARGE:  cpu time      0.2231: real time      0.2240
    --------------------------------------------
      LOOP:  cpu time    200.8374: real time    201.8389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1528273E-05  (-0.2053020E-05)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4710132 magnetization       2.2133916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.54033210
  -Hartree energ DENC   =    -27381.40831603
  -exchange      EXHF   =      4798.98286565
  -V(xc)+E(xc)   XCENC  =      1949.62046778
  PAW double counting   =    316782.49491829  -315951.85829922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.51039485
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83520031 eV

  energy without entropy =    -2156.83520031  energy(sigma->0) =    -2156.83520031
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0567
    SETDIJ:  cpu time      1.5199: real time      1.5260
    TRIAL :  cpu time     84.0699: real time     84.5567
    CORREC:  cpu time     84.0174: real time     84.4508
    CHARGE:  cpu time      0.2222: real time      0.2232
    --------------------------------------------
      LOOP:  cpu time    169.8868: real time    170.8316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2053023E-05  (-0.2144952E-05)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4710307 magnetization       2.2133641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.54033210
  -Hartree energ DENC   =    -27381.40436394
  -exchange      EXHF   =      4798.98272396
  -V(xc)+E(xc)   XCENC  =      1949.62034948
  PAW double counting   =    316782.51279869  -315951.87614250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.51412611
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83520236 eV

  energy without entropy =    -2156.83520236  energy(sigma->0) =    -2156.83520236
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0560
    SETDIJ:  cpu time      1.5222: real time      1.5276
    TRIAL :  cpu time     84.7878: real time     85.1951
    CORREC:  cpu time     84.2208: real time     84.6418
    CHARGE:  cpu time      0.2222: real time      0.2233
    --------------------------------------------
      LOOP:  cpu time    170.8202: real time    171.6573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2145322E-05  (-0.1922565E-05)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4710361 magnetization       2.2133387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.54033210
  -Hartree energ DENC   =    -27381.40550810
  -exchange      EXHF   =      4798.98301319
  -V(xc)+E(xc)   XCENC  =      1949.62045017
  PAW double counting   =    316782.48183841  -315951.84529988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.51325636
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83520451 eV

  energy without entropy =    -2156.83520451  energy(sigma->0) =    -2156.83520451
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0565
    SETDIJ:  cpu time      1.5209: real time      1.5263
    TRIAL :  cpu time     88.5100: real time     88.9373
    CORREC:  cpu time     84.0230: real time     84.4540
    CHARGE:  cpu time      0.2231: real time      0.2243
    --------------------------------------------
      LOOP:  cpu time    174.3342: real time    175.2226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1922689E-05  (-0.1533010E-05)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4710097 magnetization       2.2133138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.54033210
  -Hartree energ DENC   =    -27381.40616410
  -exchange      EXHF   =      4798.98316650
  -V(xc)+E(xc)   XCENC  =      1949.62048839
  PAW double counting   =    316782.44855117  -315951.81204021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.51276625
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83520643 eV

  energy without entropy =    -2156.83520643  energy(sigma->0) =    -2156.83520643
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0561
    SETDIJ:  cpu time      1.5207: real time      1.5265
    TRIAL :  cpu time     83.9768: real time     84.3968
    CORREC:  cpu time     83.9484: real time     84.3602
    CHARGE:  cpu time      0.2234: real time      0.2244
    --------------------------------------------
      LOOP:  cpu time    169.7261: real time    170.5676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1532967E-05  (-0.7993491E-06)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4709952 magnetization       2.2133019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.54033210
  -Hartree energ DENC   =    -27381.40249122
  -exchange      EXHF   =      4798.98284483
  -V(xc)+E(xc)   XCENC  =      1949.62029842
  PAW double counting   =    316782.40559308  -315951.76893597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.51607516
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83520796 eV

  energy without entropy =    -2156.83520796  energy(sigma->0) =    -2156.83520796
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0564
    SETDIJ:  cpu time      1.5222: real time      1.5276
    TRIAL :  cpu time     94.4611: real time     97.3462
    CORREC:  cpu time     84.0522: real time     84.4797
    EDDIAG:  cpu time     81.9955: real time     82.4023
    CHARGE:  cpu time      0.2615: real time      0.2628
    --------------------------------------------
      LOOP:  cpu time    262.3494: real time    266.0889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7989347E-06  (-0.5066211E-06)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4709953 magnetization       2.2132962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.54033210
  -Hartree energ DENC   =    -27381.40086989
  -exchange      EXHF   =      4798.98275664
  -V(xc)+E(xc)   XCENC  =      1949.62020135
  PAW double counting   =    316782.37679420  -315951.74009580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.51746188
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83520876 eV

  energy without entropy =    -2156.83520876  energy(sigma->0) =    -2156.83520876
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0258


 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  -6.4464       2  -6.3483       3  -6.4002       4  -6.3670       5  -6.4178
       6  -6.3844       7  -6.3586       8  -6.3900       9  -6.4199      10  -6.3695
      11  -6.3973      12  -6.3688      13  -6.4128      14  -6.2143      15  -6.3928
      16  -6.4109      17 -69.3457      18 -69.4025      19 -69.4073      20 -69.3680
      21 -69.3996      22 -69.4063      23 -69.3815      24 -69.4182      25 -69.3921
      26 -69.4044      27 -69.3775      28 -69.3925      29 -69.3912      30 -69.4213
      31 -69.4208      32 -84.0318      33 -84.0507      34 -84.0321      35 -84.0426
      36 -84.0367      37 -84.0199      38 -84.0159      39 -84.0106      40 -84.0116
      41 -84.0341      42 -84.0264      43 -84.0130      44 -83.8866      45 -84.0170
      46 -84.0352      47 -84.0208      48 -83.9951      49 -83.9697      50 -84.0154
      51 -84.0287      52 -84.0272      53 -83.9672      54 -84.0080      55 -84.0191
      56 -84.0236      57 -84.0317      58 -84.0321      59 -84.0124      60 -84.0134
      61 -83.9979      62 -84.0255      63 -84.0164      64 -83.6992      65 -83.6358
      66 -83.6801      67 -83.7028      68 -83.6872      69 -83.6741      70 -83.6857
      71 -83.6715      72 -83.6890      73 -83.6723      74 -83.7199      75 -83.6878
      76 -83.6887      77 -83.6638      78 -83.6819      79 -83.6782      80 -64.7135
      81 -64.7578      82 -64.7540      83 -64.7548      84 -64.6332      85 -64.7569
      86 -64.7638      87 -64.7546      88 -64.7659      89 -64.7639      90 -64.7710
      91 -64.7454      92 -64.7677      93 -64.7557      94 -64.7574      95 -64.7412
      96 -65.5804      97 -65.5380      98 -65.5617      99 -65.5792     100 -65.5748
     101 -65.5627     102 -65.5625     103 -65.5708     104 -65.5805     105 -65.5635
     106 -65.6148     107 -65.5688     108 -65.5688     109 -65.5376     110 -65.5795
     111 -65.5720     112 -64.6341     113 -64.6985     114 -64.6432     115 -64.6399
     116 -64.6561     117 -64.6324     118 -64.6290     119 -64.6511     120 -64.6539
     121 -64.6547     122 -64.6485     123 -64.6529     124 -64.6436     125 -64.6210
     126 -64.6482     127 -64.6443     128 -65.4835     129 -65.4365     130 -65.4531
     131 -65.4672     132 -65.4446     133 -65.4362     134 -65.4511     135 -65.4429
     136 -65.4480     137 -65.4388     138 -65.4857     139 -65.4554     140 -65.4555
     141 -65.4326     142 -65.4260     143 -65.4365     144 -64.7123     145 -64.3705
     146 -64.4133     147 -64.4303     148 -64.4268     149 -64.4047     150 -64.4198
     151 -64.4051     152 -64.4264     153 -64.4059     154 -64.4721     155 -64.4174
     156 -64.4206     157 -64.3959     158 -64.4386     159 -64.4112     160 -65.4608
     161 -65.4777     162 -65.4464     163 -65.4308     164 -65.4467     165 -65.4423
     166 -65.4265     167 -65.4403     168 -65.4638     169 -65.4438     170 -65.4412
     171 -65.4350     172 -65.4156     173 -65.4179     174 -65.4449     175 -65.4395
     176 -64.3993     177 -64.3883     178 -64.7184     179 -64.3979     180 -64.4021
     181 -64.3773     182 -64.4092     183 -64.3912     184 -64.4618     185 -64.3751
     186 -64.4004     187 -64.3976     188 -64.4011     189 -64.3834     190 -64.3887
     191 -64.3908     192 -65.5416     193 -65.5346     194 -65.5138     195 -65.5340
     196 -65.5268     197 -65.5082     198 -65.5238     199 -65.5134     200 -65.5295
     201 -65.5572     202 -65.5188     203 -65.5127     204 -65.5219     205 -65.4546
     206 -65.5142     207 -65.5251     208 -41.6996



 E-fermi :  -0.8798     XC(G=0):  -6.7128     alpha+bet : -9.1957

 Fermi energy:        -1.5362169542

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7887      1.00000
      2     -23.7638      1.00000
      3     -23.7526      1.00000
      4     -23.7471      1.00000
      5     -23.6367      1.00000
      6     -23.6265      1.00000
      7     -23.6120      1.00000
      8     -23.6098      1.00000
      9     -23.3725      1.00000
     10     -23.3416      1.00000
     11     -23.3361      1.00000
     12     -23.3155      1.00000
     13     -23.3044      1.00000
     14     -23.2859      1.00000
     15     -23.2706      1.00000
     16     -23.2518      1.00000
     17     -23.0705      1.00000
     18     -23.0444      1.00000
     19     -23.0328      1.00000
     20     -23.0187      1.00000
     21     -23.0166      1.00000
     22     -23.0104      1.00000
     23     -22.9973      1.00000
     24     -22.9933      1.00000
     25     -22.9925      1.00000
     26     -22.9803      1.00000
     27     -22.9604      1.00000
     28     -22.9575      1.00000
     29     -22.6253      1.00000
     30     -22.5905      1.00000
     31     -22.5750      1.00000
     32     -22.5522      1.00000
     33     -22.4565      1.00000
     34     -22.3875      1.00000
     35     -22.3721      1.00000
     36     -22.3564      1.00000
     37     -22.3487      1.00000
     38     -22.3276      1.00000
     39     -22.3146      1.00000
     40     -22.3100      1.00000
     41     -22.2987      1.00000
     42     -22.2963      1.00000
     43     -22.2779      1.00000
     44     -22.2673      1.00000
     45     -21.8519      1.00000
     46     -21.8511      1.00000
     47     -21.8339      1.00000
     48     -21.8280      1.00000
     49     -21.8252      1.00000
     50     -21.8239      1.00000
     51     -21.8223      1.00000
     52     -21.8190      1.00000
     53     -21.8150      1.00000
     54     -21.8132      1.00000
     55     -21.8088      1.00000
     56     -21.8084      1.00000
     57     -21.8009      1.00000
     58     -21.7993      1.00000
     59     -21.7985      1.00000
     60     -21.7969      1.00000
     61     -21.7938      1.00000
     62     -21.7921      1.00000
     63     -21.7824      1.00000
     64     -21.7756      1.00000
     65     -21.7378      1.00000
     66     -21.5472      1.00000
     67     -21.5048      1.00000
     68     -21.4880      1.00000
     69     -21.4862      1.00000
     70     -21.4675      1.00000
     71     -21.4142      1.00000
     72     -21.4029      1.00000
     73     -21.3912      1.00000
     74     -21.3722      1.00000
     75     -21.3701      1.00000
     76     -21.3605      1.00000
     77     -21.3549      1.00000
     78     -21.3530      1.00000
     79     -21.3458      1.00000
     80     -21.2636      1.00000
     81     -21.2339      1.00000
     82     -21.1768      1.00000
     83     -21.1379      1.00000
     84     -21.1196      1.00000
     85     -21.1003      1.00000
     86     -21.0936      1.00000
     87     -21.0788      1.00000
     88     -21.0615      1.00000
     89     -21.0561      1.00000
     90     -21.0419      1.00000
     91     -21.0337      1.00000
     92     -21.0180      1.00000
     93     -21.0036      1.00000
     94     -20.9953      1.00000
     95     -20.9897      1.00000
     96     -20.9859      1.00000
     97     -20.9807      1.00000
     98     -20.9738      1.00000
     99     -20.9606      1.00000
    100     -20.9508      1.00000
    101     -20.9474      1.00000
    102     -20.9448      1.00000
    103     -20.9374      1.00000
    104     -20.9329      1.00000
    105     -20.9293      1.00000
    106     -20.9260      1.00000
    107     -20.9192      1.00000
    108     -20.9186      1.00000
    109     -20.8981      1.00000
    110     -20.8930      1.00000
    111     -20.8804      1.00000
    112     -20.8533      1.00000
    113     -20.7728      1.00000
    114     -20.7474      1.00000
    115     -20.7382      1.00000
    116     -20.7316      1.00000
    117     -20.7243      1.00000
    118     -20.7202      1.00000
    119     -20.7144      1.00000
    120     -20.7096      1.00000
    121     -20.6400      1.00000
    122     -20.5601      1.00000
    123     -20.5484      1.00000
    124     -20.5459      1.00000
    125     -20.5445      1.00000
    126     -20.5410      1.00000
    127     -20.5360      1.00000
    128     -20.5321      1.00000
    129     -13.7331      1.00000
    130     -13.7105      1.00000
    131     -13.7087      1.00000
    132     -13.7056      1.00000
    133     -13.6998      1.00000
    134     -13.6979      1.00000
    135     -13.6904      1.00000
    136     -13.6870      1.00000
    137     -13.6840      1.00000
    138     -13.6822      1.00000
    139     -13.6804      1.00000
    140     -13.6790      1.00000
    141     -13.6771      1.00000
    142     -13.6753      1.00000
    143     -13.6732      1.00000
    144     -13.6654      1.00000
    145     -13.6641      1.00000
    146     -13.6629      1.00000
    147     -13.6618      1.00000
    148     -13.6618      1.00000
    149     -13.6603      1.00000
    150     -13.6542      1.00000
    151     -13.6530      1.00000
    152     -13.6523      1.00000
    153     -13.6477      1.00000
    154     -13.6397      1.00000
    155     -13.6380      1.00000
    156     -13.6379      1.00000
    157     -13.6367      1.00000
    158     -13.6357      1.00000
    159     -13.6345      1.00000
    160     -13.6277      1.00000
    161     -13.6268      1.00000
    162     -13.6245      1.00000
    163     -13.6195      1.00000
    164     -13.6170      1.00000
    165     -13.6155      1.00000
    166     -13.6109      1.00000
    167     -13.6057      1.00000
    168     -13.6001      1.00000
    169     -13.5893      1.00000
    170     -13.5881      1.00000
    171     -13.5855      1.00000
    172     -13.5746      1.00000
    173     -13.5705      1.00000
    174     -13.5112      1.00000
    175     -13.4891      1.00000
    176     -13.4429      1.00000
    177     -11.7972      1.00000
    178     -11.6834      1.00000
    179     -11.6167      1.00000
    180     -11.5801      1.00000
    181     -11.1973      1.00000
    182     -11.1926      1.00000
    183     -11.0759      1.00000
    184     -11.0635      1.00000
    185     -11.0214      1.00000
    186     -10.9446      1.00000
    187     -10.9406      1.00000
    188     -10.8972      1.00000
    189     -10.8914      1.00000
    190     -10.8321      1.00000
    191     -10.7945      1.00000
    192     -10.7365      1.00000
    193     -10.3960      1.00000
    194     -10.3621      1.00000
    195     -10.3123      1.00000
    196     -10.2990      1.00000
    197     -10.2629      1.00000
    198     -10.2237      1.00000
    199     -10.1800      1.00000
    200     -10.1510      1.00000
    201     -10.0744      1.00000
    202     -10.0485      1.00000
    203     -10.0211      1.00000
    204     -10.0078      1.00000
    205      -9.4638      1.00000
    206      -9.2817      1.00000
    207      -9.1584      1.00000
    208      -9.1441      1.00000
    209      -9.1280      1.00000
    210      -9.1100      1.00000
    211      -9.0909      1.00000
    212      -9.0818      1.00000
    213      -9.0701      1.00000
    214      -9.0286      1.00000
    215      -9.0069      1.00000
    216      -8.9018      1.00000
    217      -8.8606      1.00000
    218      -8.7159      1.00000
    219      -8.6605      1.00000
    220      -8.6294      1.00000
    221      -8.5026      1.00000
    222      -8.4122      1.00000
    223      -8.3056      1.00000
    224      -8.2597      1.00000
    225      -8.2366      1.00000
    226      -8.2315      1.00000
    227      -8.2130      1.00000
    228      -8.2114      1.00000
    229      -8.1932      1.00000
    230      -8.1913      1.00000
    231      -8.1828      1.00000
    232      -8.1531      1.00000
    233      -8.1260      1.00000
    234      -8.1027      1.00000
    235      -8.0880      1.00000
    236      -8.0732      1.00000
    237      -8.0539      1.00000
    238      -8.0313      1.00000
    239      -8.0297      1.00000
    240      -8.0065      1.00000
    241      -7.9830      1.00000
    242      -7.9615      1.00000
    243      -7.9465      1.00000
    244      -7.9118      1.00000
    245      -7.8544      1.00000
    246      -7.8381      1.00000
    247      -7.8312      1.00000
    248      -7.7955      1.00000
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    250      -7.7619      1.00000
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    252      -7.6984      1.00000
    253      -7.6829      1.00000
    254      -7.6650      1.00000
    255      -7.6549      1.00000
    256      -7.6323      1.00000
    257      -7.5814      1.00000
    258      -7.3045      1.00000
    259      -7.1318      1.00000
    260      -7.0381      1.00000
    261      -7.0268      1.00000
    262      -7.0214      1.00000
    263      -7.0081      1.00000
    264      -7.0038      1.00000
    265      -6.9886      1.00000
    266      -6.9789      1.00000
    267      -6.9714      1.00000
    268      -6.9665      1.00000
    269      -6.9501      1.00000
    270      -6.8869      1.00000
    271      -6.8789      1.00000
    272      -6.8383      1.00000
    273      -6.8333      1.00000
    274      -6.8269      1.00000
    275      -6.8153      1.00000
    276      -6.8146      1.00000
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    278      -6.7720      1.00000
    279      -6.7452      1.00000
    280      -6.6833      1.00000
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    288      -6.5486      1.00000
    289      -6.5296      1.00000
    290      -6.5236      1.00000
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    292      -6.4927      1.00000
    293      -6.4903      1.00000
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    296      -6.4214      1.00000
    297      -6.3994      1.00000
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    300      -6.3451      1.00000
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    311      -5.9952      1.00000
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    315      -5.8000      1.00000
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    700      10.8729      0.00000
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    727      11.3840      0.00000
    728      11.4012      0.00000
    729      11.4149      0.00000
    730      11.4302      0.00000
    731      11.4864      0.00000
    732      11.4911      0.00000
    733      11.5072      0.00000
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    736      11.5620      0.00000
    737      11.5750      0.00000
    738      11.5799      0.00000
    739      11.5969      0.00000
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    765      11.9524      0.00000
    766      11.9680      0.00000
    767      12.0023      0.00000
    768      12.0146      0.00000
 Fermi energy:        -0.8797566724

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7879      1.00000
      2     -23.7629      1.00000
      3     -23.7511      1.00000
      4     -23.7467      1.00000
      5     -23.6366      1.00000
      6     -23.6253      1.00000
      7     -23.6107      1.00000
      8     -23.6092      1.00000
      9     -23.3711      1.00000
     10     -23.3405      1.00000
     11     -23.3350      1.00000
     12     -23.3148      1.00000
     13     -23.3031      1.00000
     14     -23.2844      1.00000
     15     -23.2696      1.00000
     16     -23.2510      1.00000
     17     -23.0687      1.00000
     18     -23.0439      1.00000
     19     -23.0309      1.00000
     20     -23.0184      1.00000
     21     -23.0161      1.00000
     22     -23.0102      1.00000
     23     -22.9959      1.00000
     24     -22.9930      1.00000
     25     -22.9917      1.00000
     26     -22.9783      1.00000
     27     -22.9592      1.00000
     28     -22.9554      1.00000
     29     -22.6234      1.00000
     30     -22.5895      1.00000
     31     -22.5729      1.00000
     32     -22.5518      1.00000
     33     -22.4551      1.00000
     34     -22.3864      1.00000
     35     -22.3707      1.00000
     36     -22.3559      1.00000
     37     -22.3471      1.00000
     38     -22.3265      1.00000
     39     -22.3136      1.00000
     40     -22.3083      1.00000
     41     -22.2977      1.00000
     42     -22.2957      1.00000
     43     -22.2761      1.00000
     44     -22.2662      1.00000
     45     -21.8525      1.00000
     46     -21.8507      1.00000
     47     -21.8351      1.00000
     48     -21.8278      1.00000
     49     -21.8243      1.00000
     50     -21.8239      1.00000
     51     -21.8222      1.00000
     52     -21.8190      1.00000
     53     -21.8148      1.00000
     54     -21.8131      1.00000
     55     -21.8087      1.00000
     56     -21.8083      1.00000
     57     -21.8006      1.00000
     58     -21.7992      1.00000
     59     -21.7982      1.00000
     60     -21.7963      1.00000
     61     -21.7937      1.00000
     62     -21.7916      1.00000
     63     -21.7811      1.00000
     64     -21.7755      1.00000
     65     -21.7351      1.00000
     66     -21.5453      1.00000
     67     -21.5038      1.00000
     68     -21.4872      1.00000
     69     -21.4838      1.00000
     70     -21.4663      1.00000
     71     -21.4135      1.00000
     72     -21.4024      1.00000
     73     -21.3905      1.00000
     74     -21.3720      1.00000
     75     -21.3696      1.00000
     76     -21.3604      1.00000
     77     -21.3546      1.00000
     78     -21.3529      1.00000
     79     -21.3458      1.00000
     80     -21.2574      1.00000
     81     -21.2214      1.00000
     82     -21.1556      1.00000
     83     -21.1351      1.00000
     84     -21.1176      1.00000
     85     -21.0939      1.00000
     86     -21.0815      1.00000
     87     -21.0689      1.00000
     88     -21.0536      1.00000
     89     -21.0489      1.00000
     90     -21.0361      1.00000
     91     -21.0117      1.00000
     92     -21.0078      1.00000
     93     -20.9977      1.00000
     94     -20.9923      1.00000
     95     -20.9838      1.00000
     96     -20.9813      1.00000
     97     -20.9773      1.00000
     98     -20.9656      1.00000
     99     -20.9583      1.00000
    100     -20.9496      1.00000
    101     -20.9464      1.00000
    102     -20.9410      1.00000
    103     -20.9361      1.00000
    104     -20.9293      1.00000
    105     -20.9285      1.00000
    106     -20.9199      1.00000
    107     -20.9111      1.00000
    108     -20.8954      1.00000
    109     -20.8873      1.00000
    110     -20.8804      1.00000
    111     -20.8754      1.00000
    112     -20.7499      1.00000
    113     -20.7385      1.00000
    114     -20.7331      1.00000
    115     -20.7248      1.00000
    116     -20.7204      1.00000
    117     -20.7148      1.00000
    118     -20.7140      1.00000
    119     -20.7085      1.00000
    120     -20.6770      1.00000
    121     -20.5888      1.00000
    122     -20.5601      1.00000
    123     -20.5484      1.00000
    124     -20.5459      1.00000
    125     -20.5445      1.00000
    126     -20.5409      1.00000
    127     -20.5360      1.00000
    128     -20.5321      1.00000
    129     -13.7330      1.00000
    130     -13.7105      1.00000
    131     -13.7087      1.00000
    132     -13.7056      1.00000
    133     -13.6998      1.00000
    134     -13.6979      1.00000
    135     -13.6904      1.00000
    136     -13.6870      1.00000
    137     -13.6841      1.00000
    138     -13.6822      1.00000
    139     -13.6804      1.00000
    140     -13.6790      1.00000
    141     -13.6771      1.00000
    142     -13.6753      1.00000
    143     -13.6732      1.00000
    144     -13.6655      1.00000
    145     -13.6642      1.00000
    146     -13.6629      1.00000
    147     -13.6618      1.00000
    148     -13.6615      1.00000
    149     -13.6603      1.00000
    150     -13.6542      1.00000
    151     -13.6530      1.00000
    152     -13.6523      1.00000
    153     -13.6477      1.00000
    154     -13.6397      1.00000
    155     -13.6380      1.00000
    156     -13.6379      1.00000
    157     -13.6366      1.00000
    158     -13.6357      1.00000
    159     -13.6345      1.00000
    160     -13.6277      1.00000
    161     -13.6268      1.00000
    162     -13.6245      1.00000
    163     -13.6195      1.00000
    164     -13.6170      1.00000
    165     -13.6155      1.00000
    166     -13.6109      1.00000
    167     -13.6057      1.00000
    168     -13.6001      1.00000
    169     -13.5893      1.00000
    170     -13.5881      1.00000
    171     -13.5855      1.00000
    172     -13.5746      1.00000
    173     -13.5704      1.00000
    174     -13.5110      1.00000
    175     -13.4884      1.00000
    176     -13.4424      1.00000
    177     -11.7950      1.00000
    178     -11.6801      1.00000
    179     -11.6121      1.00000
    180     -11.5751      1.00000
    181     -11.1955      1.00000
    182     -11.1891      1.00000
    183     -11.0676      1.00000
    184     -11.0631      1.00000
    185     -11.0180      1.00000
    186     -10.9394      1.00000
    187     -10.9341      1.00000
    188     -10.8936      1.00000
    189     -10.8878      1.00000
    190     -10.8268      1.00000
    191     -10.7889      1.00000
    192     -10.7288      1.00000
    193     -10.3868      1.00000
    194     -10.3554      1.00000
    195     -10.3089      1.00000
    196     -10.2913      1.00000
    197     -10.2601      1.00000
    198     -10.2210      1.00000
    199     -10.1765      1.00000
    200     -10.1448      1.00000
    201     -10.0648      1.00000
    202     -10.0425      1.00000
    203     -10.0118      1.00000
    204     -10.0068      1.00000
    205      -9.4595      1.00000
    206      -9.2731      1.00000
    207      -9.1432      1.00000
    208      -9.1350      1.00000
    209      -9.1185      1.00000
    210      -9.0888      1.00000
    211      -9.0805      1.00000
    212      -9.0786      1.00000
    213      -9.0679      1.00000
    214      -9.0180      1.00000
    215      -9.0021      1.00000
    216      -8.8850      1.00000
    217      -8.8468      1.00000
    218      -8.7021      1.00000
    219      -8.6528      1.00000
    220      -8.6229      1.00000
    221      -8.4803      1.00000
    222      -8.4035      1.00000
    223      -8.3031      1.00000
    224      -8.2569      1.00000
    225      -8.2305      1.00000
    226      -8.2207      1.00000
    227      -8.2117      1.00000
    228      -8.1999      1.00000
    229      -8.1910      1.00000
    230      -8.1811      1.00000
    231      -8.1795      1.00000
    232      -8.1505      1.00000
    233      -8.1021      1.00000
    234      -8.0890      1.00000
    235      -8.0814      1.00000
    236      -8.0666      1.00000
    237      -8.0388      1.00000
    238      -8.0145      1.00000
    239      -7.9963      1.00000
    240      -7.9632      1.00000
    241      -7.9553      1.00000
    242      -7.9507      1.00000
    243      -7.8907      1.00000
    244      -7.8357      1.00000
    245      -7.8334      1.00000
    246      -7.7942      1.00000
    247      -7.7848      1.00000
    248      -7.7677      1.00000
    249      -7.7563      1.00000
    250      -7.6936      1.00000
    251      -7.6808      1.00000
    252      -7.6632      1.00000
    253      -7.6523      1.00000
    254      -7.6341      1.00000
    255      -7.5910      1.00000
    256      -7.2032      1.00000
    257      -7.0392      1.00000
    258      -7.0295      1.00000
    259      -7.0200      1.00000
    260      -7.0099      1.00000
    261      -7.0007      1.00000
    262      -6.9914      1.00000
    263      -6.9846      1.00000
    264      -6.9705      1.00000
    265      -6.9683      1.00000
    266      -6.9500      1.00000
    267      -6.9303      1.00000
    268      -6.8798      1.00000
    269      -6.8551      1.00000
    270      -6.8355      1.00000
    271      -6.8235      1.00000
    272      -6.8208      1.00000
    273      -6.8103      1.00000
    274      -6.8000      1.00000
    275      -6.7680      1.00000
    276      -6.7354      1.00000
    277      -6.6912      1.00000
    278      -6.6730      1.00000
    279      -6.6576      1.00000
    280      -6.6504      1.00000
    281      -6.6467      1.00000
    282      -6.6359      1.00000
    283      -6.6178      1.00000
    284      -6.5963      1.00000
    285      -6.5904      1.00000
    286      -6.5340      1.00000
    287      -6.5277      1.00000
    288      -6.5176      1.00000
    289      -6.5010      1.00000
    290      -6.4940      1.00000
    291      -6.4765      1.00000
    292      -6.4617      1.00000
    293      -6.4484      1.00000
    294      -6.4131      1.00000
    295      -6.4101      1.00000
    296      -6.3931      1.00000
    297      -6.3578      1.00000
    298      -6.3426      1.00000
    299      -6.3304      1.00000
    300      -6.3278      1.00000
    301      -6.3123      1.00000
    302      -6.3004      1.00000
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    307      -6.0882      1.00000
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    309      -5.9931      1.00000
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    311      -5.9664      1.00000
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    314      -5.7617      1.00000
    315      -5.6796      1.00000
    316      -5.6290      1.00000
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    318      -5.6075      1.00000
    319      -5.5999      1.00000
    320      -5.5861      1.00000
    321      -5.5604      1.00000
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    324      -5.5163      1.00000
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    333      -5.2452      1.00000
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    336      -5.1988      1.00000
    337      -5.1756      1.00000
    338      -5.1717      1.00000
    339      -5.1678      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
-14.250  -0.001  -0.015 -13.504  -0.001  -0.014   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.274  -0.014  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.014 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.526  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.250  -0.001  -0.015 -13.504  -0.001  -0.014   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.274  -0.014  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.014 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.526  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.884   0.054  -0.153  -0.837  -0.057   0.138   0.013   0.003   0.009  -0.000   0.017  -0.005  -0.008
  0.054   2.749  -0.021  -0.057  -0.719   0.018  -0.049  -0.009  -0.005   0.029  -0.019   0.000  -0.011
 -0.153  -0.021   2.625   0.138   0.018  -0.601   0.024   0.005  -0.010  -0.005  -0.010  -0.027   0.008
 -0.837  -0.057   0.138   0.794   0.060  -0.122  -0.021   0.001  -0.008  -0.001  -0.016   0.004   0.006
 -0.057  -0.719   0.018   0.060   0.694  -0.013   0.073  -0.002   0.004  -0.026   0.016   0.000   0.009
  0.138   0.018  -0.601  -0.122  -0.013   0.582  -0.037   0.001   0.010   0.004   0.008   0.022  -0.006
  0.013  -0.049   0.024  -0.021   0.073  -0.037   0.183  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.003  -0.009   0.005   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.010  -0.008   0.004   0.010  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
 -0.000   0.029  -0.005  -0.001  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.017  -0.019  -0.010  -0.016   0.016   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.027   0.004   0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.008  -0.011   0.008   0.006   0.009  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.002  -0.001   0.000   0.002   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.011
    3        0.023   5.956   0.027   6.006
    4        0.024   5.959   0.028   6.012
    5        0.023   5.956   0.027   6.007
    6        0.024   5.957   0.027   6.008
    7        0.024   5.959   0.028   6.011
    8        0.024   5.957   0.027   6.008
    9        0.023   5.956   0.027   6.007
   10        0.024   5.957   0.027   6.009
   11        0.024   5.957   0.027   6.008
   12        0.024   5.958   0.028   6.010
   13        0.023   5.956   0.027   6.006
   14        0.026   5.962   0.030   6.018
   15        0.024   5.958   0.027   6.009
   16        0.023   5.957   0.027   6.007
   17        0.410   0.479   0.000   0.890
   18        0.408   0.475   0.000   0.883
   19        0.408   0.475   0.000   0.883
   20        0.410   0.478   0.000   0.888
   21        0.408   0.475   0.000   0.884
   22        0.408   0.475   0.000   0.883
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.476   0.000   0.885
   26        0.410   0.478   0.000   0.888
   27        0.409   0.477   0.000   0.886
   28        0.408   0.476   0.000   0.884
   29        0.408   0.476   0.000   0.884
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.879
   32        0.670   1.045   0.000   1.715
   33        0.669   1.043   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.667   1.039   0.000   1.706
   36        0.669   1.042   0.000   1.711
   37        0.670   1.045   0.000   1.714
   38        0.670   1.044   0.000   1.714
   39        0.670   1.045   0.000   1.715
   40        0.670   1.049   0.000   1.719
   41        0.669   1.043   0.000   1.712
   42        0.669   1.043   0.000   1.712
   43        0.670   1.045   0.000   1.715
   44        0.673   1.051   0.000   1.724
   45        0.669   1.044   0.000   1.713
   46        0.669   1.043   0.000   1.712
   47        0.669   1.043   0.000   1.713
   48        0.672   1.050   0.000   1.722
   49        0.674   1.049   0.000   1.723
   50        0.671   1.044   0.000   1.715
   51        0.670   1.041   0.000   1.711
   52        0.670   1.044   0.000   1.714
   53        0.673   1.050   0.000   1.723
   54        0.670   1.044   0.000   1.714
   55        0.671   1.045   0.000   1.715
   56        0.671   1.046   0.000   1.717
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.670   1.044   0.000   1.714
   61        0.670   1.044   0.000   1.714
   62        0.670   1.044   0.000   1.714
   63        0.671   1.044   0.000   1.715
   64        0.675   1.049   0.000   1.723
   65        0.673   1.046   0.000   1.719
   66        0.672   1.042   0.000   1.714
   67        0.671   1.041   0.000   1.712
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.713
   70        0.671   1.041   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.042   0.000   1.714
   74        0.674   1.048   0.000   1.722
   75        0.672   1.042   0.000   1.713
   76        0.672   1.042   0.000   1.714
   77        0.672   1.042   0.000   1.713
   78        0.672   1.044   0.000   1.716
   79        0.672   1.042   0.000   1.714
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.250
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.555   3.647   0.000   5.202
   85        1.551   3.700   0.000   5.250
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.251
   89        1.551   3.700   0.000   5.251
   90        1.550   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.252
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.291
   97        1.553   3.738   0.000   5.290
   98        1.551   3.734   0.000   5.285
   99        1.551   3.732   0.000   5.282
  100        1.551   3.733   0.000   5.284
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.284
  103        1.551   3.735   0.000   5.286
  104        1.551   3.735   0.000   5.286
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.287
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.708   0.000   5.260
  113        1.556   3.646   0.000   5.202
  114        1.552   3.705   0.000   5.257
  115        1.551   3.705   0.000   5.257
  116        1.551   3.705   0.000   5.256
  117        1.552   3.707   0.000   5.259
  118        1.552   3.706   0.000   5.258
  119        1.552   3.705   0.000   5.257
  120        1.552   3.707   0.000   5.259
  121        1.551   3.704   0.000   5.256
  122        1.552   3.706   0.000   5.257
  123        1.552   3.708   0.000   5.260
  124        1.552   3.704   0.000   5.256
  125        1.552   3.706   0.000   5.258
  126        1.551   3.704   0.000   5.255
  127        1.552   3.705   0.000   5.257
  128        1.551   3.755   0.000   5.306
  129        1.549   3.749   0.000   5.298
  130        1.550   3.753   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.752   0.000   5.303
  133        1.550   3.753   0.000   5.303
  134        1.550   3.751   0.000   5.301
  135        1.550   3.753   0.000   5.304
  136        1.550   3.752   0.000   5.302
  137        1.550   3.754   0.000   5.304
  138        1.551   3.759   0.000   5.310
  139        1.550   3.751   0.000   5.301
  140        1.550   3.752   0.000   5.302
  141        1.550   3.752   0.000   5.302
  142        1.551   3.755   0.000   5.305
  143        1.550   3.754   0.000   5.304
  144        1.558   3.634   0.000   5.192
  145        1.554   3.696   0.000   5.250
  146        1.553   3.691   0.000   5.244
  147        1.553   3.690   0.000   5.243
  148        1.553   3.691   0.000   5.243
  149        1.553   3.691   0.000   5.244
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.243
  154        1.553   3.692   0.000   5.245
  155        1.553   3.691   0.000   5.244
  156        1.553   3.690   0.000   5.243
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.732   0.000   5.287
  162        1.555   3.733   0.000   5.288
  163        1.554   3.731   0.000   5.285
  164        1.555   3.732   0.000   5.287
  165        1.555   3.734   0.000   5.288
  166        1.555   3.733   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.732   0.000   5.287
  170        1.555   3.732   0.000   5.287
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.288
  174        1.555   3.733   0.000   5.288
  175        1.555   3.732   0.000   5.287
  176        1.554   3.698   0.000   5.252
  177        1.553   3.699   0.000   5.252
  178        1.558   3.637   0.000   5.195
  179        1.553   3.698   0.000   5.252
  180        1.553   3.699   0.000   5.252
  181        1.553   3.699   0.000   5.252
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.253
  185        1.554   3.702   0.000   5.256
  186        1.553   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.252
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.741   0.000   5.295
  193        1.554   3.740   0.000   5.294
  194        1.554   3.739   0.000   5.292
  195        1.554   3.741   0.000   5.294
  196        1.554   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.742   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.554   3.743   0.000   5.296
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.747   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.451   0.682   5.970   7.103
--------------------------------------------------
tot        237.881 629.146   6.409 873.436



 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  -0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000   0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.003   0.005   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.003   0.000   0.005
   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        0.007   0.062   0.000   0.069
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.003
  107       -0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.006   0.033   0.000   0.038
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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   0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.029   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.002   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   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.003   0.003   0.000   0.007
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.008   0.047   2.650   2.705
--------------------------------------------------
tot          0.039   0.194   2.650   2.883

    FORLOC:  cpu time      0.0169: real time      0.0170
    FORHF :  cpu time    152.9911: real time    153.7759
    FORNL :  cpu time      0.6576: real time      0.6613
    STRESS:  cpu time      2.0389: real time      2.0505
    FORCOR:  cpu time      0.0314: real time      0.0315
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2299.90647  2299.90647  2299.90647
  Ewald  -14320.03600-13274.06787-14497.09844   357.40785  -308.65791   965.42145
  Hartree  8836.10187  9815.96036  8729.34014   230.79561  -206.20241   750.92382
  E(xc)   -3237.38623 -3233.81794 -3236.86806    -1.05450     0.19074     0.04335
  Local  -10576.96912-12577.23412-10278.14041  -590.36910   516.81280 -1712.63040
  n-local  -222.52037  -280.12145  -247.53877    13.55422    -0.85181    -1.04995
  augment   747.39896   752.32199   751.01667    -2.17193     0.34635    -0.56635
  Kinetic 19502.34693 19512.74661 19521.31348    -1.23993    13.61385    -2.16673
  Fock    -3108.42284 -3102.66757 -3108.36642    -1.11451    -1.14492     0.29470
  -------------------------------------------------------------------------------------
  Total     -79.58032   -86.97352   -66.43533     5.80770    14.10670     0.26990
  in kB     -42.06940   -45.97774   -35.12042     3.07019     7.45738     0.14268
  external pressure =      -41.06 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
 -----------------------------------------------------------------------------------------------
   0.362E+01 -.210E+02 0.336E+02   -.390E+01 0.209E+02 -.331E+02   0.215E+00 0.141E+00 -.392E+00
   -.778E+00 -.103E+02 0.233E+02   0.467E+00 0.991E+01 -.228E+02   0.242E+00 0.279E+00 -.322E+00
   -.766E+01 0.210E+02 0.402E+02   0.743E+01 -.212E+02 -.396E+02   0.168E+00 0.166E+00 -.479E+00
   0.216E+01 -.948E+01 0.346E+02   -.242E+01 0.913E+01 -.341E+02   0.198E+00 0.258E+00 -.420E+00
   0.304E+01 -.987E+01 0.354E+02   -.330E+01 0.958E+01 -.348E+02   0.196E+00 0.215E+00 -.438E+00
   0.540E+01 -.550E+01 0.290E+02   -.567E+01 0.519E+01 -.285E+02   0.207E+00 0.226E+00 -.398E+00
   0.286E+01 -.363E+01 0.347E+02   -.322E+01 0.334E+01 -.341E+02   0.284E+00 0.219E+00 -.430E+00
   0.460E+01 -.714E+01 0.328E+02   -.490E+01 0.684E+01 -.323E+02   0.234E+00 0.223E+00 -.417E+00
   0.910E+00 0.299E+01 -.319E+02   -.668E+00 -.267E+01 0.313E+02   -.184E+00 -.238E+00 0.464E+00
   0.143E+01 0.797E+01 -.332E+02   -.117E+01 -.769E+01 0.327E+02   -.204E+00 -.206E+00 0.411E+00
   -.258E+01 0.121E+02 -.315E+02   0.285E+01 -.118E+02 0.309E+02   -.198E+00 -.206E+00 0.449E+00
   -.220E+01 0.798E+01 -.305E+02   0.250E+01 -.766E+01 0.300E+02   -.234E+00 -.239E+00 0.419E+00
   -.639E+01 0.855E+00 -.291E+02   0.669E+01 -.570E+00 0.286E+02   -.231E+00 -.215E+00 0.418E+00
   -.171E+02 0.156E+02 -.696E+02   0.171E+02 -.152E+02 0.686E+02   -.304E-01 -.312E+00 0.752E+00
   -.150E+01 0.115E+02 -.331E+02   0.182E+01 -.111E+02 0.326E+02   -.246E+00 -.260E+00 0.428E+00
   -.435E+01 0.439E+01 -.317E+02   0.461E+01 -.408E+01 0.312E+02   -.201E+00 -.232E+00 0.406E+00
   -.166E+02 -.457E+01 -.657E+01   0.155E+02 0.427E+01 0.569E+01   0.109E+01 0.351E+00 0.917E+00
   -.140E+02 -.786E+01 -.579E+01   0.131E+02 0.711E+01 0.494E+01   0.953E+00 0.824E+00 0.894E+00
   -.138E+02 -.754E+01 -.567E+01   0.129E+02 0.671E+01 0.490E+01   0.878E+00 0.917E+00 0.811E+00
   -.115E+02 -.881E+01 -.369E+01   0.111E+02 0.800E+01 0.310E+01   0.437E+00 0.901E+00 0.621E+00
   -.127E+02 -.752E+01 -.699E+01   0.119E+02 0.682E+01 0.610E+01   0.880E+00 0.783E+00 0.927E+00
   -.135E+02 -.655E+01 -.492E+01   0.127E+02 0.581E+01 0.409E+01   0.889E+00 0.827E+00 0.857E+00
   -.136E+02 -.682E+01 -.536E+01   0.126E+02 0.610E+01 0.460E+01   0.971E+00 0.805E+00 0.782E+00
   0.143E+02 0.811E+01 0.603E+01   -.134E+02 -.736E+01 -.516E+01   -.897E+00 -.836E+00 -.918E+00
   0.140E+02 0.587E+01 0.532E+01   -.131E+02 -.512E+01 -.456E+01   -.904E+00 -.822E+00 -.769E+00
   0.162E+02 0.734E+01 0.969E+01   -.154E+02 -.660E+01 -.902E+01   -.868E+00 -.811E+00 -.686E+00
   0.143E+02 0.107E+02 0.649E+01   -.134E+02 -.975E+01 -.555E+01   -.875E+00 -.103E+01 -.981E+00
   0.135E+02 0.781E+01 0.466E+01   -.125E+02 -.702E+01 -.393E+01   -.953E+00 -.872E+00 -.757E+00
   0.123E+02 0.216E+01 0.287E+01   -.114E+02 -.146E+01 -.200E+01   -.935E+00 -.804E+00 -.912E+00
   0.137E+02 0.770E+01 0.620E+01   -.127E+02 -.691E+01 -.550E+01   -.100E+01 -.876E+00 -.746E+00
   0.133E+02 0.974E+01 0.372E+01   -.123E+02 -.906E+01 -.288E+01   -.100E+01 -.751E+00 -.877E+00
   -.213E+02 -.136E+02 -.211E+02   0.234E+02 0.139E+02 0.206E+02   -.198E+01 -.254E+00 0.568E+00
   -.188E+02 -.177E+02 -.231E+02   0.209E+02 0.181E+02 0.224E+02   -.208E+01 -.359E+00 0.783E+00
   -.254E+02 -.116E+02 -.141E+02   0.274E+02 0.118E+02 0.136E+02   -.193E+01 -.218E+00 0.521E+00
   -.217E+02 -.620E+01 -.250E+02   0.238E+02 0.638E+01 0.243E+02   -.209E+01 -.167E+00 0.728E+00
   -.207E+02 -.116E+02 -.208E+02   0.227E+02 0.118E+02 0.201E+02   -.199E+01 -.261E+00 0.739E+00
   -.204E+02 -.141E+02 -.194E+02   0.225E+02 0.145E+02 0.188E+02   -.207E+01 -.382E+00 0.612E+00
   -.190E+02 -.129E+02 -.186E+02   0.212E+02 0.132E+02 0.179E+02   -.210E+01 -.317E+00 0.712E+00
   -.192E+02 -.104E+02 -.204E+02   0.213E+02 0.108E+02 0.198E+02   -.208E+01 -.348E+00 0.661E+00
   0.279E+02 0.861E+01 0.196E+02   -.305E+02 -.919E+01 -.191E+02   0.247E+01 0.564E+00 -.487E+00
   0.222E+02 0.124E+02 0.208E+02   -.243E+02 -.127E+02 -.200E+02   0.201E+01 0.224E+00 -.855E+00
   0.211E+02 0.141E+02 0.212E+02   -.232E+02 -.144E+02 -.205E+02   0.200E+01 0.295E+00 -.666E+00
   0.214E+02 0.136E+02 0.201E+02   -.234E+02 -.139E+02 -.196E+02   0.193E+01 0.296E+00 -.535E+00
   0.200E+00 0.961E+01 0.237E+02   -.315E+01 -.104E+02 -.225E+02   0.283E+01 0.745E+00 -.117E+01
   0.209E+02 0.113E+02 0.193E+02   -.228E+02 -.116E+02 -.188E+02   0.189E+01 0.313E+00 -.592E+00
   0.208E+02 0.117E+02 0.208E+02   -.228E+02 -.120E+02 -.202E+02   0.200E+01 0.250E+00 -.705E+00
   0.203E+02 0.126E+02 0.199E+02   -.224E+02 -.129E+02 -.192E+02   0.206E+01 0.311E+00 -.698E+00
   -.865E+01 0.420E+01 -.267E+02   0.111E+02 -.432E+01 0.241E+02   -.240E+01 0.110E+00 0.257E+01
   0.571E+01 0.174E+01 -.411E+02   -.263E+01 -.236E+01 0.384E+02   -.301E+01 0.589E+00 0.265E+01
   -.103E+02 0.133E+02 -.277E+02   0.127E+02 -.130E+02 0.249E+02   -.231E+01 -.307E+00 0.275E+01
   -.100E+02 0.962E+01 -.303E+02   0.123E+02 -.942E+01 0.273E+02   -.224E+01 -.203E+00 0.296E+01
   -.935E+01 0.796E+01 -.293E+02   0.116E+02 -.775E+01 0.265E+02   -.220E+01 -.205E+00 0.278E+01
   -.141E+02 0.743E+01 -.336E+02   0.159E+02 -.738E+01 0.303E+02   -.174E+01 -.568E-01 0.327E+01
   -.800E+01 0.113E+02 -.288E+02   0.103E+02 -.110E+02 0.259E+02   -.230E+01 -.287E+00 0.284E+01
   -.864E+01 0.108E+02 -.281E+02   0.109E+02 -.104E+02 0.254E+02   -.223E+01 -.335E+00 0.273E+01
   0.127E+02 -.144E+02 0.303E+02   -.150E+02 0.141E+02 -.275E+02   0.232E+01 0.301E+00 -.278E+01
   0.104E+02 -.974E+01 0.265E+02   -.127E+02 0.954E+01 -.238E+02   0.226E+01 0.205E+00 -.270E+01
   0.103E+02 -.327E+01 0.297E+02   -.126E+02 0.288E+01 -.268E+02   0.231E+01 0.385E+00 -.290E+01
   0.830E+01 -.102E+02 0.313E+02   -.108E+02 0.980E+01 -.286E+02   0.242E+01 0.358E+00 -.265E+01
   0.427E+01 -.173E+02 0.284E+02   -.653E+01 0.169E+02 -.257E+02   0.221E+01 0.430E+00 -.268E+01
   0.830E+01 -.882E+01 0.279E+02   -.106E+02 0.858E+01 -.251E+02   0.229E+01 0.259E+00 -.280E+01
   0.966E+01 -.661E+01 0.295E+02   -.118E+02 0.637E+01 -.267E+02   0.215E+01 0.244E+00 -.282E+01
   0.908E+01 -.101E+02 0.305E+02   -.113E+02 0.983E+01 -.276E+02   0.214E+01 0.282E+00 -.291E+01
   0.268E+01 -.261E+02 0.590E+01   -.587E+01 0.244E+02 -.383E+01   0.315E+01 0.171E+01 -.204E+01
   -.278E+01 -.123E+02 -.171E+02   -.779E+00 0.104E+02 0.195E+02   0.351E+01 0.186E+01 -.229E+01
   -.122E+01 -.177E+02 -.142E+02   -.218E+01 0.156E+02 0.162E+02   0.336E+01 0.205E+01 -.197E+01
   -.102E+01 -.209E+02 -.133E+02   -.254E+01 0.186E+02 0.154E+02   0.347E+01 0.224E+01 -.203E+01
   -.889E+00 -.219E+02 -.129E+02   -.248E+01 0.197E+02 0.149E+02   0.331E+01 0.216E+01 -.196E+01
   0.802E+00 -.184E+02 -.153E+02   -.420E+01 0.163E+02 0.174E+02   0.334E+01 0.211E+01 -.202E+01
   -.631E+00 -.174E+02 -.129E+02   -.288E+01 0.153E+02 0.150E+02   0.345E+01 0.207E+01 -.203E+01
   -.243E+00 -.204E+02 -.131E+02   -.319E+01 0.183E+02 0.152E+02   0.337E+01 0.209E+01 -.204E+01
   0.197E+01 0.181E+02 0.147E+02   0.149E+01 -.160E+02 -.167E+02   -.339E+01 -.205E+01 0.196E+01
   0.586E+00 0.185E+02 0.124E+02   0.281E+01 -.163E+02 -.145E+02   -.334E+01 -.222E+01 0.194E+01
   0.163E+02 0.321E+02 0.246E+02   -.131E+02 -.299E+02 -.265E+02   -.320E+01 -.217E+01 0.185E+01
   0.883E+00 0.192E+02 0.133E+02   0.261E+01 -.173E+02 -.154E+02   -.341E+01 -.189E+01 0.201E+01
   -.463E+00 0.174E+02 0.150E+02   0.391E+01 -.152E+02 -.170E+02   -.339E+01 -.209E+01 0.200E+01
   -.210E+00 0.191E+02 0.101E+02   0.368E+01 -.170E+02 -.121E+02   -.340E+01 -.209E+01 0.201E+01
   -.237E+01 0.240E+02 0.167E+02   0.563E+01 -.217E+02 -.185E+02   -.322E+01 -.230E+01 0.179E+01
   0.578E+00 0.196E+02 0.146E+02   0.281E+01 -.173E+02 -.165E+02   -.332E+01 -.224E+01 0.193E+01
   0.692E+02 0.672E+02 -.164E+02   -.820E+02 -.804E+02 0.228E+02   0.104E+02 0.107E+02 -.515E+01
   0.669E+02 0.663E+02 -.196E+02   -.797E+02 -.789E+02 0.259E+02   0.104E+02 0.103E+02 -.516E+01
   0.659E+02 0.687E+02 -.165E+02   -.787E+02 -.812E+02 0.229E+02   0.104E+02 0.102E+02 -.520E+01
   0.663E+02 0.683E+02 -.185E+02   -.792E+02 -.809E+02 0.250E+02   0.104E+02 0.102E+02 -.526E+01
   -.257E+02 0.894E+02 -.355E+02   0.952E+01 -.102E+03 0.425E+02   0.133E+02 0.106E+02 -.571E+01
   0.631E+02 0.660E+02 -.194E+02   -.757E+02 -.787E+02 0.259E+02   0.102E+02 0.104E+02 -.532E+01
   0.654E+02 0.645E+02 -.190E+02   -.784E+02 -.770E+02 0.255E+02   0.105E+02 0.102E+02 -.532E+01
   0.655E+02 0.671E+02 -.201E+02   -.784E+02 -.796E+02 0.266E+02   0.105E+02 0.102E+02 -.529E+01
   -.665E+02 -.674E+02 0.158E+02   0.795E+02 0.800E+02 -.222E+02   -.105E+02 -.103E+02 0.516E+01
   -.655E+02 -.755E+02 0.149E+02   0.786E+02 0.875E+02 -.214E+02   -.106E+02 -.979E+01 0.527E+01
   -.697E+02 -.655E+02 0.201E+02   0.827E+02 0.778E+02 -.261E+02   -.105E+02 -.998E+01 0.489E+01
   -.698E+02 -.535E+02 0.883E+01   0.827E+02 0.660E+02 -.148E+02   -.105E+02 -.101E+02 0.489E+01
   -.646E+02 -.642E+02 0.186E+02   0.773E+02 0.767E+02 -.250E+02   -.104E+02 -.102E+02 0.521E+01
   -.644E+02 -.720E+02 0.213E+02   0.771E+02 0.852E+02 -.279E+02   -.103E+02 -.107E+02 0.536E+01
   -.620E+02 -.695E+02 0.243E+02   0.747E+02 0.823E+02 -.311E+02   -.103E+02 -.104E+02 0.553E+01
   -.636E+02 -.635E+02 0.198E+02   0.764E+02 0.760E+02 -.266E+02   -.104E+02 -.102E+02 0.550E+01
   -.304E+02 -.600E+02 -.844E+02   0.372E+02 0.678E+02 0.101E+03   -.549E+01 -.637E+01 -.132E+02
   -.127E+02 -.518E+02 -.111E+03   0.167E+02 0.604E+02 0.128E+03   -.322E+01 -.697E+01 -.143E+02
   -.356E+02 -.440E+02 -.897E+02   0.429E+02 0.518E+02 0.105E+03   -.597E+01 -.626E+01 -.127E+02
   -.318E+02 -.501E+02 -.906E+02   0.387E+02 0.579E+02 0.106E+03   -.556E+01 -.635E+01 -.127E+02
   -.319E+02 -.524E+02 -.917E+02   0.389E+02 0.601E+02 0.107E+03   -.569E+01 -.631E+01 -.129E+02
   -.335E+02 -.470E+02 -.948E+02   0.408E+02 0.544E+02 0.111E+03   -.595E+01 -.602E+01 -.128E+02
   -.298E+02 -.460E+02 -.899E+02   0.367E+02 0.537E+02 0.106E+03   -.560E+01 -.629E+01 -.127E+02
   -.327E+02 -.482E+02 -.886E+02   0.401E+02 0.557E+02 0.104E+03   -.598E+01 -.610E+01 -.126E+02
   0.357E+02 0.450E+02 0.935E+02   -.428E+02 -.526E+02 -.109E+03   0.575E+01 0.623E+01 0.127E+02
   0.323E+02 0.478E+02 0.876E+02   -.391E+02 -.556E+02 -.103E+03   0.556E+01 0.630E+01 0.128E+02
   0.422E+02 0.628E+02 0.939E+02   -.496E+02 -.708E+02 -.109E+03   0.602E+01 0.655E+01 0.124E+02
   0.349E+02 0.482E+02 0.919E+02   -.424E+02 -.557E+02 -.108E+03   0.614E+01 0.614E+01 0.127E+02
   0.274E+02 0.412E+02 0.929E+02   -.343E+02 -.489E+02 -.108E+03   0.566E+01 0.627E+01 0.125E+02
   0.309E+02 0.505E+02 0.858E+02   -.381E+02 -.582E+02 -.101E+03   0.585E+01 0.629E+01 0.127E+02
   0.307E+02 0.541E+02 0.931E+02   -.377E+02 -.618E+02 -.109E+03   0.573E+01 0.625E+01 0.127E+02
   0.311E+02 0.482E+02 0.928E+02   -.381E+02 -.560E+02 -.109E+03   0.570E+01 0.626E+01 0.128E+02
   -.107E+03 -.505E+01 0.757E+01   0.125E+03 0.653E+01 -.101E+02   -.142E+02 -.121E+01 0.203E+01
   -.614E+02 -.269E+01 -.864E+02   0.825E+02 0.121E+01 0.839E+02   -.172E+02 0.124E+01 0.215E+01
   -.106E+03 -.689E+00 0.960E+01   0.123E+03 0.245E+01 -.126E+02   -.139E+02 -.145E+01 0.236E+01
   -.105E+03 -.284E+01 0.893E+01   0.122E+03 0.448E+01 -.118E+02   -.140E+02 -.134E+01 0.228E+01
   -.103E+03 -.368E+01 0.822E+01   0.121E+03 0.501E+01 -.110E+02   -.140E+02 -.109E+01 0.226E+01
   -.105E+03 -.372E+01 0.831E+01   0.123E+03 0.492E+01 -.111E+02   -.144E+02 -.976E+00 0.225E+01
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 -----------------------------------------------------------------------------------------------
   0.147E+01 -.259E+01 0.233E+01   -.242E-12 -.156E-12 -.242E-12   -.116E+01 0.223E+01 -.198E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59290      2.65058      4.98456         0.002860     -0.007282      0.003715
      1.59756     -1.02546     11.89380        -0.001564     -0.016381      0.001301
      1.81255     10.18458      4.99849        -0.010760     -0.020964      0.005226
     -0.18554      6.48888     11.88028        -0.003623     -0.011379      0.003859
     10.91863      2.62940      5.00037        -0.004779     -0.009570      0.003938
      8.93279     -1.02267     11.87203        -0.005335     -0.011846      0.007441
      9.10280     10.12640      5.01158         0.000886     -0.006857      0.003785
      7.12695      6.49801     11.85613        -0.005967     -0.012871      0.005083
     -0.05642      1.24614      1.87187         0.003571      0.011421     -0.008283
     -2.02420     -2.42350      8.76985         0.001539      0.010451     -0.007407
     -1.86185      8.74467      1.87391         0.001477      0.016188     -0.003605
     -3.83378      5.10970      8.75818         0.004794      0.011686     -0.004588
      7.27772      1.22773      1.89892         0.001148      0.010338     -0.007486
      5.30757     -2.38618      8.72277         0.002003      0.013959      0.002109
      5.47575      8.76107      1.87342         0.004523      0.008913     -0.003785
      3.47962      5.10357      8.76481         0.004219      0.010936     -0.005926
      1.86153     -5.26616     12.34502        -0.010242     -0.001342     -0.001290
      2.04055      5.95301      5.45969         0.004077     -0.014225      0.002646
      0.05735      2.29963     12.32729        -0.025414      0.001390      0.013063
     11.19423     -1.59402      5.44921         0.003649      0.005428      0.010364
      9.18055     -5.23598     12.33288        -0.006331      0.002883     -0.001507
      9.36736      5.94229      5.45460        -0.002371      0.000664     -0.001366
      7.38021      2.28027     12.33522        -0.018740     -0.004707     -0.006606
     -0.30336      5.45393      1.42173         0.019958     -0.000402     -0.005489
     -2.28163      1.81572      8.30463         0.002877      0.006434      0.016261
     -2.12317     12.95391      1.39508        -0.018535      0.012474      0.009967
     -4.09921      9.29581      8.30664         0.002276     -0.006732      0.001244
      7.01530      5.44589      1.43180         0.030213      0.000379      0.001851
      5.03898      1.78653      8.30777         0.003755     -0.014965     -0.004652
      5.22655     12.95584      1.42002         0.008149      0.003168     -0.012040
      3.22655      9.33947      8.29978         0.008699      0.004037      0.004691
      3.82933      5.39003      1.16444         0.001171      0.002239     -0.004942
      1.84327      1.74442      8.05431         0.006971     -0.000910      0.012177
      2.03016     12.89386      1.15398        -0.000689      0.001186      0.008526
      0.02952      9.29327      8.04321        -0.004876      0.001056      0.005772
     11.15609      5.38383      1.16883        -0.022304      0.004875     -0.006002
      9.19061      1.73807      8.06274        -0.004725      0.002136      0.009116
      9.34745     12.90738      1.15509        -0.026627     -0.019624     -0.008103
      7.36505      9.23740      8.06075         0.000136     -0.000387      0.001842
     -0.28359     -1.50068      5.71471        -0.007756     -0.016445     -0.004790
     -2.27896     -5.16633     12.57295         0.000914     -0.014074     -0.013022
     -2.09283      6.01431      5.70809         0.001383      0.007030      0.005366
     -4.08142      2.33991     12.58436         0.006064     -0.005640      0.022259
      7.11596     -1.51682      5.71950        -0.060380     -0.012728      0.009251
      5.04715     -5.17956     12.59766        -0.019651      0.003502     -0.001969
      5.22839      5.99538      5.72055        -0.003747     -0.002053      0.000097
      3.24532      2.35122     12.58491         0.032420     -0.000598     -0.013944
      3.77304      2.41141      1.04966         0.016771     -0.005083     -0.029185
      1.75272     -1.26003      8.01931         0.029722     -0.020035     -0.025822
      1.97411      9.92109      1.05813        -0.015178     -0.001262      0.016078
     -0.01137      6.30149      7.94300        -0.006659     -0.001587     -0.003075
     11.10725      2.39875      1.06811        -0.000383      0.003670     -0.000943
      9.18949     -1.24787      7.95954        -0.013015     -0.003176     -0.007664
      9.30048      9.92235      1.06101         0.004758      0.002889     -0.002602
      7.32085      6.25882      7.94753        -0.012295      0.002493     -0.002812
     -0.23892      1.48171      5.81875         0.008677      0.000394      0.007942
     -2.22469     -2.18418     12.68704         0.002223     -0.001782     -0.008228
     -2.05025      8.99733      5.81217        -0.004446     -0.005823      0.001518
     -4.02877      5.31508     12.68363         0.013555     -0.005010     -0.010360
      7.09553      1.46110      5.82844        -0.004447     -0.002850     -0.010076
      5.09441     -2.19396     12.70087        -0.009723      0.014893     -0.009429
      5.27956      8.98268      5.82014         0.001737     -0.004512     -0.006232
      3.29149      5.33377     12.67986         0.000046     -0.001992     -0.006998
      3.62892     -0.21092      2.67339         0.017923      0.012195     -0.000393
      1.61413     -3.86562      9.63902        -0.000634     -0.009137      0.019644
      1.83819      7.31334      2.72654         0.014701      0.026492      0.011259
     -0.13929      3.68492      9.60407        -0.021824     -0.005644      0.003085
     10.96317     -0.21301      2.72762         0.001924     -0.009780     -0.007502
      8.99076     -3.85942      9.61439         0.000555      0.004713      0.007685
      9.16143      7.31034      2.72763        -0.010720     -0.000064      0.003112
      7.18064      3.64661      9.61389        -0.009342      0.008135      0.012806
     -0.09885      4.09040      4.15110         0.005971      0.017145      0.004543
     -2.08200      0.42893     11.02524        -0.000425      0.002404     -0.021555
     -1.94118     11.59495      4.12354        -0.034028     -0.010320     -0.028215
     -3.88781      7.92863     11.02804         0.019786      0.001979     -0.001743
      7.22232      4.07468      4.15892        -0.008143      0.009374      0.000580
      5.23635      0.41695     11.03528         0.012575      0.001147     -0.007115
      5.47671     11.58272      4.14010        -0.021746      0.006307      0.003556
      3.43688      7.94700     11.02104         0.002855     -0.003189     -0.003244
     -1.79585     -1.95884      5.83324        -0.004373      0.020061      0.017417
     -3.79997     -5.60958     12.70575         0.001264      0.003553     -0.002541
     -3.61495      5.57359      5.83716        -0.003446      0.003853      0.003302
     -5.60379      1.90302     12.71738        -0.002590      0.003358     -0.004126
      5.61114     -1.98773      5.89789         0.043562      0.036207      0.006193
      3.52883     -5.63468     12.73143         0.008878      0.006035     -0.003157
      3.70356      5.56267      5.85236         0.013316      0.009689     -0.005225
      1.72161      1.91936     12.71641        -0.022479      0.000238     -0.002363
      5.35228      5.82838      1.04017        -0.022072      0.005262     -0.004884
      3.37192      2.15825      7.92247         0.002785      0.005830     -0.010549
      3.55619     13.32124      1.04019        -0.002676     -0.000192     -0.016949
      1.55666      9.72258      7.92563         0.006568     -0.000095     -0.005065
     12.67863      5.82418      1.03882        -0.002640      0.002164     -0.001509
     10.70410      2.20256      7.92244         0.020090      0.005491     -0.002430
     10.86762     13.34576      1.00939         0.023503      0.009101     -0.001296
      8.88734      9.66911      7.91807         0.004791     -0.003041      0.001746
      3.87774      1.35155      2.26403        -0.001145     -0.012627      0.001395
      1.78689     -2.27976      9.27110         0.002517      0.008527      0.002811
      2.10280      8.86901      2.28231        -0.003977      0.004518     -0.019469
      0.11045      5.24795      9.17003         0.014398     -0.017246     -0.006379
     11.22317      1.34761      2.29564         0.000742      0.005739     -0.002991
      9.28937     -2.30543      9.18166         0.008478     -0.001693      0.000548
      9.41584      8.86884      2.28633         0.004677      0.009285     -0.011375
      7.44787      5.20106      9.16663         0.006880     -0.000095     -0.008894
     -0.35871      2.53364      4.59454        -0.007391      0.005709     -0.007030
     -2.33646     -1.13121     11.46138        -0.002028      0.004359      0.004493
     -2.19409     10.04374      4.58232        -0.015601     -0.000029     -0.006560
     -4.16044      6.37332     11.46665        -0.009789      0.014375     -0.005762
      6.97218      2.51778      4.60663         0.001436      0.007341     -0.000683
      4.97289     -1.13914     11.47773        -0.000154     -0.002940      0.007656
      5.18768     10.03169      4.58821        -0.009052      0.004032      0.006606
      3.17469      6.38536     11.45190        -0.010432     -0.014011      0.017745
      5.03219      2.31559      0.10144        -0.012706      0.004651     -0.004478
      3.06161     -1.43281      7.14664         0.013396      0.006911      0.012689
      3.22277      9.85662      0.09103         0.016871     -0.008348     -0.033434
      1.23929      6.22159      6.97847        -0.005505     -0.002316     -0.006538
     12.35804      2.31546      0.10347         0.002315      0.000693     -0.005544
     10.43437     -1.33974      6.99066        -0.001886      0.011536      0.003634
     10.55243      9.83768      0.09937        -0.007265      0.003684      0.006379
      8.56810      6.19346      6.97800         0.001977      0.000211     -0.012450
     -1.49049      1.55693      6.78028         0.001342      0.001458      0.004429
     -3.47289     -2.10170     13.65544         0.006524     -0.003532      0.010204
     -3.29662      9.06390      6.78237        -0.002483     -0.003878      0.018238
     -5.28056      5.37935     13.64537        -0.004853      0.006306      0.014562
      5.83791      1.52592      6.78546         0.012636     -0.005421      0.002811
      3.84833     -2.11249     13.67070         0.015821     -0.008471     -0.004724
      4.02000      9.07771      6.77219        -0.004898      0.002293      0.012967
      2.04032      5.41171     13.64412         0.014006     -0.001882     -0.001808
      4.85190     -1.08643      2.07240        -0.025178      0.018506     -0.003988
      2.84543     -4.69374      8.97072        -0.013395     -0.008694      0.008877
      3.04911      6.42894      2.10142        -0.012774      0.006773      0.014072
      1.08097      2.80846      8.98207        -0.015163      0.003762      0.004215
     12.18029     -1.08808      2.10138        -0.008565     -0.000705     -0.003947
     10.19970     -4.76030      9.00926        -0.010578     -0.002773     -0.000051
     10.37643      6.42826      2.10462         0.001327     -0.007935     -0.003705
      8.39924      2.75821      9.01168        -0.001202     -0.003991      0.002808
     -1.31489      4.97433      4.76762         0.020613     -0.005651     -0.003776
     -3.30489      1.29576     11.65077         0.022710     -0.021726     -0.026704
      0.49047     -2.53021      4.76439        -0.012997     -0.012660     -0.034254
     -5.09671      8.82601     11.64064        -0.006201      0.006965      0.010753
      6.00243      4.95065      4.78139         0.007720      0.009350     -0.002078
      4.02187      1.30329     11.65200        -0.000757      0.008572      0.003186
      4.29196     12.49900      4.76078        -0.008467     -0.000639      0.005984
      2.22558      8.82342     11.65411         0.011914     -0.006478     -0.010490
      3.74075     -0.23356      4.26715         0.037545     -0.017235      0.015376
      1.73070     -3.94930     11.22350         0.004234     -0.010365     -0.004997
      1.93323      7.26465      4.31813        -0.000643     -0.004925     -0.015768
     -0.05207      3.62314     11.19610         0.008796     -0.014148      0.001433
     11.05094     -0.27435      4.31921         0.001112      0.002405     -0.002705
      9.06002     -3.91142     11.20714         0.001159     -0.012819      0.005729
      9.25362      7.26098      4.31990         0.003412     -0.009339     -0.002873
      7.25827      3.60217     11.20593         0.008772     -0.008263      0.010630
     -0.18347      4.13730      2.55866        -0.005391      0.004757      0.001175
     -2.16730      0.49314      9.43350        -0.003782     -0.006163      0.031130
     -2.03540     11.63899      2.53405        -0.014256     -0.010434      0.027421
     -3.97272      7.97359      9.43558        -0.005515      0.004892     -0.006729
      7.12584      4.12733      2.56730        -0.002605     -0.004804      0.009933
      5.15209      0.47026      9.44310         0.003348     -0.000399      0.021331
      5.37723     11.63351      2.54819        -0.015670     -0.000515      0.004392
      3.34469      8.01584      9.43005        -0.006773      0.003106      0.010995
      3.67952      3.87947      1.72599        -0.004678     -0.010963      0.001191
      1.66702      0.23979      8.62695         0.006381     -0.017373     -0.010163
      1.86768     11.39134      1.73253        -0.002852     -0.020343     -0.004888
     -0.12357      7.77864      8.60210         0.006414     -0.003001     -0.005500
     11.00908      3.87284      1.73442         0.004270      0.012176     -0.005138
      9.08484      0.22443      8.62696         0.005075     -0.003250      0.003606
      9.20166     11.39772      1.72212         0.004860      0.019390     -0.007628
      7.21405      7.72673      8.62501        -0.000935      0.011806     -0.009990
     -0.13343      0.00943      5.15212        -0.007518     -0.017015      0.002970
     -2.13150     -3.65449     12.01085        -0.001692     -0.003323      0.014784
     -1.94033      7.52509      5.14387         0.001598     -0.004946      0.011256
     -3.92362      3.84584     12.01219        -0.012203     -0.017880     -0.010717
      7.22162     -0.00424      5.15047         0.002884      0.010278      0.014680
      5.18729     -3.66806     12.03620         0.000266     -0.007858      0.008717
      5.37832      7.50663      5.15937        -0.006165     -0.016146      0.006652
      3.39886      3.85983     12.01499        -0.008750     -0.004541      0.009815
      1.30579      4.55261      4.73492        -0.014555     -0.002342     -0.010266
     -0.67944      0.89935     11.60624        -0.000853      0.005481      0.001821
     -0.52063     12.04158      4.68747         0.004951      0.059051      0.012568
     -2.47926      8.37460     11.61590        -0.006984     -0.000512      0.001051
      8.62882      4.54338      4.73158         0.009419      0.010400     -0.000935
      6.64278      0.87974     11.61481        -0.007171     -0.003254     -0.012720
      6.88843     12.02730      4.72032        -0.002603      0.007872     -0.000107
      4.84396      8.40326     11.60339        -0.003671      0.005942     -0.001940
      2.22338     -0.68169      2.10691         0.010499     -0.007263      0.021404
      0.21816     -4.34795      9.05502         0.001519     -0.003460     -0.003064
      0.43038      6.85333      2.14959        -0.010858     -0.014197     -0.004396
     -1.54285      3.21607      9.02335         0.024184      0.001594      0.006333
      9.55910     -0.67794      2.14431         0.004970      0.008411      0.006209
      7.58501     -4.30430      9.01948         0.005516      0.001249      0.002437
      7.75342      6.84449      2.15536         0.016322      0.006427      0.012361
      5.77681      3.18608      9.02812         0.008137      0.001099     -0.001642
      1.15802      1.77719      6.58405         0.005452     -0.001329     -0.007287
     -0.82634     -1.88822     13.45200        -0.006411     -0.008625     -0.007549
     -0.65414      9.31706      6.56963         0.001118     -0.011084     -0.000497
     -2.62934      5.61570     13.44402         0.013806     -0.008200     -0.008999
      8.48706      1.76469      6.60117         0.003830     -0.001884      0.003254
      6.49548     -1.89470     13.45889         0.011418     -0.010143      0.017265
      6.67095      9.27324      6.59531        -0.000074      0.001129      0.011206
      4.68389      5.63745     13.44713         0.006351     -0.001193      0.024768
      2.37726      2.11682      0.28414        -0.005537      0.010349     -0.004964
      0.39252     -1.53807      7.18744        -0.004083      0.002397     -0.016242
      0.57640      9.61787      0.29613         0.014496      0.010513      0.014567
     -1.40517      5.98706      7.17781         0.000549      0.003488     -0.014348
      9.71028      2.09654      0.30624         0.000732      0.006924     -0.000866
      7.80720     -1.53819      7.18226         0.009306      0.012681      0.004879
      7.90288      9.62662      0.29619        -0.003852      0.003196     -0.000695
      5.92163      5.95946      7.18720        -0.002338      0.007867     -0.006947
      3.84469     -1.56494      5.49121         0.001292     -0.008447     -0.024061
 -----------------------------------------------------------------------------------
    total drift:                                0.064783     -0.024771     -0.008754


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.83520876 eV

  energy  without entropy=    -2156.83520876  energy(sigma->0) =    -2156.83520876

 d Force = 0.2340894E-03[ 0.628E-05, 0.462E-03]  d Energy = 0.2473500E-03-0.133E-04
 d Force = 0.1341669E+01[ 0.134E+01, 0.134E+01]  d Ewald  = 0.1341670E+01-0.900E-06


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


    POTLOK:  cpu time      1.5782: real time      1.5850


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




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


    WAVPRE:  cpu time      0.0201: real time      0.0715
    FEWALD:  cpu time      0.0106: real time      0.0107
    ORTHCH:  cpu time      0.6809: real time      0.6845
    POTLOK:  cpu time      1.5748: real time      1.5817
    EDDIAG:  cpu time     81.8729: real time     82.3152
    CHARGE:  cpu time      0.2243: real time      0.2254
 writing wavefunctions
     LOOP+:  cpu time   3508.4521: real time   3535.6766


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




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


    POTLOK:  cpu time      1.8538: real time      1.8640
    SETDIJ:  cpu time      1.9648: real time      1.9737
    TRIAL :  cpu time    104.4971: real time    105.0430
    CORREC:  cpu time     83.9714: real time     84.3779
    CHARGE:  cpu time      0.2285: real time      0.2296
    --------------------------------------------
      LOOP:  cpu time    192.5314: real time    193.5042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4009592E-01  (-0.3431687E-01)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4691490 magnetization       2.2133831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.75700371
  -Hartree energ DENC   =    -27381.34425827
  -exchange      EXHF   =      4798.97453032
  -V(xc)+E(xc)   XCENC  =      1949.61688790
  PAW double counting   =    316777.89710767  -315947.25948097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.30678515
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.79511204 eV

  energy without entropy =    -2156.79511204  energy(sigma->0) =    -2156.79511204
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0572: real time      0.0576
    SETDIJ:  cpu time      1.5221: real time      1.5277
    TRIAL :  cpu time     84.1945: real time     84.6129
    CORREC:  cpu time     84.0891: real time     84.5037
    CHARGE:  cpu time      0.2268: real time      0.2279
    --------------------------------------------
      LOOP:  cpu time    170.0908: real time    170.9356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3431683E-01  (-0.5786108E-02)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4705703 magnetization       2.2134396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.75700371
  -Hartree energ DENC   =    -27381.07104729
  -exchange      EXHF   =      4798.96769554
  -V(xc)+E(xc)   XCENC  =      1949.61344329
  PAW double counting   =    316779.65660814  -315949.00705735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.61595765
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82942887 eV

  energy without entropy =    -2156.82942887  energy(sigma->0) =    -2156.82942887
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0562: real time      0.0565
    SETDIJ:  cpu time      1.5221: real time      1.5279
    TRIAL :  cpu time     84.0403: real time     84.4256
    CORREC:  cpu time     84.3145: real time     84.7063
    CHARGE:  cpu time      0.2247: real time      0.2257
    --------------------------------------------
      LOOP:  cpu time    170.1685: real time    170.9551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5786102E-02  (-0.8590297E-03)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4703280 magnetization       2.2132618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.75700371
  -Hartree energ DENC   =    -27381.17115817
  -exchange      EXHF   =      4798.97415249
  -V(xc)+E(xc)   XCENC  =      1949.61706284
  PAW double counting   =    316774.53578044  -315943.90179498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.51614404
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83521498 eV

  energy without entropy =    -2156.83521498  energy(sigma->0) =    -2156.83521498
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0561: real time      0.0565
    SETDIJ:  cpu time      1.5192: real time      1.5248
    TRIAL :  cpu time     83.9977: real time     84.3849
    CORREC:  cpu time     84.2281: real time     84.6403
    CHARGE:  cpu time      0.2233: real time      0.2242
    --------------------------------------------
      LOOP:  cpu time    170.0255: real time    170.8431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8590295E-03  (-0.1737206E-03)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4704338 magnetization       2.2133270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.75700371
  -Hartree energ DENC   =    -27381.19754735
  -exchange      EXHF   =      4798.97498185
  -V(xc)+E(xc)   XCENC  =      1949.61739571
  PAW double counting   =    316772.22059011  -315941.58006451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.49831628
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83607401 eV

  energy without entropy =    -2156.83607401  energy(sigma->0) =    -2156.83607401
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0553: real time      0.0556
    SETDIJ:  cpu time      1.5174: real time      1.5232
    TRIAL :  cpu time     84.0622: real time     84.4642
    CORREC:  cpu time     89.7134: real time     90.1630
    CHARGE:  cpu time      0.2266: real time      0.2276
    --------------------------------------------
      LOOP:  cpu time    175.5844: real time    176.4464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1737206E-03  (-0.4316101E-04)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4703961 magnetization       2.2133291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.75700371
  -Hartree energ DENC   =    -27381.19880264
  -exchange      EXHF   =      4798.97421095
  -V(xc)+E(xc)   XCENC  =      1949.61710434
  PAW double counting   =    316771.35007690  -315940.71328357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.49244015
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83624773 eV

  energy without entropy =    -2156.83624773  energy(sigma->0) =    -2156.83624773
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0564: real time      0.0567
    SETDIJ:  cpu time      1.5215: real time      1.5270
    TRIAL :  cpu time     84.1260: real time     84.5340
    CORREC:  cpu time     84.2143: real time     84.6198
    CHARGE:  cpu time      0.2249: real time      0.2259
    --------------------------------------------
      LOOP:  cpu time    170.1443: real time    170.9770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4316089E-04  (-0.1423840E-04)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4704532 magnetization       2.2133325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.75700371
  -Hartree energ DENC   =    -27381.19034181
  -exchange      EXHF   =      4798.97417963
  -V(xc)+E(xc)   XCENC  =      1949.61697460
  PAW double counting   =    316771.72578140  -315941.08763854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.50213262
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83629089 eV

  energy without entropy =    -2156.83629089  energy(sigma->0) =    -2156.83629089
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0561: real time      0.0565
    SETDIJ:  cpu time      1.5194: real time      1.5251
    TRIAL :  cpu time     84.1320: real time     84.5417
    CORREC:  cpu time    116.1611: real time    116.7076
    CHARGE:  cpu time      3.3698: real time      3.3841
    --------------------------------------------
      LOOP:  cpu time    205.2485: real time    206.2274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1423852E-04  (-0.6576649E-05)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4704942 magnetization       2.2133305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.75700371
  -Hartree energ DENC   =    -27381.20045104
  -exchange      EXHF   =      4798.97501812
  -V(xc)+E(xc)   XCENC  =      1949.61737743
  PAW double counting   =    316772.19528922  -315941.55741093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.49301438
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83630513 eV

  energy without entropy =    -2156.83630513  energy(sigma->0) =    -2156.83630513
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0790: real time      0.0794
    SETDIJ:  cpu time      1.5189: real time      1.5246
    TRIAL :  cpu time     83.9477: real time     84.3578
    CORREC:  cpu time     84.6857: real time     85.0826
    CHARGE:  cpu time      0.2247: real time      0.2257
    --------------------------------------------
      LOOP:  cpu time    170.5094: real time    171.3262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6576513E-05  (-0.3159918E-05)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4704735 magnetization       2.2133175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.75700371
  -Hartree energ DENC   =    -27381.20584796
  -exchange      EXHF   =      4798.97518177
  -V(xc)+E(xc)   XCENC  =      1949.61747189
  PAW double counting   =    316772.18850677  -315941.55125481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.48725582
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83631170 eV

  energy without entropy =    -2156.83631170  energy(sigma->0) =    -2156.83631170
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0560
    SETDIJ:  cpu time      1.5223: real time      1.5280
    TRIAL :  cpu time     84.1317: real time     84.5257
    CORREC:  cpu time     84.3409: real time     84.7441
    CHARGE:  cpu time      0.2241: real time      0.2251
    --------------------------------------------
      LOOP:  cpu time    170.2860: real time    171.0937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3160058E-05  (-0.1571487E-05)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4704862 magnetization       2.2133199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.75700371
  -Hartree energ DENC   =    -27381.20319715
  -exchange      EXHF   =      4798.97503390
  -V(xc)+E(xc)   XCENC  =      1949.61736943
  PAW double counting   =    316771.90168737  -315941.26394921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.49014566
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83631486 eV

  energy without entropy =    -2156.83631486  energy(sigma->0) =    -2156.83631486
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0552
    SETDIJ:  cpu time      1.5215: real time      1.5271
    TRIAL :  cpu time     84.0861: real time     84.5109
    CORREC:  cpu time     84.3464: real time     84.7503
    CHARGE:  cpu time      0.2243: real time      0.2258
    --------------------------------------------
      LOOP:  cpu time    170.2424: real time    171.0805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1571563E-05  (-0.8166581E-06)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4705063 magnetization       2.2133233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.75700371
  -Hartree energ DENC   =    -27381.20438552
  -exchange      EXHF   =      4798.97517491
  -V(xc)+E(xc)   XCENC  =      1949.61743709
  PAW double counting   =    316771.64558323  -315941.00794617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.48906644
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83631643 eV

  energy without entropy =    -2156.83631643  energy(sigma->0) =    -2156.83631643
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0571
    SETDIJ:  cpu time      1.5206: real time      1.5262
    TRIAL :  cpu time     91.0614: real time     93.8605
    CORREC:  cpu time     84.1474: real time     84.5743
    EDDIAG:  cpu time     82.1173: real time     82.4938
    CHARGE:  cpu time      0.2427: real time      0.2437
    --------------------------------------------
      LOOP:  cpu time    259.1473: real time    262.7684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8169081E-06  (-0.5640200E-06)
 number of electron    1125.0000049 magnetization       2.9999999
 augmentation part      144.4705003 magnetization       2.2133193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.75700371
  -Hartree energ DENC   =    -27381.20633090
  -exchange      EXHF   =      4798.97523724
  -V(xc)+E(xc)   XCENC  =      1949.61750930
  PAW double counting   =    316771.56871813  -315940.93131883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.48707616
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83631725 eV

  energy without entropy =    -2156.83631725  energy(sigma->0) =    -2156.83631725
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8949


 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  -6.4463       2  -6.3483       3  -6.4024       4  -6.3668       5  -6.4160
       6  -6.3828       7  -6.3582       8  -6.3900       9  -6.4186      10  -6.3682
      11  -6.3968      12  -6.3685      13  -6.4129      14  -6.2130      15  -6.3932
      16  -6.4116      17 -69.3481      18 -69.4054      19 -69.4062      20 -69.3667
      21 -69.3979      22 -69.4067      23 -69.3822      24 -69.4173      25 -69.3913
      26 -69.4053      27 -69.3777      28 -69.3957      29 -69.3923      30 -69.4214
      31 -69.4212      32 -84.0322      33 -84.0517      34 -84.0340      35 -84.0430
      36 -84.0350      37 -84.0195      38 -84.0154      39 -84.0097      40 -84.0107
      41 -84.0325      42 -84.0271      43 -84.0138      44 -83.8840      45 -84.0168
      46 -84.0351      47 -84.0212      48 -83.9954      49 -83.9688      50 -84.0164
      51 -84.0292      52 -84.0262      53 -83.9650      54 -84.0098      55 -84.0196
      56 -84.0228      57 -84.0309      58 -84.0337      59 -84.0144      60 -84.0122
      61 -83.9996      62 -84.0272      63 -84.0187      64 -83.6987      65 -83.6355
      66 -83.6805      67 -83.7023      68 -83.6866      69 -83.6735      70 -83.6870
      71 -83.6719      72 -83.6876      73 -83.6702      74 -83.7207      75 -83.6887
      76 -83.6890      77 -83.6658      78 -83.6794      79 -83.6773      80 -64.7136
      81 -64.7555      82 -64.7534      83 -64.7534      84 -64.6319      85 -64.7574
      86 -64.7656      87 -64.7503      88 -64.7655      89 -64.7649      90 -64.7717
      91 -64.7459      92 -64.7643      93 -64.7548      94 -64.7567      95 -64.7402
      96 -65.5793      97 -65.5373      98 -65.5644      99 -65.5794     100 -65.5733
     101 -65.5606     102 -65.5621     103 -65.5711     104 -65.5779     105 -65.5626
     106 -65.6135     107 -65.5698     108 -65.5678     109 -65.5403     110 -65.5787
     111 -65.5740     112 -64.6368     113 -64.6961     114 -64.6435     115 -64.6405
     116 -64.6549     117 -64.6300     118 -64.6307     119 -64.6505     120 -64.6517
     121 -64.6549     122 -64.6488     123 -64.6535     124 -64.6430     125 -64.6236
     126 -64.6488     127 -64.6454     128 -65.4843     129 -65.4362     130 -65.4545
     131 -65.4672     132 -65.4435     133 -65.4346     134 -65.4514     135 -65.4422
     136 -65.4477     137 -65.4371     138 -65.4836     139 -65.4557     140 -65.4564
     141 -65.4364     142 -65.4247     143 -65.4341     144 -64.7161     145 -64.3719
     146 -64.4144     147 -64.4296     148 -64.4256     149 -64.4046     150 -64.4213
     151 -64.4077     152 -64.4251     153 -64.4059     154 -64.4733     155 -64.4181
     156 -64.4219     157 -64.3972     158 -64.4376     159 -64.4120     160 -65.4604
     161 -65.4777     162 -65.4492     163 -65.4317     164 -65.4456     165 -65.4401
     166 -65.4269     167 -65.4405     168 -65.4632     169 -65.4425     170 -65.4429
     171 -65.4364     172 -65.4155     173 -65.4183     174 -65.4461     175 -65.4400
     176 -64.4012     177 -64.3875     178 -64.7236     179 -64.4005     180 -64.4021
     181 -64.3793     182 -64.4065     183 -64.3901     184 -64.4619     185 -64.3750
     186 -64.3990     187 -64.3986     188 -64.4012     189 -64.3837     190 -64.3923
     191 -64.3913     192 -65.5393     193 -65.5336     194 -65.5144     195 -65.5339
     196 -65.5241     197 -65.5089     198 -65.5235     199 -65.5157     200 -65.5277
     201 -65.5572     202 -65.5204     203 -65.5126     204 -65.5204     205 -65.4539
     206 -65.5158     207 -65.5253     208 -41.7002



 E-fermi :  -0.8797     XC(G=0):  -6.7128     alpha+bet : -9.1957

 Fermi energy:        -1.5361081878

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7885      1.00000
      2     -23.7633      1.00000
      3     -23.7518      1.00000
      4     -23.7473      1.00000
      5     -23.6366      1.00000
      6     -23.6259      1.00000
      7     -23.6114      1.00000
      8     -23.6099      1.00000
      9     -23.3721      1.00000
     10     -23.3413      1.00000
     11     -23.3355      1.00000
     12     -23.3154      1.00000
     13     -23.3046      1.00000
     14     -23.2858      1.00000
     15     -23.2705      1.00000
     16     -23.2517      1.00000
     17     -23.0704      1.00000
     18     -23.0442      1.00000
     19     -23.0326      1.00000
     20     -23.0183      1.00000
     21     -23.0157      1.00000
     22     -23.0103      1.00000
     23     -22.9967      1.00000
     24     -22.9934      1.00000
     25     -22.9925      1.00000
     26     -22.9802      1.00000
     27     -22.9603      1.00000
     28     -22.9575      1.00000
     29     -22.6254      1.00000
     30     -22.5904      1.00000
     31     -22.5751      1.00000
     32     -22.5522      1.00000
     33     -22.4568      1.00000
     34     -22.3877      1.00000
     35     -22.3725      1.00000
     36     -22.3563      1.00000
     37     -22.3484      1.00000
     38     -22.3273      1.00000
     39     -22.3144      1.00000
     40     -22.3096      1.00000
     41     -22.2982      1.00000
     42     -22.2965      1.00000
     43     -22.2774      1.00000
     44     -22.2671      1.00000
     45     -21.8521      1.00000
     46     -21.8505      1.00000
     47     -21.8331      1.00000
     48     -21.8274      1.00000
     49     -21.8248      1.00000
     50     -21.8236      1.00000
     51     -21.8223      1.00000
     52     -21.8182      1.00000
     53     -21.8140      1.00000
     54     -21.8138      1.00000
     55     -21.8092      1.00000
     56     -21.8084      1.00000
     57     -21.8007      1.00000
     58     -21.8000      1.00000
     59     -21.7981      1.00000
     60     -21.7959      1.00000
     61     -21.7942      1.00000
     62     -21.7922      1.00000
     63     -21.7818      1.00000
     64     -21.7768      1.00000
     65     -21.7377      1.00000
     66     -21.5470      1.00000
     67     -21.5044      1.00000
     68     -21.4882      1.00000
     69     -21.4863      1.00000
     70     -21.4674      1.00000
     71     -21.4136      1.00000
     72     -21.4028      1.00000
     73     -21.3911      1.00000
     74     -21.3720      1.00000
     75     -21.3703      1.00000
     76     -21.3598      1.00000
     77     -21.3544      1.00000
     78     -21.3531      1.00000
     79     -21.3455      1.00000
     80     -21.2637      1.00000
     81     -21.2339      1.00000
     82     -21.1769      1.00000
     83     -21.1375      1.00000
     84     -21.1190      1.00000
     85     -21.1003      1.00000
     86     -21.0943      1.00000
     87     -21.0786      1.00000
     88     -21.0615      1.00000
     89     -21.0563      1.00000
     90     -21.0417      1.00000
     91     -21.0339      1.00000
     92     -21.0188      1.00000
     93     -21.0038      1.00000
     94     -20.9955      1.00000
     95     -20.9894      1.00000
     96     -20.9854      1.00000
     97     -20.9808      1.00000
     98     -20.9740      1.00000
     99     -20.9608      1.00000
    100     -20.9505      1.00000
    101     -20.9482      1.00000
    102     -20.9449      1.00000
    103     -20.9373      1.00000
    104     -20.9328      1.00000
    105     -20.9293      1.00000
    106     -20.9265      1.00000
    107     -20.9194      1.00000
    108     -20.9188      1.00000
    109     -20.8983      1.00000
    110     -20.8933      1.00000
    111     -20.8812      1.00000
    112     -20.8530      1.00000
    113     -20.7747      1.00000
    114     -20.7467      1.00000
    115     -20.7388      1.00000
    116     -20.7321      1.00000
    117     -20.7255      1.00000
    118     -20.7206      1.00000
    119     -20.7144      1.00000
    120     -20.7108      1.00000
    121     -20.6430      1.00000
    122     -20.5588      1.00000
    123     -20.5486      1.00000
    124     -20.5478      1.00000
    125     -20.5455      1.00000
    126     -20.5421      1.00000
    127     -20.5369      1.00000
    128     -20.5335      1.00000
    129     -13.7331      1.00000
    130     -13.7105      1.00000
    131     -13.7075      1.00000
    132     -13.7045      1.00000
    133     -13.7004      1.00000
    134     -13.6972      1.00000
    135     -13.6909      1.00000
    136     -13.6860      1.00000
    137     -13.6845      1.00000
    138     -13.6814      1.00000
    139     -13.6806      1.00000
    140     -13.6789      1.00000
    141     -13.6770      1.00000
    142     -13.6741      1.00000
    143     -13.6739      1.00000
    144     -13.6670      1.00000
    145     -13.6638      1.00000
    146     -13.6627      1.00000
    147     -13.6619      1.00000
    148     -13.6615      1.00000
    149     -13.6598      1.00000
    150     -13.6540      1.00000
    151     -13.6530      1.00000
    152     -13.6519      1.00000
    153     -13.6463      1.00000
    154     -13.6392      1.00000
    155     -13.6378      1.00000
    156     -13.6374      1.00000
    157     -13.6355      1.00000
    158     -13.6352      1.00000
    159     -13.6331      1.00000
    160     -13.6278      1.00000
    161     -13.6274      1.00000
    162     -13.6239      1.00000
    163     -13.6214      1.00000
    164     -13.6170      1.00000
    165     -13.6151      1.00000
    166     -13.6112      1.00000
    167     -13.6058      1.00000
    168     -13.5988      1.00000
    169     -13.5890      1.00000
    170     -13.5870      1.00000
    171     -13.5852      1.00000
    172     -13.5742      1.00000
    173     -13.5704      1.00000
    174     -13.5101      1.00000
    175     -13.4879      1.00000
    176     -13.4416      1.00000
    177     -11.7969      1.00000
    178     -11.6829      1.00000
    179     -11.6163      1.00000
    180     -11.5798      1.00000
    181     -11.1968      1.00000
    182     -11.1921      1.00000
    183     -11.0750      1.00000
    184     -11.0634      1.00000
    185     -11.0212      1.00000
    186     -10.9445      1.00000
    187     -10.9405      1.00000
    188     -10.8970      1.00000
    189     -10.8915      1.00000
    190     -10.8318      1.00000
    191     -10.7942      1.00000
    192     -10.7362      1.00000
    193     -10.3960      1.00000
    194     -10.3620      1.00000
    195     -10.3121      1.00000
    196     -10.2990      1.00000
    197     -10.2624      1.00000
    198     -10.2232      1.00000
    199     -10.1799      1.00000
    200     -10.1508      1.00000
    201     -10.0736      1.00000
    202     -10.0482      1.00000
    203     -10.0207      1.00000
    204     -10.0081      1.00000
    205      -9.4634      1.00000
    206      -9.2814      1.00000
    207      -9.1586      1.00000
    208      -9.1437      1.00000
    209      -9.1274      1.00000
    210      -9.1099      1.00000
    211      -9.0909      1.00000
    212      -9.0813      1.00000
    213      -9.0701      1.00000
    214      -9.0284      1.00000
    215      -9.0068      1.00000
    216      -8.9011      1.00000
    217      -8.8608      1.00000
    218      -8.7160      1.00000
    219      -8.6604      1.00000
    220      -8.6293      1.00000
    221      -8.5024      1.00000
    222      -8.4118      1.00000
    223      -8.3056      1.00000
    224      -8.2594      1.00000
    225      -8.2363      1.00000
    226      -8.2309      1.00000
    227      -8.2134      1.00000
    228      -8.2113      1.00000
    229      -8.1929      1.00000
    230      -8.1913      1.00000
    231      -8.1825      1.00000
    232      -8.1527      1.00000
    233      -8.1257      1.00000
    234      -8.1026      1.00000
    235      -8.0878      1.00000
    236      -8.0733      1.00000
    237      -8.0534      1.00000
    238      -8.0315      1.00000
    239      -8.0300      1.00000
    240      -8.0066      1.00000
    241      -7.9828      1.00000
    242      -7.9614      1.00000
    243      -7.9462      1.00000
    244      -7.9120      1.00000
    245      -7.8547      1.00000
    246      -7.8378      1.00000
    247      -7.8309      1.00000
    248      -7.7953      1.00000
    249      -7.7777      1.00000
    250      -7.7618      1.00000
    251      -7.7569      1.00000
    252      -7.6985      1.00000
    253      -7.6829      1.00000
    254      -7.6648      1.00000
    255      -7.6553      1.00000
    256      -7.6320      1.00000
    257      -7.5812      1.00000
    258      -7.3040      1.00000
    259      -7.1314      1.00000
    260      -7.0382      1.00000
    261      -7.0270      1.00000
    262      -7.0216      1.00000
    263      -7.0086      1.00000
    264      -7.0039      1.00000
    265      -6.9883      1.00000
    266      -6.9786      1.00000
    267      -6.9712      1.00000
    268      -6.9669      1.00000
    269      -6.9501      1.00000
    270      -6.8870      1.00000
    271      -6.8793      1.00000
    272      -6.8389      1.00000
    273      -6.8341      1.00000
    274      -6.8268      1.00000
    275      -6.8156      1.00000
    276      -6.8142      1.00000
    277      -6.8052      1.00000
    278      -6.7719      1.00000
    279      -6.7449      1.00000
    280      -6.6828      1.00000
    281      -6.6700      1.00000
    282      -6.6624      1.00000
    283      -6.6544      1.00000
    284      -6.6482      1.00000
    285      -6.6246      1.00000
    286      -6.6130      1.00000
    287      -6.5983      1.00000
    288      -6.5485      1.00000
    289      -6.5295      1.00000
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    767      12.0017      0.00000
    768      12.0141      0.00000
 Fermi energy:        -0.8796528622

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7877      1.00000
      2     -23.7624      1.00000
      3     -23.7504      1.00000
      4     -23.7469      1.00000
      5     -23.6365      1.00000
      6     -23.6246      1.00000
      7     -23.6107      1.00000
      8     -23.6086      1.00000
      9     -23.3707      1.00000
     10     -23.3402      1.00000
     11     -23.3344      1.00000
     12     -23.3146      1.00000
     13     -23.3032      1.00000
     14     -23.2843      1.00000
     15     -23.2694      1.00000
     16     -23.2510      1.00000
     17     -23.0686      1.00000
     18     -23.0437      1.00000
     19     -23.0307      1.00000
     20     -23.0181      1.00000
     21     -23.0152      1.00000
     22     -23.0100      1.00000
     23     -22.9956      1.00000
     24     -22.9931      1.00000
     25     -22.9913      1.00000
     26     -22.9782      1.00000
     27     -22.9592      1.00000
     28     -22.9552      1.00000
     29     -22.6235      1.00000
     30     -22.5894      1.00000
     31     -22.5731      1.00000
     32     -22.5518      1.00000
     33     -22.4554      1.00000
     34     -22.3867      1.00000
     35     -22.3712      1.00000
     36     -22.3559      1.00000
     37     -22.3467      1.00000
     38     -22.3263      1.00000
     39     -22.3133      1.00000
     40     -22.3080      1.00000
     41     -22.2971      1.00000
     42     -22.2958      1.00000
     43     -22.2757      1.00000
     44     -22.2659      1.00000
     45     -21.8517      1.00000
     46     -21.8510      1.00000
     47     -21.8343      1.00000
     48     -21.8273      1.00000
     49     -21.8239      1.00000
     50     -21.8236      1.00000
     51     -21.8222      1.00000
     52     -21.8181      1.00000
     53     -21.8138      1.00000
     54     -21.8137      1.00000
     55     -21.8091      1.00000
     56     -21.8083      1.00000
     57     -21.8007      1.00000
     58     -21.7997      1.00000
     59     -21.7979      1.00000
     60     -21.7953      1.00000
     61     -21.7940      1.00000
     62     -21.7915      1.00000
     63     -21.7806      1.00000
     64     -21.7768      1.00000
     65     -21.7350      1.00000
     66     -21.5451      1.00000
     67     -21.5035      1.00000
     68     -21.4872      1.00000
     69     -21.4842      1.00000
     70     -21.4663      1.00000
     71     -21.4130      1.00000
     72     -21.4023      1.00000
     73     -21.3904      1.00000
     74     -21.3719      1.00000
     75     -21.3698      1.00000
     76     -21.3597      1.00000
     77     -21.3541      1.00000
     78     -21.3529      1.00000
     79     -21.3455      1.00000
     80     -21.2574      1.00000
     81     -21.2210      1.00000
     82     -21.1559      1.00000
     83     -21.1347      1.00000
     84     -21.1169      1.00000
     85     -21.0941      1.00000
     86     -21.0817      1.00000
     87     -21.0690      1.00000
     88     -21.0536      1.00000
     89     -21.0493      1.00000
     90     -21.0357      1.00000
     91     -21.0120      1.00000
     92     -21.0077      1.00000
     93     -20.9984      1.00000
     94     -20.9924      1.00000
     95     -20.9835      1.00000
     96     -20.9809      1.00000
     97     -20.9776      1.00000
     98     -20.9662      1.00000
     99     -20.9583      1.00000
    100     -20.9492      1.00000
    101     -20.9474      1.00000
    102     -20.9410      1.00000
    103     -20.9361      1.00000
    104     -20.9294      1.00000
    105     -20.9281      1.00000
    106     -20.9207      1.00000
    107     -20.9111      1.00000
    108     -20.8956      1.00000
    109     -20.8878      1.00000
    110     -20.8811      1.00000
    111     -20.8758      1.00000
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    707      10.9770      0.00000
    708      11.0008      0.00000
    709      11.0274      0.00000
    710      11.0536      0.00000
    711      11.0895      0.00000
    712      11.1181      0.00000
    713      11.1329      0.00000
    714      11.1383      0.00000
    715      11.1561      0.00000
    716      11.1721      0.00000
    717      11.1986      0.00000
    718      11.2254      0.00000
    719      11.2344      0.00000
    720      11.2380      0.00000
    721      11.2559      0.00000
    722      11.2850      0.00000
    723      11.3247      0.00000
    724      11.3477      0.00000
    725      11.3724      0.00000
    726      11.3803      0.00000
    727      11.3891      0.00000
    728      11.4106      0.00000
    729      11.4186      0.00000
    730      11.4426      0.00000
    731      11.4866      0.00000
    732      11.4934      0.00000
    733      11.5097      0.00000
    734      11.5149      0.00000
    735      11.5351      0.00000
    736      11.5674      0.00000
    737      11.5795      0.00000
    738      11.5836      0.00000
    739      11.6001      0.00000
    740      11.6150      0.00000
    741      11.6265      0.00000
    742      11.6428      0.00000
    743      11.6634      0.00000
    744      11.6780      0.00000
    745      11.6909      0.00000
    746      11.6948      0.00000
    747      11.6981      0.00000
    748      11.7049      0.00000
    749      11.7304      0.00000
    750      11.7361      0.00000
    751      11.7477      0.00000
    752      11.7535      0.00000
    753      11.7928      0.00000
    754      11.8079      0.00000
    755      11.8183      0.00000
    756      11.8312      0.00000
    757      11.8487      0.00000
    758      11.8523      0.00000
    759      11.8776      0.00000
    760      11.8852      0.00000
    761      11.9144      0.00000
    762      11.9300      0.00000
    763      11.9328      0.00000
    764      11.9431      0.00000
    765      11.9528      0.00000
    766      11.9682      0.00000
    767      11.9986      0.00000
    768      12.0181      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
-14.250  -0.001  -0.015 -13.504  -0.001  -0.014   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.274  -0.014  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.014 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.526  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.250  -0.001  -0.015 -13.504  -0.001  -0.014   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.274  -0.014  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.014 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.526  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.884   0.054  -0.153  -0.837  -0.057   0.138   0.013   0.003   0.009  -0.000   0.017  -0.005  -0.008
  0.054   2.750  -0.022  -0.057  -0.720   0.018  -0.049  -0.009  -0.005   0.029  -0.019   0.000  -0.011
 -0.153  -0.022   2.625   0.138   0.018  -0.601   0.024   0.005  -0.010  -0.005  -0.010  -0.027   0.009
 -0.837  -0.057   0.138   0.794   0.060  -0.122  -0.022   0.001  -0.008  -0.001  -0.016   0.004   0.006
 -0.057  -0.720   0.018   0.060   0.695  -0.014   0.074  -0.002   0.004  -0.026   0.016   0.000   0.009
  0.138   0.018  -0.601  -0.122  -0.014   0.582  -0.037   0.001   0.010   0.004   0.008   0.022  -0.006
  0.013  -0.049   0.024  -0.022   0.074  -0.037   0.183  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.003  -0.009   0.005   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.010  -0.008   0.004   0.010  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
 -0.000   0.029  -0.005  -0.001  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.017  -0.019  -0.010  -0.016   0.016   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.027   0.004   0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.008  -0.011   0.009   0.006   0.009  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.002  -0.001   0.000   0.002   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.011
    3        0.023   5.956   0.027   6.006
    4        0.025   5.959   0.028   6.012
    5        0.023   5.956   0.027   6.007
    6        0.024   5.957   0.027   6.008
    7        0.024   5.959   0.028   6.011
    8        0.024   5.957   0.027   6.008
    9        0.023   5.956   0.027   6.007
   10        0.024   5.957   0.027   6.009
   11        0.024   5.957   0.027   6.008
   12        0.024   5.958   0.028   6.010
   13        0.023   5.956   0.027   6.006
   14        0.026   5.962   0.030   6.018
   15        0.024   5.958   0.027   6.009
   16        0.023   5.957   0.027   6.007
   17        0.410   0.479   0.000   0.890
   18        0.408   0.475   0.000   0.883
   19        0.408   0.475   0.000   0.883
   20        0.410   0.478   0.000   0.888
   21        0.408   0.476   0.000   0.884
   22        0.408   0.475   0.000   0.883
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.882
   25        0.409   0.476   0.000   0.885
   26        0.410   0.478   0.000   0.887
   27        0.409   0.477   0.000   0.886
   28        0.408   0.476   0.000   0.884
   29        0.408   0.476   0.000   0.884
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.879
   32        0.670   1.045   0.000   1.714
   33        0.669   1.042   0.000   1.711
   34        0.670   1.046   0.000   1.715
   35        0.667   1.038   0.000   1.706
   36        0.669   1.042   0.000   1.711
   37        0.670   1.045   0.000   1.714
   38        0.670   1.044   0.000   1.714
   39        0.670   1.045   0.000   1.715
   40        0.670   1.049   0.000   1.719
   41        0.669   1.043   0.000   1.712
   42        0.669   1.043   0.000   1.712
   43        0.670   1.045   0.000   1.715
   44        0.673   1.051   0.000   1.725
   45        0.669   1.044   0.000   1.713
   46        0.669   1.043   0.000   1.712
   47        0.669   1.043   0.000   1.713
   48        0.672   1.049   0.000   1.722
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.715
   51        0.670   1.041   0.000   1.711
   52        0.670   1.043   0.000   1.714
   53        0.673   1.050   0.000   1.723
   54        0.670   1.044   0.000   1.714
   55        0.671   1.045   0.000   1.715
   56        0.671   1.046   0.000   1.717
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.713
   59        0.671   1.046   0.000   1.717
   60        0.670   1.044   0.000   1.714
   61        0.670   1.044   0.000   1.714
   62        0.670   1.043   0.000   1.714
   63        0.671   1.044   0.000   1.715
   64        0.675   1.049   0.000   1.724
   65        0.673   1.046   0.000   1.719
   66        0.672   1.042   0.000   1.714
   67        0.671   1.041   0.000   1.712
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.713
   70        0.671   1.041   0.000   1.713
   71        0.672   1.043   0.000   1.716
   72        0.672   1.042   0.000   1.714
   73        0.672   1.043   0.000   1.715
   74        0.674   1.048   0.000   1.722
   75        0.672   1.042   0.000   1.713
   76        0.672   1.042   0.000   1.714
   77        0.672   1.042   0.000   1.714
   78        0.672   1.044   0.000   1.716
   79        0.672   1.042   0.000   1.714
   80        1.552   3.706   0.000   5.258
   81        1.551   3.699   0.000   5.250
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.555   3.647   0.000   5.202
   85        1.551   3.699   0.000   5.250
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.250
   88        1.551   3.700   0.000   5.251
   89        1.551   3.700   0.000   5.250
   90        1.550   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.550   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.252
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.291
   97        1.552   3.738   0.000   5.290
   98        1.551   3.734   0.000   5.285
   99        1.551   3.732   0.000   5.282
  100        1.551   3.733   0.000   5.284
  101        1.551   3.734   0.000   5.285
  102        1.551   3.733   0.000   5.284
  103        1.551   3.735   0.000   5.286
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.286
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.284
  112        1.552   3.708   0.000   5.260
  113        1.556   3.646   0.000   5.202
  114        1.552   3.705   0.000   5.257
  115        1.551   3.705   0.000   5.257
  116        1.551   3.705   0.000   5.256
  117        1.552   3.707   0.000   5.259
  118        1.552   3.706   0.000   5.258
  119        1.552   3.705   0.000   5.257
  120        1.552   3.707   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.552   3.706   0.000   5.257
  123        1.552   3.708   0.000   5.260
  124        1.551   3.704   0.000   5.256
  125        1.552   3.706   0.000   5.258
  126        1.551   3.704   0.000   5.255
  127        1.552   3.705   0.000   5.257
  128        1.551   3.755   0.000   5.306
  129        1.549   3.749   0.000   5.298
  130        1.550   3.753   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.752   0.000   5.302
  133        1.550   3.753   0.000   5.303
  134        1.550   3.751   0.000   5.301
  135        1.550   3.753   0.000   5.304
  136        1.550   3.752   0.000   5.302
  137        1.550   3.754   0.000   5.304
  138        1.551   3.759   0.000   5.310
  139        1.550   3.751   0.000   5.301
  140        1.550   3.752   0.000   5.302
  141        1.550   3.752   0.000   5.302
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.634   0.000   5.192
  145        1.554   3.697   0.000   5.250
  146        1.553   3.691   0.000   5.244
  147        1.553   3.690   0.000   5.243
  148        1.553   3.690   0.000   5.243
  149        1.553   3.691   0.000   5.244
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.690   0.000   5.243
  153        1.553   3.691   0.000   5.243
  154        1.553   3.692   0.000   5.245
  155        1.553   3.691   0.000   5.244
  156        1.553   3.690   0.000   5.243
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.732   0.000   5.287
  162        1.555   3.733   0.000   5.288
  163        1.554   3.731   0.000   5.285
  164        1.555   3.732   0.000   5.287
  165        1.555   3.733   0.000   5.288
  166        1.555   3.733   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.732   0.000   5.287
  170        1.555   3.732   0.000   5.287
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.733   0.000   5.288
  174        1.555   3.733   0.000   5.288
  175        1.555   3.732   0.000   5.287
  176        1.554   3.699   0.000   5.252
  177        1.553   3.699   0.000   5.252
  178        1.558   3.637   0.000   5.195
  179        1.553   3.698   0.000   5.252
  180        1.553   3.699   0.000   5.252
  181        1.554   3.699   0.000   5.252
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.253
  185        1.554   3.701   0.000   5.255
  186        1.553   3.698   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.554   3.739   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.553   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.742   0.000   5.296
  200        1.554   3.742   0.000   5.296
  201        1.553   3.743   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.451   0.682   5.970   7.104
--------------------------------------------------
tot        237.882 629.144   6.409 873.435



 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  -0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.000  -0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.003   0.005   0.000   0.007
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.003   0.000   0.005
   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        0.007   0.062   0.000   0.069
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.003
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000   0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.006   0.033   0.000   0.038
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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   0.000   0.000   0.000
  143       -0.000   0.000   0.000  -0.000
  144        0.003   0.029   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000  -0.000
  153        0.000   0.000   0.000   0.000
  154        0.000   0.002   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   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.003   0.003   0.000   0.007
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.008   0.046   2.650   2.705
--------------------------------------------------
tot          0.039   0.194   2.650   2.883

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    153.7899: real time    154.5209
    FORNL :  cpu time      0.6604: real time      0.6635
    STRESS:  cpu time      2.0515: real time      2.0605
    FORCOR:  cpu time      0.0316: real time      0.0317
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2299.90647  2299.90647  2299.90647
  Ewald  -14321.25617-13275.48688-14494.67586   358.61718  -308.43233   964.56958
  Hartree  8835.91896  9814.75932  8730.52804   231.42104  -205.86679   750.68340
  E(xc)   -3237.37800 -3233.81413 -3236.86771    -1.05660     0.19019     0.04641
  Local  -10575.68893-12574.56621-10281.67657  -592.15191   516.22291 -1711.55216
  n-local  -222.58198  -280.12850  -247.47827    13.58074    -0.85515    -1.09141
  augment   747.41151   752.29944   751.00991    -2.17602     0.34821    -0.57060
  Kinetic 19502.45705 19512.66251 19521.20544    -1.31423    13.65719    -2.14665
  Fock    -3108.43029 -3102.64217 -3108.36453    -1.11417    -1.14393     0.30443
  -------------------------------------------------------------------------------------
  Total     -79.64138   -87.01015   -66.41307     5.80604    14.12030     0.24300
  in kB     -42.10168   -45.99711   -35.10865     3.06931     7.46456     0.12846
  external pressure =      -41.07 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
 -----------------------------------------------------------------------------------------------
   0.363E+01 -.211E+02 0.336E+02   -.390E+01 0.209E+02 -.331E+02   0.216E+00 0.143E+00 -.393E+00
   -.800E+00 -.104E+02 0.233E+02   0.486E+00 0.100E+02 -.229E+02   0.244E+00 0.278E+00 -.322E+00
   -.765E+01 0.207E+02 0.403E+02   0.742E+01 -.209E+02 -.396E+02   0.165E+00 0.171E+00 -.481E+00
   0.210E+01 -.958E+01 0.347E+02   -.236E+01 0.923E+01 -.342E+02   0.198E+00 0.259E+00 -.421E+00
   0.296E+01 -.998E+01 0.354E+02   -.322E+01 0.969E+01 -.348E+02   0.196E+00 0.217E+00 -.439E+00
   0.533E+01 -.558E+01 0.290E+02   -.560E+01 0.528E+01 -.285E+02   0.206E+00 0.227E+00 -.399E+00
   0.297E+01 -.373E+01 0.347E+02   -.333E+01 0.344E+01 -.341E+02   0.284E+00 0.222E+00 -.430E+00
   0.454E+01 -.724E+01 0.329E+02   -.484E+01 0.694E+01 -.323E+02   0.234E+00 0.222E+00 -.419E+00
   0.904E+00 0.312E+01 -.320E+02   -.663E+00 -.279E+01 0.314E+02   -.183E+00 -.242E+00 0.463E+00
   0.134E+01 0.807E+01 -.332E+02   -.108E+01 -.779E+01 0.327E+02   -.200E+00 -.207E+00 0.412E+00
   -.257E+01 0.122E+02 -.315E+02   0.284E+01 -.119E+02 0.309E+02   -.200E+00 -.205E+00 0.450E+00
   -.217E+01 0.806E+01 -.305E+02   0.247E+01 -.774E+01 0.300E+02   -.233E+00 -.242E+00 0.420E+00
   -.633E+01 0.934E+00 -.292E+02   0.663E+01 -.648E+00 0.287E+02   -.232E+00 -.217E+00 0.419E+00
   -.171E+02 0.158E+02 -.696E+02   0.172E+02 -.154E+02 0.686E+02   -.275E-01 -.315E+00 0.755E+00
   -.146E+01 0.115E+02 -.332E+02   0.178E+01 -.112E+02 0.326E+02   -.247E+00 -.262E+00 0.428E+00
   -.431E+01 0.451E+01 -.317E+02   0.458E+01 -.421E+01 0.312E+02   -.201E+00 -.233E+00 0.407E+00
   -.166E+02 -.454E+01 -.656E+01   0.156E+02 0.424E+01 0.568E+01   0.109E+01 0.346E+00 0.920E+00
   -.140E+02 -.781E+01 -.577E+01   0.131E+02 0.706E+01 0.492E+01   0.954E+00 0.828E+00 0.886E+00
   -.139E+02 -.749E+01 -.569E+01   0.130E+02 0.667E+01 0.492E+01   0.903E+00 0.914E+00 0.808E+00
   -.115E+02 -.871E+01 -.360E+01   0.111E+02 0.791E+01 0.302E+01   0.436E+00 0.892E+00 0.612E+00
   -.127E+02 -.747E+01 -.699E+01   0.119E+02 0.678E+01 0.610E+01   0.884E+00 0.774E+00 0.927E+00
   -.135E+02 -.653E+01 -.494E+01   0.127E+02 0.579E+01 0.411E+01   0.894E+00 0.827E+00 0.863E+00
   -.136E+02 -.680E+01 -.540E+01   0.127E+02 0.608E+01 0.464E+01   0.989E+00 0.798E+00 0.792E+00
   0.143E+02 0.807E+01 0.601E+01   -.135E+02 -.732E+01 -.514E+01   -.913E+00 -.832E+00 -.914E+00
   0.139E+02 0.589E+01 0.532E+01   -.131E+02 -.514E+01 -.457E+01   -.898E+00 -.833E+00 -.767E+00
   0.161E+02 0.724E+01 0.971E+01   -.153E+02 -.650E+01 -.905E+01   -.850E+00 -.808E+00 -.678E+00
   0.143E+02 0.106E+02 0.649E+01   -.135E+02 -.969E+01 -.555E+01   -.878E+00 -.103E+01 -.978E+00
   0.135E+02 0.774E+01 0.468E+01   -.126E+02 -.697E+01 -.395E+01   -.972E+00 -.866E+00 -.761E+00
   0.123E+02 0.214E+01 0.287E+01   -.114E+02 -.143E+01 -.200E+01   -.934E+00 -.800E+00 -.907E+00
   0.136E+02 0.768E+01 0.616E+01   -.127E+02 -.689E+01 -.545E+01   -.997E+00 -.874E+00 -.742E+00
   0.133E+02 0.966E+01 0.369E+01   -.124E+02 -.899E+01 -.285E+01   -.100E+01 -.744E+00 -.870E+00
   -.212E+02 -.136E+02 -.211E+02   0.233E+02 0.139E+02 0.205E+02   -.201E+01 -.254E+00 0.564E+00
   -.188E+02 -.177E+02 -.231E+02   0.209E+02 0.181E+02 0.223E+02   -.208E+01 -.365E+00 0.769E+00
   -.254E+02 -.115E+02 -.143E+02   0.274E+02 0.118E+02 0.138E+02   -.194E+01 -.217E+00 0.532E+00
   -.216E+02 -.621E+01 -.250E+02   0.238E+02 0.640E+01 0.243E+02   -.209E+01 -.168E+00 0.727E+00
   -.207E+02 -.116E+02 -.209E+02   0.227E+02 0.118E+02 0.202E+02   -.198E+01 -.261E+00 0.749E+00
   -.204E+02 -.141E+02 -.193E+02   0.225E+02 0.145E+02 0.187E+02   -.207E+01 -.386E+00 0.600E+00
   -.191E+02 -.130E+02 -.187E+02   0.212E+02 0.133E+02 0.180E+02   -.206E+01 -.289E+00 0.729E+00
   -.192E+02 -.104E+02 -.204E+02   0.213E+02 0.108E+02 0.198E+02   -.208E+01 -.345E+00 0.662E+00
   0.278E+02 0.858E+01 0.196E+02   -.304E+02 -.916E+01 -.191E+02   0.248E+01 0.559E+00 -.501E+00
   0.222E+02 0.124E+02 0.207E+02   -.243E+02 -.127E+02 -.199E+02   0.200E+01 0.235E+00 -.842E+00
   0.211E+02 0.141E+02 0.212E+02   -.231E+02 -.144E+02 -.206E+02   0.200E+01 0.286E+00 -.662E+00
   0.213E+02 0.136E+02 0.201E+02   -.233E+02 -.139E+02 -.195E+02   0.194E+01 0.283E+00 -.535E+00
   0.127E+00 0.964E+01 0.237E+02   -.310E+01 -.104E+02 -.225E+02   0.289E+01 0.753E+00 -.118E+01
   0.208E+02 0.113E+02 0.194E+02   -.228E+02 -.116E+02 -.188E+02   0.190E+01 0.305E+00 -.596E+00
   0.207E+02 0.117E+02 0.208E+02   -.228E+02 -.120E+02 -.202E+02   0.201E+01 0.247E+00 -.699E+00
   0.204E+02 0.125E+02 0.199E+02   -.225E+02 -.129E+02 -.192E+02   0.204E+01 0.325E+00 -.691E+00
   -.860E+01 0.422E+01 -.267E+02   0.111E+02 -.434E+01 0.241E+02   -.242E+01 0.104E+00 0.259E+01
   0.583E+01 0.168E+01 -.412E+02   -.273E+01 -.230E+01 0.385E+02   -.303E+01 0.594E+00 0.266E+01
   -.104E+02 0.134E+02 -.277E+02   0.127E+02 -.131E+02 0.249E+02   -.229E+01 -.315E+00 0.273E+01
   -.999E+01 0.970E+01 -.304E+02   0.123E+02 -.949E+01 0.274E+02   -.224E+01 -.214E+00 0.296E+01
   -.939E+01 0.798E+01 -.293E+02   0.116E+02 -.777E+01 0.265E+02   -.219E+01 -.205E+00 0.278E+01
   -.141E+02 0.750E+01 -.336E+02   0.159E+02 -.745E+01 0.303E+02   -.173E+01 -.624E-01 0.328E+01
   -.800E+01 0.113E+02 -.289E+02   0.103E+02 -.110E+02 0.260E+02   -.229E+01 -.276E+00 0.285E+01
   -.864E+01 0.108E+02 -.282E+02   0.109E+02 -.105E+02 0.254E+02   -.223E+01 -.338E+00 0.274E+01
   0.126E+02 -.144E+02 0.303E+02   -.150E+02 0.141E+02 -.275E+02   0.232E+01 0.304E+00 -.278E+01
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   0.611E+02 0.457E+02 -.822E+02   -.751E+02 -.522E+02 0.953E+02   0.114E+02 0.532E+01 -.106E+02
   0.757E+02 0.500E+02 -.771E+02   -.894E+02 -.565E+02 0.905E+02   0.111E+02 0.525E+01 -.109E+02
   0.765E+02 0.484E+02 -.773E+02   -.901E+02 -.552E+02 0.908E+02   0.111E+02 0.548E+01 -.110E+02
   -.334E+02 -.355E+02 -.205E+02   0.332E+02 0.340E+02 0.197E+02   0.350E+00 0.144E+01 0.102E+01
 -----------------------------------------------------------------------------------------------
   0.111E+01 -.259E+01 0.209E+01   0.462E-12 -.504E-12 -.878E-12   -.826E+00 0.224E+01 -.178E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59298      2.65009      4.98486         0.003024     -0.007534      0.003668
      1.59737     -1.02647     11.89388        -0.002345     -0.015852      0.001848
      1.81194     10.18306      4.99887        -0.011036     -0.021636      0.006454
     -0.18577      6.48812     11.88054        -0.003230     -0.011877      0.004036
     10.91839      2.62869      5.00066        -0.004752     -0.009906      0.004034
      8.93250     -1.02349     11.87257        -0.004951     -0.011357      0.007690
      9.10279     10.12589      5.01186         0.000630     -0.006079      0.003799
      7.12668      6.49719     11.85655        -0.005945     -0.012165      0.005386
     -0.05618      1.24696      1.87135         0.003399      0.011923     -0.008415
     -2.02407     -2.42270      8.76935         0.001399      0.010338     -0.007518
     -1.86177      8.74566      1.87366         0.001312      0.015224     -0.003856
     -3.83356      5.11051      8.75784         0.004763      0.011018     -0.005432
      7.27786      1.22845      1.89847         0.001722      0.010375     -0.007245
      5.30772     -2.38527      8.72293         0.002220      0.013707      0.001594
      5.47603      8.76165      1.87309         0.004697      0.009440     -0.004430
      3.47979      5.10428      8.76437         0.004493      0.010699     -0.005834
      1.86148     -5.26625     12.34484        -0.007191     -0.002148      0.002930
      2.04068      5.95247      5.45953         0.002626     -0.007331      0.000120
      0.05709      2.29949     12.32729        -0.010780     -0.000249      0.009873
     11.19404     -1.59378      5.44917        -0.001469      0.003930      0.010156
      9.18036     -5.23603     12.33276        -0.002497     -0.002138      0.000145
      9.36749      5.94230      5.45436        -0.000770     -0.000063      0.003740
      7.38011      2.28026     12.33498        -0.007788     -0.009341     -0.000386
     -0.30306      5.45407      1.42164         0.007701      0.000107     -0.002080
     -2.28167      1.81581      8.30507         0.006007      0.000569      0.012473
     -2.12339     12.95454      1.39536        -0.011679      0.008519      0.014903
     -4.09939      9.29582      8.30689         0.000872     -0.003228      0.001486
      7.01575      5.44611      1.43193         0.016708     -0.000952      0.000236
      5.03918      1.78642      8.30775         0.004839     -0.011052     -0.001520
      5.22634     12.95614      1.42015         0.009098      0.001996     -0.009398
      3.22639      9.33974      8.30005         0.011014      0.005195      0.005254
      3.82931      5.39002      1.16456        -0.004560      0.000193     -0.009641
      1.84361      1.74440      8.05437         0.001072     -0.005067      0.001132
      2.03029     12.89334      1.15368        -0.005205      0.011348      0.005120
      0.02956      9.29294      8.04320        -0.006524      0.004790      0.007555
     11.15594      5.38386      1.16878        -0.009215      0.006496     -0.000878
      9.19079      1.73819      8.06302        -0.003955     -0.001126      0.003529
      9.34730     12.90717      1.15487        -0.007031     -0.003569      0.005729
      7.36494      9.23728      8.06081         0.001441      0.006180      0.003166
     -0.28415     -1.50076      5.71466         0.002450     -0.020704     -0.014941
     -2.27901     -5.16646     12.57262        -0.008001     -0.009039     -0.004403
     -2.09271      6.01446      5.70800         0.000306     -0.002773      0.008636
     -4.08131      2.33990     12.58433         0.005083     -0.017064      0.017431
      7.11535     -1.51645      5.72003        -0.033337     -0.011613      0.003785
      5.04705     -5.17943     12.59752        -0.009158     -0.005228     -0.001541
      5.22835      5.99569      5.72046         0.000642     -0.004065      0.003881
      3.24596      2.35120     12.58463         0.004438      0.003054     -0.007023
      3.77317      2.41151      1.04926         0.000543     -0.008477     -0.017412
      1.75352     -1.26029      8.01916         0.024680     -0.020625     -0.026908
      1.97393      9.92097      1.05821        -0.005542     -0.001949      0.004447
     -0.01128      6.30126      7.94304        -0.008241     -0.005210     -0.004897
     11.10724      2.39886      1.06814         0.000806      0.002835     -0.002800
      9.18957     -1.24764      7.95960        -0.007107     -0.002767     -0.000071
      9.30046      9.92233      1.06085         0.005101      0.007788      0.007681
      7.32073      6.25879      7.94753        -0.010601      0.002944     -0.005600
     -0.23889      1.48166      5.81864         0.009401      0.004775      0.010928
     -2.22470     -2.18429     12.68691         0.006270     -0.005312     -0.008328
     -2.05032      8.99728      5.81225        -0.005725     -0.000653      0.003613
     -4.02874      5.31489     12.68345         0.008583     -0.004071     -0.006382
      7.09572      1.46093      5.82820         0.002288      0.006317     -0.001042
      5.09451     -2.19385     12.70079        -0.001959      0.003559     -0.004647
      5.27933      8.98280      5.82026         0.004723     -0.002270     -0.006862
      3.29141      5.33391     12.67999         0.003300     -0.007116     -0.004094
      3.62968     -0.21084      2.67365         0.014966      0.016457     -0.004626
      1.61414     -3.86592      9.63911        -0.000593     -0.006241      0.013453
      1.83843      7.31351      2.72668         0.000725      0.020860      0.004459
     -0.13932      3.68460      9.60413        -0.012595     -0.003809      0.004921
     10.96313     -0.21302      2.72750         0.003544     -0.005510     -0.003080
      8.99079     -3.85938      9.61458         0.004801      0.008809      0.006756
      9.16141      7.31025      2.72778        -0.000690      0.009099      0.001344
      7.18064      3.64652      9.61417        -0.004633      0.009652      0.004830
     -0.09881      4.09061      4.15096        -0.001381      0.003462     -0.000370
     -2.08200      0.42871     11.02506        -0.000902      0.001529     -0.011599
     -1.94206     11.59537      4.12293        -0.038918     -0.017252     -0.005610
     -3.88767      7.92857     11.02806         0.008202      0.002736     -0.003479
      7.22225      4.07505      4.15887        -0.003904      0.000963      0.006601
      5.23648      0.41703     11.03539         0.012674     -0.005044     -0.011353
      5.47557     11.58319      4.14038        -0.006325      0.002489      0.004901
      3.43685      7.94668     11.02087         0.003292      0.008026      0.001554
     -1.79630     -1.95827      5.83440        -0.007973      0.017653      0.019035
     -3.80006     -5.60989     12.70561         0.001808      0.004772     -0.003821
     -3.61479      5.57334      5.83719        -0.003988      0.006349      0.001850
     -5.60361      1.90254     12.71733        -0.007940      0.006596     -0.004932
      5.61126     -1.98690      5.89878         0.012605      0.030559      0.002696
      3.52896     -5.63491     12.73157        -0.000993      0.008906     -0.004602
      3.70383      5.56260      5.85230         0.002902      0.007968     -0.005788
      1.72196      1.91894     12.71617        -0.021406      0.007160     -0.005829
      5.35205      5.82846      1.04013        -0.005490      0.004866     -0.002537
      3.37222      2.15855      7.92221         0.001016      0.004802     -0.008635
      3.55614     13.32116      1.03959        -0.002360     -0.000405     -0.014418
      1.55655      9.72278      7.92553         0.008045     -0.000887     -0.004352
     12.67851      5.82448      1.03865         0.001713     -0.000432      0.000138
     10.70438      2.20290      7.92276         0.012686      0.004798     -0.001896
     10.86781     13.34620      1.00944         0.006988      0.005273     -0.001658
      8.88716      9.66934      7.91809         0.007071     -0.005026      0.002674
      3.87781      1.35143      2.26369         0.000716     -0.006158     -0.002388
      1.78748     -2.28009      9.27091         0.001648      0.006137      0.003327
      2.10276      8.86905      2.28224        -0.001361      0.003296     -0.016855
      0.11114      5.24752      9.16993         0.011713     -0.014204     -0.009871
     11.22304      1.34772      2.29566         0.001797      0.004591     -0.004171
      9.28980     -2.30530      9.18183         0.005183     -0.005789     -0.000107
      9.41589      8.86892      2.28644         0.004335      0.008450     -0.016952
      7.44809      5.20088      9.16651         0.005497      0.002062     -0.007918
     -0.35893      2.53372      4.59444        -0.005477      0.003414     -0.003753
     -2.33658     -1.13136     11.46134        -0.001643      0.004025      0.004432
     -2.19417     10.04408      4.58267        -0.014842     -0.000138     -0.005874
     -4.16072      6.37335     11.46657        -0.009213      0.009982     -0.001902
      6.97227      2.51800      4.60683         0.000469      0.011971     -0.003942
      4.97303     -1.13920     11.47788        -0.000651      0.005715      0.003261
      5.18698     10.03198      4.58829        -0.008092     -0.002023      0.015598
      3.17453      6.38534     11.45201        -0.008440     -0.017136      0.015024
      5.03191      2.31589      0.10097        -0.005991      0.003935     -0.009885
      3.06259     -1.43313      7.14703         0.015084      0.005472      0.001291
      3.22241      9.85688      0.09049         0.008265     -0.008593     -0.021755
      1.23902      6.22168      6.97806        -0.002338     -0.005196     -0.009894
     12.35797      2.31561      0.10324        -0.001528     -0.000692     -0.000524
     10.43428     -1.33909      6.99055        -0.001751      0.011254      0.003723
     10.55218      9.83785      0.09893        -0.007515      0.002803      0.011741
      8.56776      6.19374      6.97763         0.002236     -0.000638     -0.013465
     -1.49005      1.55689      6.78084         0.003010      0.001493      0.004070
     -3.47248     -2.10195     13.65574         0.005798     -0.002891      0.006014
     -3.29655      9.06339      6.78293         0.003054      0.001463      0.010754
     -5.28023      5.37944     13.64594         0.001881      0.007456      0.010415
      5.83831      1.52563      6.78556         0.011768     -0.004364      0.003743
      3.84871     -2.11297     13.67096         0.011944     -0.004866     -0.002975
      4.02008      9.07730      6.77289        -0.001020      0.003980      0.008265
      2.04033      5.41159     13.64444         0.019974     -0.000845     -0.003731
      4.85175     -1.08593      2.07096        -0.016008      0.007791     -0.006778
      2.84522     -4.69464      8.97119        -0.013437     -0.009819      0.005841
      3.04910      6.42893      2.10172        -0.007570      0.003031      0.008796
      1.08084      2.80782      8.98232        -0.012355      0.002756      0.003900
     12.18009     -1.08820      2.10118        -0.009663     -0.001218     -0.004929
     10.19959     -4.76042      9.00939        -0.011555     -0.002205      0.000533
     10.37642      6.42820      2.10462        -0.004963     -0.005224     -0.001016
      8.39925      2.75806      9.01202        -0.001036     -0.003396      0.002162
     -1.31462      4.97437      4.76759         0.014855      0.001977      0.001192
     -3.30481      1.29555     11.65045         0.016550     -0.010754     -0.015784
      0.48808     -2.53099      4.76306        -0.001224     -0.006780     -0.031297
     -5.09675      8.82604     11.64069         0.003670     -0.001142      0.003658
      6.00258      4.95113      4.78128         0.006786      0.009219     -0.001268
      4.02209      1.30330     11.65203         0.005988      0.004503     -0.001431
      4.29116     12.49913      4.76108        -0.018034      0.005748      0.012310
      2.22572      8.82323     11.65413         0.007257     -0.001095     -0.006807
      3.74296     -0.23302      4.26734         0.036320     -0.016842      0.014442
      1.73076     -3.94931     11.22342         0.004899     -0.010773      0.003689
      1.93317      7.26478      4.31813         0.001037     -0.011371     -0.006962
     -0.05202      3.62307     11.19612         0.008160     -0.014444      0.002483
     11.05099     -0.27406      4.31920         0.001816      0.001121     -0.006454
      9.06008     -3.91147     11.20734         0.000362     -0.009947      0.002776
      9.25401      7.26126      4.32000         0.001201     -0.011831     -0.003267
      7.25832      3.60210     11.20611         0.008028     -0.003840      0.010294
     -0.18378      4.13725      2.55850        -0.003904      0.006942      0.001186
     -2.16751      0.49271      9.43361        -0.002593     -0.002953      0.019974
     -2.03639     11.63881      2.53398        -0.009956     -0.007438      0.008067
     -3.97281      7.97348      9.43560        -0.005022      0.005217     -0.004870
      7.12584      4.12734      2.56733        -0.002950     -0.001778      0.005684
      5.15212      0.47028      9.44323         0.003175     -0.000772      0.022001
      5.37622     11.63383      2.54854        -0.014767     -0.000261     -0.000099
      3.34435      8.01576      9.43003        -0.006502      0.002790      0.007575
      3.67961      3.87938      1.72616        -0.004416     -0.009653     -0.001312
      1.66750      0.23955      8.62678         0.005609     -0.015478     -0.011827
      1.86768     11.39099      1.73259        -0.002830     -0.009794     -0.000701
     -0.12323      7.77832      8.60209         0.004916     -0.001570     -0.004048
     11.00908      3.87293      1.73451         0.003912      0.011699     -0.005278
      9.08532      0.22451      8.62755         0.003293     -0.000551     -0.003050
      9.20166     11.39796      1.72216         0.005895      0.002189     -0.009483
      7.21407      7.72672      8.62512        -0.001335      0.007817     -0.009790
     -0.13389      0.00931      5.15207        -0.005372     -0.016734      0.002870
     -2.13168     -3.65461     12.01054        -0.001746     -0.001712      0.015733
     -1.94041      7.52510      5.14371         0.002232     -0.000878      0.011632
     -3.92388      3.84564     12.01179        -0.014236     -0.012496     -0.008470
      7.22220     -0.00417      5.15039         0.000365      0.008890      0.014245
      5.18716     -3.66806     12.03590         0.000421     -0.002322      0.009980
      5.37807      7.50673      5.15923        -0.005999     -0.006838      0.006771
      3.39888      3.86002     12.01491        -0.006537     -0.006752      0.011336
      1.30588      4.55220      4.73450        -0.000962      0.004719     -0.004247
     -0.67958      0.89933     11.60622        -0.001014      0.002467     -0.000011
     -0.52147     12.04240      4.68722        -0.009687      0.052932      0.002928
     -2.47921      8.37429     11.61586        -0.001881      0.004157      0.002668
      8.62897      4.54348      4.73132         0.008033      0.011711     -0.002326
      6.64288      0.87973     11.61478        -0.007177     -0.004818     -0.012890
      6.88768     12.02761      4.72022        -0.003196      0.012303      0.000463
      4.84390      8.40301     11.60342        -0.004978      0.004374     -0.004306
      2.22376     -0.68209      2.10888        -0.000817     -0.012615      0.011370
      0.21787     -4.34774      9.05544         0.002254     -0.006581     -0.006071
      0.43029      6.85358      2.14971        -0.002700     -0.012594     -0.002154
     -1.54275      3.21600      9.02349         0.018442      0.002605      0.006868
      9.55887     -0.67751      2.14437         0.003861      0.004118      0.004938
      7.58501     -4.30411      9.01980         0.002049     -0.002952     -0.002126
      7.75340      6.84481      2.15558         0.013263      0.002971      0.009384
      5.77692      3.18609      9.02832         0.003030     -0.001490     -0.002505
      1.15844      1.77719      6.58364         0.006496     -0.004151      0.000857
     -0.82621     -1.88841     13.45177        -0.004850     -0.008944     -0.000703
     -0.65397      9.31712      6.56953        -0.001572     -0.013655     -0.000453
     -2.62889      5.61498     13.44343         0.011719     -0.010358     -0.007700
      8.48739      1.76492      6.60112         0.003143     -0.004187      0.007886
      6.49583     -1.89477     13.45888         0.000778     -0.011039      0.007178
      6.67097      9.27340      6.59534        -0.006104     -0.001009      0.006484
      4.68419      5.63716     13.44729        -0.006011     -0.001085      0.007196
      2.37692      2.11685      0.28417        -0.000701      0.011834     -0.006573
      0.39408     -1.53888      7.18616        -0.006446      0.003170     -0.007742
      0.57618      9.61824      0.29638         0.012315      0.006826      0.007006
     -1.40532      5.98704      7.17800         0.001825      0.004263     -0.015878
      9.71025      2.09670      0.30622        -0.000666      0.008283     -0.003668
      7.80745     -1.53774      7.18244         0.002086      0.010468      0.003563
      7.90280      9.62662      0.29624        -0.001390      0.003565     -0.001287
      5.92138      5.95971      7.18727        -0.002436      0.007995     -0.007237
      3.84420     -1.56504      5.49033         0.016043     -0.001166     -0.000318
 -----------------------------------------------------------------------------------
    total drift:                                0.059628     -0.010986     -0.020752


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.83631725 eV

  energy  without entropy=    -2156.83631725  energy(sigma->0) =    -2156.83631725

 d Force = 0.1107889E-02[ 0.897E-03, 0.132E-02]  d Energy = 0.1108489E-02-0.600E-06
 d Force = 0.2166735E+00[ 0.217E+00, 0.216E+00]  d Ewald  = 0.2166716E+00 0.186E-05


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


    POTLOK:  cpu time      1.5825: real time      1.5884


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.001108  1 .order   -0.001108   -0.001319   -0.000897
  (g-gl).g = 0.364E-02      g.g   = 0.355E-02  gl.gl    = 0.394E-02
 g(Force)  = 0.355E-02   g(Stress)= 0.000E+00 ortho     = 0.226E-04
 gamma     =   0.92379
 trial     =   0.36890
 opt step  =   1.15313  (harmonic =   1.15313) maximal distance =0.00688785
 next E    = -2156.837270   (d E  =  -0.00206)


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


    WAVPRE:  cpu time      0.0202: real time      0.1015
    FEWALD:  cpu time      0.0105: real time      0.0105
    ORTHCH:  cpu time      0.6679: real time      0.6711
    POTLOK:  cpu time      1.5723: real time      1.5783
    EDDIAG:  cpu time     82.0679: real time     82.4546
    CHARGE:  cpu time      0.2219: real time      0.2229
 writing wavefunctions
     LOOP+:  cpu time   2282.0904: real time   2303.2895


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




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


    POTLOK:  cpu time      0.0561: real time      0.0564
    SETDIJ:  cpu time      1.5567: real time      1.6615
    TRIAL :  cpu time     84.2335: real time     84.7578
    CORREC:  cpu time     84.1267: real time     84.6254
    CHARGE:  cpu time      0.2233: real time      0.2243
    --------------------------------------------
      LOOP:  cpu time    170.2111: real time    171.3421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1851562E+00  (-0.1560894E+00)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4662751 magnetization       2.2134532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.97018393
  -exchange      EXHF   =      4798.94865482
  -V(xc)+E(xc)   XCENC  =      1949.60575821
  PAW double counting   =    316763.13629842  -315932.49095171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.04272257
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.65116024 eV

  energy without entropy =    -2156.65116024  energy(sigma->0) =    -2156.65116024
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0550: real time      0.0554
    SETDIJ:  cpu time      1.5130: real time      1.5272
    TRIAL :  cpu time    109.0702: real time    109.6897
    CORREC:  cpu time     86.2089: real time     87.3748
    CHARGE:  cpu time      0.2125: real time      0.2135
    --------------------------------------------
      LOOP:  cpu time    197.0699: real time    198.8736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1560891E+00  (-0.2555315E-01)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4694944 magnetization       2.2135797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.46172068
  -exchange      EXHF   =      4798.93959316
  -V(xc)+E(xc)   XCENC  =      1949.60164255
  PAW double counting   =    316765.02259862  -315934.35663161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.71471789
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.80724935 eV

  energy without entropy =    -2156.80724935  energy(sigma->0) =    -2156.80724935
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0574: real time      0.0577
    SETDIJ:  cpu time      1.5215: real time      1.5272
    TRIAL :  cpu time     84.1118: real time     84.5301
    CORREC:  cpu time     84.0162: real time     84.4315
    CHARGE:  cpu time      0.2261: real time      0.2271
    --------------------------------------------
      LOOP:  cpu time    169.9343: real time    170.7770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2555310E-01  (-0.3580841E-02)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4688808 magnetization       2.2131807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.70142556
  -exchange      EXHF   =      4798.95443066
  -V(xc)+E(xc)   XCENC  =      1949.60985495
  PAW double counting   =    316752.78153684  -315922.15021766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.48896819
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83280246 eV

  energy without entropy =    -2156.83280246  energy(sigma->0) =    -2156.83280246
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0540: real time      0.0543
    SETDIJ:  cpu time      1.5217: real time      1.5273
    TRIAL :  cpu time     84.1741: real time     84.6095
    CORREC:  cpu time     84.8354: real time     85.2745
    CHARGE:  cpu time      0.2243: real time      0.2252
    --------------------------------------------
      LOOP:  cpu time    170.8108: real time    171.7046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3580838E-02  (-0.6539185E-03)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4693109 magnetization       2.2133858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.75410583
  -exchange      EXHF   =      4798.95666662
  -V(xc)+E(xc)   XCENC  =      1949.61062765
  PAW double counting   =    316747.68760262  -315917.03986448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.45929637
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83638329 eV

  energy without entropy =    -2156.83638329  energy(sigma->0) =    -2156.83638329
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0569: real time      0.0573
    SETDIJ:  cpu time      1.5225: real time      1.5282
    TRIAL :  cpu time     83.9466: real time     84.3486
    CORREC:  cpu time     83.9817: real time     84.3920
    CHARGE:  cpu time      0.2249: real time      0.2260
    --------------------------------------------
      LOOP:  cpu time    169.7524: real time    170.5779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6539185E-03  (-0.1569238E-03)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4690845 magnetization       2.2133326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.75662411
  -exchange      EXHF   =      4798.95515904
  -V(xc)+E(xc)   XCENC  =      1949.61007340
  PAW double counting   =    316746.65449318  -315916.01872913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.44339611
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83703721 eV

  energy without entropy =    -2156.83703721  energy(sigma->0) =    -2156.83703721
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0544: real time      0.0548
    SETDIJ:  cpu time      1.5209: real time      1.5265
    TRIAL :  cpu time     84.0550: real time     84.4644
    CORREC:  cpu time     84.2318: real time     84.6457
    CHARGE:  cpu time      0.2245: real time      0.2259
    --------------------------------------------
      LOOP:  cpu time    170.0878: real time    170.9280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1569241E-03  (-0.5625748E-04)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4692800 magnetization       2.2133636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.73915340
  -exchange      EXHF   =      4798.95550159
  -V(xc)+E(xc)   XCENC  =      1949.60984915
  PAW double counting   =    316747.78704327  -315917.14486739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.46755385
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83719414 eV

  energy without entropy =    -2156.83719414  energy(sigma->0) =    -2156.83719414
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0568
    SETDIJ:  cpu time      1.5221: real time      1.5277
    TRIAL :  cpu time     83.9841: real time     84.3930
    CORREC:  cpu time     83.8870: real time     84.3667
    CHARGE:  cpu time      0.2234: real time      0.2244
    --------------------------------------------
      LOOP:  cpu time    169.6844: real time    170.5817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5625756E-04  (-0.2748930E-04)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4693840 magnetization       2.2133546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.76795798
  -exchange      EXHF   =      4798.95753117
  -V(xc)+E(xc)   XCENC  =      1949.61085368
  PAW double counting   =    316748.76446745  -315918.12454827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.43958294
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83725039 eV

  energy without entropy =    -2156.83725039  energy(sigma->0) =    -2156.83725039
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0558
    SETDIJ:  cpu time      1.5225: real time      1.5280
    TRIAL :  cpu time     87.1546: real time     87.6536
    CORREC:  cpu time     84.1444: real time     84.6239
    CHARGE:  cpu time      0.2222: real time      0.2231
    --------------------------------------------
      LOOP:  cpu time    173.1002: real time    174.1038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2748930E-04  (-0.1394870E-04)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4692904 magnetization       2.2133007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.77794978
  -exchange      EXHF   =      4798.95788726
  -V(xc)+E(xc)   XCENC  =      1949.61102053
  PAW double counting   =    316748.66037744  -315918.02190571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.42869413
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83727788 eV

  energy without entropy =    -2156.83727788  energy(sigma->0) =    -2156.83727788
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0554: real time      0.0557
    SETDIJ:  cpu time      1.5229: real time      1.5286
    TRIAL :  cpu time     83.8560: real time     84.3280
    CORREC:  cpu time     84.0986: real time     84.6098
    CHARGE:  cpu time      0.2222: real time      0.2233
    --------------------------------------------
      LOOP:  cpu time    169.7562: real time    170.7590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1394865E-04  (-0.6524633E-05)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4694179 magnetization       2.2133387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.77010310
  -exchange      EXHF   =      4798.95772556
  -V(xc)+E(xc)   XCENC  =      1949.61080555
  PAW double counting   =    316747.86056347  -315917.21972817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.43854164
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83729183 eV

  energy without entropy =    -2156.83729183  energy(sigma->0) =    -2156.83729183
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0565
    SETDIJ:  cpu time      1.5220: real time      1.5281
    TRIAL :  cpu time     85.8513: real time     86.3149
    CORREC:  cpu time     83.8121: real time     84.2846
    CHARGE:  cpu time      0.2275: real time      0.2285
    --------------------------------------------
      LOOP:  cpu time    171.4700: real time    172.4156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6524998E-05  (-0.3564629E-05)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4693900 magnetization       2.2133176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.77978465
  -exchange      EXHF   =      4798.95826645
  -V(xc)+E(xc)   XCENC  =      1949.61113350
  PAW double counting   =    316747.52060612  -315916.88197133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.42753495
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83729836 eV

  energy without entropy =    -2156.83729836  energy(sigma->0) =    -2156.83729836
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      1.8910: real time      1.8991
    SETDIJ:  cpu time      2.1238: real time      2.1847
    TRIAL :  cpu time    106.2870: real time    107.8689
    CORREC:  cpu time     84.7601: real time     85.1889
    CHARGE:  cpu time      0.2232: real time      0.2243
    --------------------------------------------
      LOOP:  cpu time    195.2985: real time    197.3900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3564339E-05  (-0.3207687E-05)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4693802 magnetization       2.2133077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.78063065
  -exchange      EXHF   =      4798.95837020
  -V(xc)+E(xc)   XCENC  =      1949.61116229
  PAW double counting   =    316747.52530931  -315916.88574452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.42775506
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83730192 eV

  energy without entropy =    -2156.83730192  energy(sigma->0) =    -2156.83730192
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0558
    SETDIJ:  cpu time      1.5196: real time      1.5253
    TRIAL :  cpu time     83.9530: real time     84.3692
    CORREC:  cpu time    108.3019: real time    108.8367
    CHARGE:  cpu time      0.2211: real time      0.2222
    --------------------------------------------
      LOOP:  cpu time    194.0521: real time    195.0332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3208074E-05  (-0.4188191E-05)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4694305 magnetization       2.2133171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.77895588
  -exchange      EXHF   =      4798.95803928
  -V(xc)+E(xc)   XCENC  =      1949.61102481
  PAW double counting   =    316747.61637816  -315916.97677161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.42900638
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83730513 eV

  energy without entropy =    -2156.83730513  energy(sigma->0) =    -2156.83730513
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0536: real time      0.0540
    SETDIJ:  cpu time      1.5216: real time      1.5275
    TRIAL :  cpu time     94.5303: real time     94.9906
    CORREC:  cpu time     83.8756: real time     84.3392
    CHARGE:  cpu time      0.2222: real time      0.2232
    --------------------------------------------
      LOOP:  cpu time    180.2046: real time    181.1545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4188538E-05  (-0.6158060E-05)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4693677 magnetization       2.2132782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.77915120
  -exchange      EXHF   =      4798.95775631
  -V(xc)+E(xc)   XCENC  =      1949.61097805
  PAW double counting   =    316747.63764189  -315916.99924355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.42727731
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83730932 eV

  energy without entropy =    -2156.83730932  energy(sigma->0) =    -2156.83730932
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0555
    SETDIJ:  cpu time      1.5238: real time      1.5294
    TRIAL :  cpu time     83.8529: real time     84.3499
    CORREC:  cpu time     83.7726: real time     84.2549
    CHARGE:  cpu time      0.2219: real time      0.2228
    --------------------------------------------
      LOOP:  cpu time    169.4275: real time    170.4259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6157604E-05  (-0.7513621E-05)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4694228 magnetization       2.2132827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.77593784
  -exchange      EXHF   =      4798.95768852
  -V(xc)+E(xc)   XCENC  =      1949.61096906
  PAW double counting   =    316747.33109725  -315916.69096079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.43215818
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83731548 eV

  energy without entropy =    -2156.83731548  energy(sigma->0) =    -2156.83731548
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0552
    SETDIJ:  cpu time      1.5209: real time      1.5266
    TRIAL :  cpu time     83.8362: real time     84.3110
    CORREC:  cpu time     83.7281: real time     84.2070
    CHARGE:  cpu time      0.2238: real time      0.2249
    --------------------------------------------
      LOOP:  cpu time    169.3650: real time    170.3373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7513743E-05  (-0.6573297E-05)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4694323 magnetization       2.2132948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.77682690
  -exchange      EXHF   =      4798.95730328
  -V(xc)+E(xc)   XCENC  =      1949.61093902
  PAW double counting   =    316747.09850437  -315916.45940004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.42982922
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83732299 eV

  energy without entropy =    -2156.83732299  energy(sigma->0) =    -2156.83732299
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0562
    SETDIJ:  cpu time      1.5204: real time      1.5261
    TRIAL :  cpu time     83.9009: real time     84.3775
    CORREC:  cpu time     83.8717: real time     84.3412
    CHARGE:  cpu time      0.2226: real time      0.2236
    --------------------------------------------
      LOOP:  cpu time    169.5723: real time    170.5477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6572726E-05  (-0.4714828E-05)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4693712 magnetization       2.2132761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.77586871
  -exchange      EXHF   =      4798.95671875
  -V(xc)+E(xc)   XCENC  =      1949.61078139
  PAW double counting   =    316747.04162972  -315916.40309115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.42948606
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83732956 eV

  energy without entropy =    -2156.83732956  energy(sigma->0) =    -2156.83732956
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0561
    SETDIJ:  cpu time      1.5234: real time      1.5290
    TRIAL :  cpu time     83.6302: real time     84.4107
    CORREC:  cpu time     83.7655: real time     84.2435
    CHARGE:  cpu time      0.2250: real time      0.2261
    --------------------------------------------
      LOOP:  cpu time    169.2101: real time    170.4786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4714821E-05  (-0.2960421E-05)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4694016 magnetization       2.2132822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.77486795
  -exchange      EXHF   =      4798.95658224
  -V(xc)+E(xc)   XCENC  =      1949.61074543
  PAW double counting   =    316746.96489773  -315916.32519420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.43148401
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83733428 eV

  energy without entropy =    -2156.83733428  energy(sigma->0) =    -2156.83733428
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0548
    SETDIJ:  cpu time      1.5226: real time      1.5283
    TRIAL :  cpu time     83.8445: real time     84.3144
    CORREC:  cpu time     83.8292: real time     84.3062
    CHARGE:  cpu time      0.2226: real time      0.2236
    --------------------------------------------
      LOOP:  cpu time    169.4745: real time    170.4401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2960249E-05  (-0.2032472E-05)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4694171 magnetization       2.2132883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.77744351
  -exchange      EXHF   =      4798.95666043
  -V(xc)+E(xc)   XCENC  =      1949.61084131
  PAW double counting   =    316746.98910498  -315916.34992558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.42856138
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83733724 eV

  energy without entropy =    -2156.83733724  energy(sigma->0) =    -2156.83733724
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0567
    SETDIJ:  cpu time      1.5233: real time      1.5289
    TRIAL :  cpu time     84.2894: real time     84.7661
    CORREC:  cpu time     83.8748: real time     84.2900
    CHARGE:  cpu time      0.2235: real time      0.2244
    --------------------------------------------
      LOOP:  cpu time    169.9793: real time    170.8907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2032651E-05  (-0.1567497E-05)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4693937 magnetization       2.2132805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.77946724
  -exchange      EXHF   =      4798.95672253
  -V(xc)+E(xc)   XCENC  =      1949.61090385
  PAW double counting   =    316747.08917783  -315916.45027183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.42639092
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83733927 eV

  energy without entropy =    -2156.83733927  energy(sigma->0) =    -2156.83733927
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0563
    SETDIJ:  cpu time      1.5237: real time      1.5294
    TRIAL :  cpu time     84.0270: real time     84.4087
    CORREC:  cpu time     84.0451: real time     84.4487
    CHARGE:  cpu time      0.2231: real time      0.2241
    --------------------------------------------
      LOOP:  cpu time    169.8868: real time    170.6911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1567617E-05  (-0.1458322E-05)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4694119 magnetization       2.2132842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.77966386
  -exchange      EXHF   =      4798.95672647
  -V(xc)+E(xc)   XCENC  =      1949.61089984
  PAW double counting   =    316747.31094017  -315916.67154721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.42668275
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83734084 eV

  energy without entropy =    -2156.83734084  energy(sigma->0) =    -2156.83734084
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0580
    SETDIJ:  cpu time      1.5202: real time      1.5258
    TRIAL :  cpu time     83.9431: real time     84.3323
    CORREC:  cpu time     84.0199: real time     84.4239
    CHARGE:  cpu time      0.2236: real time      0.2248
    --------------------------------------------
      LOOP:  cpu time    169.7656: real time    170.5772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1458639E-05  (-0.1413765E-05)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4694244 magnetization       2.2132863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.78173742
  -exchange      EXHF   =      4798.95679378
  -V(xc)+E(xc)   XCENC  =      1949.61095283
  PAW double counting   =    316747.54969031  -315916.91065203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.42437627
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83734230 eV

  energy without entropy =    -2156.83734230  energy(sigma->0) =    -2156.83734230
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0555
    SETDIJ:  cpu time      1.5306: real time      1.5363
    TRIAL :  cpu time     98.9549: real time     99.4865
    CORREC:  cpu time     83.7443: real time     84.1740
    CHARGE:  cpu time      0.2222: real time      0.2233
    --------------------------------------------
      LOOP:  cpu time    184.5083: real time    185.4884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1413983E-05  (-0.1140127E-05)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4694145 magnetization       2.2132779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.78337333
  -exchange      EXHF   =      4798.95687982
  -V(xc)+E(xc)   XCENC  =      1949.61101130
  PAW double counting   =    316747.63735452  -315916.99850719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.42269533
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83734371 eV

  energy without entropy =    -2156.83734371  energy(sigma->0) =    -2156.83734371
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0553
    SETDIJ:  cpu time      1.5227: real time      1.5285
    TRIAL :  cpu time     84.5287: real time     84.9390
    CORREC:  cpu time     91.3528: real time     91.8150
    CHARGE:  cpu time      0.2215: real time      0.2224
    --------------------------------------------
      LOOP:  cpu time    177.6818: real time    178.5735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1139870E-05  (-0.8890743E-06)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4694188 magnetization       2.2132795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.78284362
  -exchange      EXHF   =      4798.95685610
  -V(xc)+E(xc)   XCENC  =      1949.61100148
  PAW double counting   =    316747.62188262  -315916.98277061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.42345732
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83734485 eV

  energy without entropy =    -2156.83734485  energy(sigma->0) =    -2156.83734485
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0561
    SETDIJ:  cpu time      1.5225: real time      1.5283
    TRIAL :  cpu time     83.9218: real time     84.3288
    CORREC:  cpu time     84.0077: real time     84.4760
    EDDIAG:  cpu time     82.2730: real time     82.6656
    CHARGE:  cpu time      0.2544: real time      0.2554
    --------------------------------------------
      LOOP:  cpu time    252.0469: real time    253.3339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8890711E-06  (-0.5818630E-06)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4694229 magnetization       2.2132814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42091.22190366
  -Hartree energ DENC   =    -27380.78278326
  -exchange      EXHF   =      4798.95670873
  -V(xc)+E(xc)   XCENC  =      1949.61099284
  PAW double counting   =    316747.57552300  -315916.93654231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.42332815
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83734574 eV

  energy without entropy =    -2156.83734574  energy(sigma->0) =    -2156.83734574
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8803


 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  -6.4461       2  -6.3483       3  -6.4072       4  -6.3661       5  -6.4121
       6  -6.3794       7  -6.3576       8  -6.3903       9  -6.4156      10  -6.3655
      11  -6.3958      12  -6.3678      13  -6.4128      14  -6.2099      15  -6.3939
      16  -6.4131      17 -69.3530      18 -69.4116      19 -69.4039      20 -69.3637
      21 -69.3942      22 -69.4076      23 -69.3836      24 -69.4155      25 -69.3897
      26 -69.4075      27 -69.3783      28 -69.4026      29 -69.3945      30 -69.4215
      31 -69.4220      32 -84.0332      33 -84.0540      34 -84.0380      35 -84.0439
      36 -84.0312      37 -84.0186      38 -84.0144      39 -84.0079      40 -84.0090
      41 -84.0290      42 -84.0287      43 -84.0154      44 -83.8780      45 -84.0163
      46 -84.0350      47 -84.0219      48 -83.9958      49 -83.9673      50 -84.0186
      51 -84.0302      52 -84.0240      53 -83.9602      54 -84.0137      55 -84.0207
      56 -84.0211      57 -84.0292      58 -84.0374      59 -84.0186      60 -84.0096
      61 -84.0032      62 -84.0309      63 -84.0235      64 -83.6975      65 -83.6350
      66 -83.6814      67 -83.7014      68 -83.6852      69 -83.6723      70 -83.6897
      71 -83.6727      72 -83.6847      73 -83.6658      74 -83.7229      75 -83.6908
      76 -83.6897      77 -83.6701      78 -83.6742      79 -83.6755      80 -64.7139
      81 -64.7505      82 -64.7522      83 -64.7503      84 -64.6285      85 -64.7584
      86 -64.7692      87 -64.7412      88 -64.7646      89 -64.7670      90 -64.7729
      91 -64.7472      92 -64.7571      93 -64.7530      94 -64.7555      95 -64.7382
      96 -65.5766      97 -65.5362      98 -65.5703      99 -65.5800     100 -65.5701
     101 -65.5560     102 -65.5614     103 -65.5716     104 -65.5725     105 -65.5609
     106 -65.6112     107 -65.5720     108 -65.5654     109 -65.5460     110 -65.5770
     111 -65.5782     112 -64.6423     113 -64.6916     114 -64.6443     115 -64.6419
     116 -64.6522     117 -64.6249     118 -64.6345     119 -64.6493     120 -64.6471
     121 -64.6554     122 -64.6496     123 -64.6549     124 -64.6414     125 -64.6291
     126 -64.6502     127 -64.6477     128 -65.4860     129 -65.4355     130 -65.4573
     131 -65.4675     132 -65.4413     133 -65.4312     134 -65.4523     135 -65.4407
     136 -65.4472     137 -65.4333     138 -65.4796     139 -65.4562     140 -65.4583
     141 -65.4443     142 -65.4218     143 -65.4290     144 -64.7230     145 -64.3749
     146 -64.4169     147 -64.4282     148 -64.4229     149 -64.4042     150 -64.4245
     151 -64.4132     152 -64.4225     153 -64.4061     154 -64.4763     155 -64.4197
     156 -64.4247     157 -64.4000     158 -64.4353     159 -64.4136     160 -65.4596
     161 -65.4782     162 -65.4552     163 -65.4338     164 -65.4433     165 -65.4353
     166 -65.4277     167 -65.4407     168 -65.4622     169 -65.4398     170 -65.4467
     171 -65.4391     172 -65.4148     173 -65.4189     174 -65.4487     175 -65.4412
     176 -64.4051     177 -64.3860     178 -64.7362     179 -64.4057     180 -64.4020
     181 -64.3837     182 -64.4007     183 -64.3877     184 -64.4621     185 -64.3750
     186 -64.3962     187 -64.4009     188 -64.4012     189 -64.3844     190 -64.4001
     191 -64.3922     192 -65.5347     193 -65.5315     194 -65.5161     195 -65.5335
     196 -65.5182     197 -65.5104     198 -65.5229     199 -65.5207     200 -65.5239
     201 -65.5573     202 -65.5236     203 -65.5125     204 -65.5172     205 -65.4520
     206 -65.5194     207 -65.5259     208 -41.7004



 E-fermi :  -0.8795     XC(G=0):  -6.7128     alpha+bet : -9.1957

 Fermi energy:        -1.5359509067

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7880      1.00000
      2     -23.7623      1.00000
      3     -23.7503      1.00000
      4     -23.7476      1.00000
      5     -23.6364      1.00000
      6     -23.6244      1.00000
      7     -23.6114      1.00000
      8     -23.6088      1.00000
      9     -23.3714      1.00000
     10     -23.3405      1.00000
     11     -23.3341      1.00000
     12     -23.3150      1.00000
     13     -23.3049      1.00000
     14     -23.2856      1.00000
     15     -23.2700      1.00000
     16     -23.2516      1.00000
     17     -23.0704      1.00000
     18     -23.0440      1.00000
     19     -23.0323      1.00000
     20     -23.0176      1.00000
     21     -23.0139      1.00000
     22     -23.0099      1.00000
     23     -22.9962      1.00000
     24     -22.9937      1.00000
     25     -22.9915      1.00000
     26     -22.9799      1.00000
     27     -22.9600      1.00000
     28     -22.9572      1.00000
     29     -22.6257      1.00000
     30     -22.5903      1.00000
     31     -22.5754      1.00000
     32     -22.5522      1.00000
     33     -22.4575      1.00000
     34     -22.3883      1.00000
     35     -22.3735      1.00000
     36     -22.3563      1.00000
     37     -22.3478      1.00000
     38     -22.3269      1.00000
     39     -22.3140      1.00000
     40     -22.3090      1.00000
     41     -22.2970      1.00000
     42     -22.2967      1.00000
     43     -22.2766      1.00000
     44     -22.2665      1.00000
     45     -21.8539      1.00000
     46     -21.8480      1.00000
     47     -21.8317      1.00000
     48     -21.8266      1.00000
     49     -21.8242      1.00000
     50     -21.8232      1.00000
     51     -21.8223      1.00000
     52     -21.8181      1.00000
     53     -21.8134      1.00000
     54     -21.8119      1.00000
     55     -21.8098      1.00000
     56     -21.8082      1.00000
     57     -21.8039      1.00000
     58     -21.7994      1.00000
     59     -21.7968      1.00000
     60     -21.7948      1.00000
     61     -21.7936      1.00000
     62     -21.7912      1.00000
     63     -21.7808      1.00000
     64     -21.7785      1.00000
     65     -21.7375      1.00000
     66     -21.5466      1.00000
     67     -21.5040      1.00000
     68     -21.4890      1.00000
     69     -21.4862      1.00000
     70     -21.4674      1.00000
     71     -21.4126      1.00000
     72     -21.4028      1.00000
     73     -21.3909      1.00000
     74     -21.3719      1.00000
     75     -21.3704      1.00000
     76     -21.3583      1.00000
     77     -21.3539      1.00000
     78     -21.3525      1.00000
     79     -21.3447      1.00000
     80     -21.2640      1.00000
     81     -21.2344      1.00000
     82     -21.1771      1.00000
     83     -21.1368      1.00000
     84     -21.1177      1.00000
     85     -21.1006      1.00000
     86     -21.0956      1.00000
     87     -21.0781      1.00000
     88     -21.0616      1.00000
     89     -21.0566      1.00000
     90     -21.0413      1.00000
     91     -21.0340      1.00000
     92     -21.0208      1.00000
     93     -21.0043      1.00000
     94     -20.9958      1.00000
     95     -20.9888      1.00000
     96     -20.9845      1.00000
     97     -20.9808      1.00000
     98     -20.9744      1.00000
     99     -20.9611      1.00000
    100     -20.9502      1.00000
    101     -20.9501      1.00000
    102     -20.9445      1.00000
    103     -20.9371      1.00000
    104     -20.9326      1.00000
    105     -20.9297      1.00000
    106     -20.9269      1.00000
    107     -20.9209      1.00000
    108     -20.9177      1.00000
    109     -20.8986      1.00000
    110     -20.8939      1.00000
    111     -20.8826      1.00000
    112     -20.8519      1.00000
    113     -20.7791      1.00000
    114     -20.7456      1.00000
    115     -20.7402      1.00000
    116     -20.7329      1.00000
    117     -20.7280      1.00000
    118     -20.7216      1.00000
    119     -20.7148      1.00000
    120     -20.7124      1.00000
    121     -20.6499      1.00000
    122     -20.5563      1.00000
    123     -20.5515      1.00000
    124     -20.5489      1.00000
    125     -20.5480      1.00000
    126     -20.5441      1.00000
    127     -20.5402      1.00000
    128     -20.5350      1.00000
    129     -13.7329      1.00000
    130     -13.7105      1.00000
    131     -13.7051      1.00000
    132     -13.7025      1.00000
    133     -13.7015      1.00000
    134     -13.6952      1.00000
    135     -13.6934      1.00000
    136     -13.6850      1.00000
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    733      11.5053      0.00000
    734      11.5115      0.00000
    735      11.5338      0.00000
    736      11.5622      0.00000
    737      11.5739      0.00000
    738      11.5801      0.00000
    739      11.5969      0.00000
    740      11.6101      0.00000
    741      11.6237      0.00000
    742      11.6387      0.00000
    743      11.6603      0.00000
    744      11.6749      0.00000
    745      11.6888      0.00000
    746      11.6915      0.00000
    747      11.6945      0.00000
    748      11.7020      0.00000
    749      11.7301      0.00000
    750      11.7332      0.00000
    751      11.7438      0.00000
    752      11.7497      0.00000
    753      11.7907      0.00000
    754      11.8054      0.00000
    755      11.8138      0.00000
    756      11.8289      0.00000
    757      11.8431      0.00000
    758      11.8475      0.00000
    759      11.8733      0.00000
    760      11.8837      0.00000
    761      11.9163      0.00000
    762      11.9280      0.00000
    763      11.9348      0.00000
    764      11.9426      0.00000
    765      11.9509      0.00000
    766      11.9682      0.00000
    767      12.0004      0.00000
    768      12.0131      0.00000
 Fermi energy:        -0.8795030475

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7873      1.00000
      2     -23.7614      1.00000
      3     -23.7492      1.00000
      4     -23.7469      1.00000
      5     -23.6363      1.00000
      6     -23.6232      1.00000
      7     -23.6112      1.00000
      8     -23.6069      1.00000
      9     -23.3700      1.00000
     10     -23.3395      1.00000
     11     -23.3330      1.00000
     12     -23.3143      1.00000
     13     -23.3036      1.00000
     14     -23.2842      1.00000
     15     -23.2689      1.00000
     16     -23.2508      1.00000
     17     -23.0685      1.00000
     18     -23.0434      1.00000
     19     -23.0303      1.00000
     20     -23.0175      1.00000
     21     -23.0134      1.00000
     22     -23.0096      1.00000
     23     -22.9957      1.00000
     24     -22.9935      1.00000
     25     -22.9898      1.00000
     26     -22.9779      1.00000
     27     -22.9592      1.00000
     28     -22.9546      1.00000
     29     -22.6237      1.00000
     30     -22.5894      1.00000
     31     -22.5733      1.00000
     32     -22.5517      1.00000
     33     -22.4561      1.00000
     34     -22.3873      1.00000
     35     -22.3722      1.00000
     36     -22.3558      1.00000
     37     -22.3461      1.00000
     38     -22.3260      1.00000
     39     -22.3128      1.00000
     40     -22.3077      1.00000
     41     -22.2960      1.00000
     42     -22.2957      1.00000
     43     -22.2751      1.00000
     44     -22.2650      1.00000
     45     -21.8534      1.00000
     46     -21.8486      1.00000
     47     -21.8329      1.00000
     48     -21.8264      1.00000
     49     -21.8235      1.00000
     50     -21.8231      1.00000
     51     -21.8221      1.00000
     52     -21.8180      1.00000
     53     -21.8133      1.00000
     54     -21.8117      1.00000
     55     -21.8097      1.00000
     56     -21.8081      1.00000
     57     -21.8039      1.00000
     58     -21.7993      1.00000
     59     -21.7966      1.00000
     60     -21.7948      1.00000
     61     -21.7933      1.00000
     62     -21.7899      1.00000
     63     -21.7802      1.00000
     64     -21.7779      1.00000
     65     -21.7348      1.00000
     66     -21.5447      1.00000
     67     -21.5029      1.00000
     68     -21.4874      1.00000
     69     -21.4847      1.00000
     70     -21.4662      1.00000
     71     -21.4119      1.00000
     72     -21.4023      1.00000
     73     -21.3903      1.00000
     74     -21.3718      1.00000
     75     -21.3699      1.00000
     76     -21.3582      1.00000
     77     -21.3536      1.00000
     78     -21.3524      1.00000
     79     -21.3447      1.00000
     80     -21.2575      1.00000
     81     -21.2202      1.00000
     82     -21.1565      1.00000
     83     -21.1340      1.00000
     84     -21.1154      1.00000
     85     -21.0945      1.00000
     86     -21.0823      1.00000
     87     -21.0690      1.00000
     88     -21.0540      1.00000
     89     -21.0500      1.00000
     90     -21.0348      1.00000
     91     -21.0129      1.00000
     92     -21.0077      1.00000
     93     -20.9998      1.00000
     94     -20.9927      1.00000
     95     -20.9831      1.00000
     96     -20.9799      1.00000
     97     -20.9781      1.00000
     98     -20.9672      1.00000
     99     -20.9583      1.00000
    100     -20.9499      1.00000
    101     -20.9481      1.00000
    102     -20.9408      1.00000
    103     -20.9360      1.00000
    104     -20.9298      1.00000
    105     -20.9270      1.00000
    106     -20.9224      1.00000
    107     -20.9110      1.00000
    108     -20.8959      1.00000
    109     -20.8886      1.00000
    110     -20.8824      1.00000
    111     -20.8770      1.00000
    112     -20.7488      1.00000
    113     -20.7403      1.00000
    114     -20.7340      1.00000
    115     -20.7284      1.00000
    116     -20.7221      1.00000
    117     -20.7167      1.00000
    118     -20.7139      1.00000
    119     -20.7106      1.00000
    120     -20.6830      1.00000
    121     -20.5979      1.00000
    122     -20.5563      1.00000
    123     -20.5515      1.00000
    124     -20.5489      1.00000
    125     -20.5479      1.00000
    126     -20.5441      1.00000
    127     -20.5402      1.00000
    128     -20.5350      1.00000
    129     -13.7328      1.00000
    130     -13.7104      1.00000
    131     -13.7051      1.00000
    132     -13.7025      1.00000
    133     -13.7015      1.00000
    134     -13.6952      1.00000
    135     -13.6935      1.00000
    136     -13.6850      1.00000
    137     -13.6843      1.00000
    138     -13.6828      1.00000
    139     -13.6782      1.00000
    140     -13.6778      1.00000
    141     -13.6761      1.00000
    142     -13.6753      1.00000
    143     -13.6717      1.00000
    144     -13.6710      1.00000
    145     -13.6625      1.00000
    146     -13.6621      1.00000
    147     -13.6618      1.00000
    148     -13.6615      1.00000
    149     -13.6577      1.00000
    150     -13.6537      1.00000
    151     -13.6528      1.00000
    152     -13.6511      1.00000
    153     -13.6431      1.00000
    154     -13.6389      1.00000
    155     -13.6372      1.00000
    156     -13.6359      1.00000
    157     -13.6345      1.00000
    158     -13.6329      1.00000
    159     -13.6303      1.00000
    160     -13.6289      1.00000
    161     -13.6272      1.00000
    162     -13.6263      1.00000
    163     -13.6222      1.00000
    164     -13.6169      1.00000
    165     -13.6142      1.00000
    166     -13.6120      1.00000
    167     -13.6059      1.00000
    168     -13.5958      1.00000
    169     -13.5885      1.00000
    170     -13.5849      1.00000
    171     -13.5843      1.00000
    172     -13.5735      1.00000
    173     -13.5702      1.00000
    174     -13.5070      1.00000
    175     -13.4844      1.00000
    176     -13.4382      1.00000
    177     -11.7941      1.00000
    178     -11.6788      1.00000
    179     -11.6112      1.00000
    180     -11.5740      1.00000
    181     -11.1947      1.00000
    182     -11.1869      1.00000
    183     -11.0652      1.00000
    184     -11.0624      1.00000
    185     -11.0175      1.00000
    186     -10.9393      1.00000
    187     -10.9341      1.00000
    188     -10.8932      1.00000
    189     -10.8879      1.00000
    190     -10.8256      1.00000
    191     -10.7883      1.00000
    192     -10.7277      1.00000
    193     -10.3866      1.00000
    194     -10.3552      1.00000
    195     -10.3084      1.00000
    196     -10.2909      1.00000
    197     -10.2588      1.00000
    198     -10.2196      1.00000
    199     -10.1762      1.00000
    200     -10.1440      1.00000
    201     -10.0632      1.00000
    202     -10.0408      1.00000
    203     -10.0113      1.00000
    204     -10.0069      1.00000
    205      -9.4586      1.00000
    206      -9.2720      1.00000
    207      -9.1424      1.00000
    208      -9.1344      1.00000
    209      -9.1175      1.00000
    210      -9.0876      1.00000
    211      -9.0787      1.00000
    212      -9.0781      1.00000
    213      -9.0677      1.00000
    214      -9.0174      1.00000
    215      -9.0018      1.00000
    216      -8.8845      1.00000
    217      -8.8459      1.00000
    218      -8.7020      1.00000
    219      -8.6525      1.00000
    220      -8.6225      1.00000
    221      -8.4798      1.00000
    222      -8.4024      1.00000
    223      -8.3029      1.00000
    224      -8.2562      1.00000
    225      -8.2294      1.00000
    226      -8.2196      1.00000
    227      -8.2127      1.00000
    228      -8.1988      1.00000
    229      -8.1906      1.00000
    230      -8.1805      1.00000
    231      -8.1786      1.00000
    232      -8.1492      1.00000
    233      -8.1018      1.00000
    234      -8.0891      1.00000
    235      -8.0814      1.00000
    236      -8.0666      1.00000
    237      -8.0376      1.00000
    238      -8.0162      1.00000
    239      -7.9949      1.00000
    240      -7.9633      1.00000
    241      -7.9544      1.00000
    242      -7.9498      1.00000
    243      -7.8907      1.00000
    244      -7.8349      1.00000
    245      -7.8320      1.00000
    246      -7.7933      1.00000
    247      -7.7843      1.00000
    248      -7.7673      1.00000
    249      -7.7555      1.00000
    250      -7.6939      1.00000
    251      -7.6808      1.00000
    252      -7.6623      1.00000
    253      -7.6536      1.00000
    254      -7.6331      1.00000
    255      -7.5901      1.00000
    256      -7.2026      1.00000
    257      -7.0401      1.00000
    258      -7.0295      1.00000
    259      -7.0212      1.00000
    260      -7.0110      1.00000
    261      -7.0005      1.00000
    262      -6.9908      1.00000
    263      -6.9835      1.00000
    264      -6.9701      1.00000
    265      -6.9687      1.00000
    266      -6.9505      1.00000
    267      -6.9308      1.00000
    268      -6.8811      1.00000
    269      -6.8561      1.00000
    270      -6.8358      1.00000
    271      -6.8225      1.00000
    272      -6.8195      1.00000
    273      -6.8103      1.00000
    274      -6.8006      1.00000
    275      -6.7687      1.00000
    276      -6.7355      1.00000
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    279      -6.6570      1.00000
    280      -6.6497      1.00000
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    282      -6.6357      1.00000
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    285      -6.5892      1.00000
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    289      -6.5003      1.00000
    290      -6.4930      1.00000
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    294      -6.4123      1.00000
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    299      -6.3302      1.00000
    300      -6.3276      1.00000
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    308      -5.9997      1.00000
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    315      -5.6791      1.00000
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    544      -2.2989      1.00000
    545      -2.2818      1.00000
    546      -2.2200      1.00000
    547      -2.1944      1.00000
    548      -2.1817      1.00000
    549      -2.1588      1.00000
    550      -2.1231      1.00000
    551      -2.1202      1.00000
    552      -2.1125      1.00000
    553      -2.1089      1.00000
    554      -2.0994      1.00000
    555      -2.0911      1.00000
    556      -2.0642      1.00000
    557      -2.0534      1.00000
    558      -2.0222      1.00000
    559      -2.0087      1.00000
    560      -1.9834      1.00000
    561      -1.1592      1.00000
    562       4.3983      0.00000
    563       4.9005      0.00000
    564       4.9803      0.00000
    565       5.2179      0.00000
    566       5.5093      0.00000
    567       6.7405      0.00000
    568       6.7876      0.00000
    569       6.7906      0.00000
    570       6.8208      0.00000
    571       6.8396      0.00000
    572       6.9328      0.00000
    573       7.0160      0.00000
    574       7.0247      0.00000
    575       7.1009      0.00000
    576       7.1434      0.00000
    577       7.1785      0.00000
    578       7.2293      0.00000
    579       7.5296      0.00000
    580       7.8777      0.00000
    581       8.0121      0.00000
    582       8.0294      0.00000
    583       8.0403      0.00000
    584       8.0520      0.00000
    585       8.0737      0.00000
    586       8.1088      0.00000
    587       8.1788      0.00000
    588       8.2123      0.00000
    589       8.2522      0.00000
    590       8.2728      0.00000
    591       8.3154      0.00000
    592       8.4025      0.00000
    593       8.4703      0.00000
    594       8.4771      0.00000
    595       8.5165      0.00000
    596       8.5979      0.00000
    597       8.6842      0.00000
    598       8.7021      0.00000
    599       8.7275      0.00000
    600       8.7665      0.00000
    601       8.7752      0.00000
    602       8.8031      0.00000
    603       8.8617      0.00000
    604       8.8731      0.00000
    605       8.8910      0.00000
    606       8.9072      0.00000
    607       8.9127      0.00000
    608       8.9244      0.00000
    609       8.9631      0.00000
    610       8.9844      0.00000
    611       9.0220      0.00000
    612       9.0314      0.00000
    613       9.0334      0.00000
    614       9.0503      0.00000
    615       9.0699      0.00000
    616       9.0758      0.00000
    617       9.1023      0.00000
    618       9.1211      0.00000
    619       9.1522      0.00000
    620       9.1551      0.00000
    621       9.2349      0.00000
    622       9.2391      0.00000
    623       9.2550      0.00000
    624       9.2773      0.00000
    625       9.2896      0.00000
    626       9.3251      0.00000
    627       9.3564      0.00000
    628       9.3723      0.00000
    629       9.3757      0.00000
    630       9.4012      0.00000
    631       9.4131      0.00000
    632       9.4284      0.00000
    633       9.4341      0.00000
    634       9.4565      0.00000
    635       9.4767      0.00000
    636       9.5048      0.00000
    637       9.5263      0.00000
    638       9.5344      0.00000
    639       9.5579      0.00000
    640       9.5785      0.00000
    641       9.6026      0.00000
    642       9.6050      0.00000
    643       9.6282      0.00000
    644       9.6414      0.00000
    645       9.6729      0.00000
    646       9.7559      0.00000
    647       9.7795      0.00000
    648       9.7924      0.00000
    649       9.8290      0.00000
    650       9.8540      0.00000
    651       9.8690      0.00000
    652       9.8948      0.00000
    653       9.9069      0.00000
    654       9.9169      0.00000
    655       9.9633      0.00000
    656       9.9867      0.00000
    657       9.9976      0.00000
    658      10.0195      0.00000
    659      10.0309      0.00000
    660      10.0575      0.00000
    661      10.0633      0.00000
    662      10.0697      0.00000
    663      10.0868      0.00000
    664      10.1052      0.00000
    665      10.1253      0.00000
    666      10.1570      0.00000
    667      10.1687      0.00000
    668      10.1847      0.00000
    669      10.1937      0.00000
    670      10.2247      0.00000
    671      10.2327      0.00000
    672      10.2446      0.00000
    673      10.2647      0.00000
    674      10.2725      0.00000
    675      10.2895      0.00000
    676      10.3272      0.00000
    677      10.3418      0.00000
    678      10.3521      0.00000
    679      10.3852      0.00000
    680      10.3958      0.00000
    681      10.4357      0.00000
    682      10.4515      0.00000
    683      10.4610      0.00000
    684      10.5018      0.00000
    685      10.5244      0.00000
    686      10.5742      0.00000
    687      10.5774      0.00000
    688      10.5838      0.00000
    689      10.6329      0.00000
    690      10.6345      0.00000
    691      10.6559      0.00000
    692      10.6675      0.00000
    693      10.6827      0.00000
    694      10.6860      0.00000
    695      10.6992      0.00000
    696      10.7459      0.00000
    697      10.7545      0.00000
    698      10.7731      0.00000
    699      10.8563      0.00000
    700      10.8769      0.00000
    701      10.8976      0.00000
    702      10.9015      0.00000
    703      10.9169      0.00000
    704      10.9417      0.00000
    705      10.9533      0.00000
    706      10.9638      0.00000
    707      10.9770      0.00000
    708      11.0017      0.00000
    709      11.0268      0.00000
    710      11.0524      0.00000
    711      11.0889      0.00000
    712      11.1165      0.00000
    713      11.1321      0.00000
    714      11.1376      0.00000
    715      11.1561      0.00000
    716      11.1702      0.00000
    717      11.1984      0.00000
    718      11.2251      0.00000
    719      11.2336      0.00000
    720      11.2380      0.00000
    721      11.2557      0.00000
    722      11.2851      0.00000
    723      11.3246      0.00000
    724      11.3478      0.00000
    725      11.3727      0.00000
    726      11.3814      0.00000
    727      11.3903      0.00000
    728      11.4111      0.00000
    729      11.4176      0.00000
    730      11.4428      0.00000
    731      11.4853      0.00000
    732      11.4923      0.00000
    733      11.5085      0.00000
    734      11.5137      0.00000
    735      11.5353      0.00000
    736      11.5673      0.00000
    737      11.5791      0.00000
    738      11.5836      0.00000
    739      11.6002      0.00000
    740      11.6144      0.00000
    741      11.6260      0.00000
    742      11.6423      0.00000
    743      11.6637      0.00000
    744      11.6781      0.00000
    745      11.6913      0.00000
    746      11.6948      0.00000
    747      11.6979      0.00000
    748      11.7040      0.00000
    749      11.7295      0.00000
    750      11.7371      0.00000
    751      11.7477      0.00000
    752      11.7530      0.00000
    753      11.7928      0.00000
    754      11.8078      0.00000
    755      11.8186      0.00000
    756      11.8307      0.00000
    757      11.8490      0.00000
    758      11.8528      0.00000
    759      11.8772      0.00000
    760      11.8851      0.00000
    761      11.9136      0.00000
    762      11.9294      0.00000
    763      11.9325      0.00000
    764      11.9432      0.00000
    765      11.9516      0.00000
    766      11.9692      0.00000
    767      11.9976      0.00000
    768      12.0182      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
-14.250  -0.001  -0.015 -13.504  -0.001  -0.014   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.274  -0.014  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.014 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.526  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.250  -0.001  -0.015 -13.504  -0.001  -0.014   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.274  -0.014  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.014 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.526  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.884   0.053  -0.153  -0.837  -0.056   0.138   0.013   0.004   0.009  -0.000   0.017  -0.005  -0.008
  0.053   2.751  -0.022  -0.056  -0.721   0.018  -0.050  -0.009  -0.005   0.029  -0.020   0.000  -0.011
 -0.153  -0.022   2.626   0.138   0.018  -0.602   0.024   0.005  -0.010  -0.005  -0.010  -0.027   0.009
 -0.837  -0.056   0.138   0.794   0.059  -0.122  -0.022   0.001  -0.008  -0.001  -0.016   0.004   0.006
 -0.056  -0.721   0.018   0.059   0.696  -0.014   0.074  -0.002   0.004  -0.026   0.017   0.000   0.009
  0.138   0.018  -0.602  -0.122  -0.014   0.583  -0.037   0.001   0.009   0.004   0.008   0.022  -0.006
  0.013  -0.050   0.024  -0.022   0.074  -0.037   0.183  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.005   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.010  -0.008   0.004   0.009  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
 -0.000   0.029  -0.005  -0.001  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.017  -0.020  -0.010  -0.016   0.017   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.027   0.004   0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.008  -0.011   0.009   0.006   0.009  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.002  -0.001   0.000   0.002   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.011
    3        0.023   5.956   0.027   6.006
    4        0.025   5.959   0.028   6.012
    5        0.023   5.957   0.027   6.007
    6        0.024   5.957   0.027   6.009
    7        0.024   5.959   0.028   6.011
    8        0.024   5.957   0.027   6.008
    9        0.023   5.957   0.027   6.007
   10        0.024   5.958   0.027   6.009
   11        0.024   5.957   0.027   6.009
   12        0.024   5.958   0.028   6.010
   13        0.023   5.956   0.027   6.006
   14        0.026   5.962   0.030   6.019
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.410   0.479   0.000   0.890
   18        0.408   0.475   0.000   0.883
   19        0.408   0.475   0.000   0.882
   20        0.410   0.478   0.000   0.888
   21        0.408   0.476   0.000   0.884
   22        0.408   0.475   0.000   0.883
   23        0.409   0.476   0.000   0.885
   24        0.408   0.474   0.000   0.882
   25        0.409   0.476   0.000   0.885
   26        0.409   0.478   0.000   0.887
   27        0.409   0.477   0.000   0.886
   28        0.408   0.475   0.000   0.884
   29        0.408   0.476   0.000   0.884
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.879
   32        0.670   1.045   0.000   1.714
   33        0.668   1.042   0.000   1.710
   34        0.670   1.045   0.000   1.715
   35        0.667   1.038   0.000   1.706
   36        0.669   1.042   0.000   1.711
   37        0.669   1.044   0.000   1.713
   38        0.670   1.045   0.000   1.714
   39        0.670   1.045   0.000   1.715
   40        0.671   1.049   0.000   1.719
   41        0.669   1.043   0.000   1.712
   42        0.669   1.043   0.000   1.711
   43        0.670   1.044   0.000   1.714
   44        0.674   1.052   0.000   1.726
   45        0.669   1.043   0.000   1.713
   46        0.669   1.044   0.000   1.713
   47        0.669   1.043   0.000   1.712
   48        0.672   1.049   0.000   1.722
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.041   0.000   1.711
   52        0.670   1.043   0.000   1.714
   53        0.673   1.050   0.000   1.723
   54        0.670   1.043   0.000   1.714
   55        0.671   1.044   0.000   1.715
   56        0.671   1.045   0.000   1.717
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.713
   59        0.671   1.045   0.000   1.716
   60        0.670   1.044   0.000   1.714
   61        0.670   1.044   0.000   1.714
   62        0.670   1.043   0.000   1.713
   63        0.671   1.044   0.000   1.714
   64        0.675   1.050   0.000   1.725
   65        0.673   1.046   0.000   1.719
   66        0.672   1.043   0.000   1.714
   67        0.671   1.041   0.000   1.712
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.713
   70        0.671   1.041   0.000   1.713
   71        0.672   1.044   0.000   1.716
   72        0.672   1.043   0.000   1.714
   73        0.672   1.043   0.000   1.715
   74        0.674   1.048   0.000   1.722
   75        0.672   1.042   0.000   1.714
   76        0.672   1.042   0.000   1.714
   77        0.672   1.042   0.000   1.714
   78        0.673   1.044   0.000   1.717
   79        0.672   1.042   0.000   1.714
   80        1.552   3.706   0.000   5.258
   81        1.551   3.699   0.000   5.250
   82        1.551   3.699   0.000   5.250
   83        1.551   3.700   0.000   5.250
   84        1.555   3.647   0.000   5.203
   85        1.551   3.699   0.000   5.250
   86        1.551   3.699   0.000   5.250
   87        1.551   3.699   0.000   5.249
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.550   3.699   0.000   5.249
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.252
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.291
   97        1.552   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.551   3.732   0.000   5.282
  100        1.551   3.733   0.000   5.284
  101        1.551   3.733   0.000   5.284
  102        1.551   3.733   0.000   5.284
  103        1.551   3.735   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.286
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.283
  111        1.551   3.733   0.000   5.284
  112        1.552   3.709   0.000   5.261
  113        1.556   3.646   0.000   5.202
  114        1.552   3.705   0.000   5.257
  115        1.551   3.705   0.000   5.257
  116        1.551   3.705   0.000   5.256
  117        1.552   3.707   0.000   5.259
  118        1.552   3.707   0.000   5.258
  119        1.551   3.705   0.000   5.257
  120        1.552   3.706   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.551   3.706   0.000   5.257
  123        1.552   3.708   0.000   5.259
  124        1.551   3.704   0.000   5.256
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.255
  127        1.552   3.705   0.000   5.257
  128        1.551   3.756   0.000   5.306
  129        1.549   3.749   0.000   5.298
  130        1.550   3.753   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.752   0.000   5.302
  133        1.550   3.753   0.000   5.303
  134        1.550   3.751   0.000   5.301
  135        1.550   3.753   0.000   5.304
  136        1.550   3.752   0.000   5.302
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.301
  140        1.550   3.752   0.000   5.302
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.634   0.000   5.192
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.243
  148        1.553   3.690   0.000   5.243
  149        1.553   3.691   0.000   5.244
  150        1.553   3.691   0.000   5.244
  151        1.553   3.692   0.000   5.245
  152        1.553   3.690   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.553   3.692   0.000   5.246
  155        1.553   3.691   0.000   5.244
  156        1.553   3.690   0.000   5.243
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.732   0.000   5.286
  162        1.555   3.733   0.000   5.288
  163        1.554   3.731   0.000   5.286
  164        1.555   3.732   0.000   5.287
  165        1.555   3.733   0.000   5.288
  166        1.555   3.733   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.732   0.000   5.287
  170        1.555   3.732   0.000   5.287
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.733   0.000   5.288
  174        1.555   3.733   0.000   5.288
  175        1.555   3.732   0.000   5.287
  176        1.554   3.699   0.000   5.252
  177        1.553   3.699   0.000   5.252
  178        1.558   3.637   0.000   5.195
  179        1.554   3.698   0.000   5.252
  180        1.553   3.699   0.000   5.252
  181        1.554   3.699   0.000   5.252
  182        1.554   3.698   0.000   5.251
  183        1.553   3.698   0.000   5.252
  184        1.554   3.699   0.000   5.253
  185        1.554   3.701   0.000   5.255
  186        1.553   3.698   0.000   5.251
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.293
  193        1.554   3.740   0.000   5.293
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.553   3.740   0.000   5.293
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.295
  199        1.554   3.742   0.000   5.296
  200        1.554   3.741   0.000   5.295
  201        1.553   3.743   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.293
  204        1.554   3.741   0.000   5.294
  205        1.555   3.748   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.451   0.683   5.971   7.105
--------------------------------------------------
tot        237.882 629.139   6.410 873.431



 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  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000  -0.000   0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000   0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000  -0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43        0.000  -0.000   0.000  -0.000
   44        0.003   0.005   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.003   0.000   0.005
   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        0.007   0.061   0.000   0.068
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.003
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111       -0.000  -0.000   0.000  -0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.006   0.032   0.000   0.038
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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   0.000   0.000   0.000
  143        0.000  -0.000   0.000  -0.000
  144        0.003   0.029   0.000   0.032
  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   0.000   0.000   0.000
  173        0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000  -0.000   0.000  -0.000
  176        0.000  -0.000   0.000  -0.000
  177        0.000  -0.000   0.000  -0.000
  178        0.003   0.004   0.000   0.007
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.008   0.046   2.650   2.705
--------------------------------------------------
tot          0.039   0.194   2.650   2.883

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    154.4642: real time    155.2893
    FORNL :  cpu time      0.6545: real time      0.6579
    STRESS:  cpu time      2.0384: real time      2.0479
    FORCOR:  cpu time      0.0311: real time      0.0312
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14323.83812-13278.51474-14489.53105   361.19343  -307.94381   962.75330
  Hartree  8835.55465  9812.17780  8733.04974   232.74796  -205.16379   750.17693
  E(xc)   -3237.36180 -3233.80338 -3236.86664    -1.05997     0.18933     0.05260
  Local  -10573.02359-12568.83231-10289.18859  -595.94260   514.99587 -1709.27488
  n-local  -222.70059  -280.17581  -247.34628    13.60604    -0.87108    -1.19863
  augment   747.45635   752.22965   750.99834    -2.19889     0.34499    -0.57082
  Kinetic 19502.70822 19512.46333 19520.97040    -1.45399    13.71548    -2.08657
  Fock    -3108.46712 -3102.54518 -3108.35990    -1.08608    -1.13334     0.31162
  -------------------------------------------------------------------------------------
  Total     -79.76553   -87.09417   -66.36753     5.80590    14.13364     0.16356
  in kB     -42.16731   -46.04152   -35.08458     3.06924     7.47162     0.08646
  external pressure =      -41.10 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
 -----------------------------------------------------------------------------------------------
   0.364E+01 -.213E+02 0.337E+02   -.391E+01 0.211E+02 -.332E+02   0.216E+00 0.146E+00 -.394E+00
   -.847E+00 -.107E+02 0.233E+02   0.527E+00 0.104E+02 -.229E+02   0.248E+00 0.280E+00 -.322E+00
   -.763E+01 0.200E+02 0.403E+02   0.741E+01 -.203E+02 -.397E+02   0.160E+00 0.183E+00 -.483E+00
   0.199E+01 -.979E+01 0.349E+02   -.225E+01 0.944E+01 -.343E+02   0.198E+00 0.262E+00 -.425E+00
   0.279E+01 -.102E+02 0.354E+02   -.305E+01 0.992E+01 -.348E+02   0.197E+00 0.221E+00 -.440E+00
   0.519E+01 -.575E+01 0.291E+02   -.546E+01 0.545E+01 -.286E+02   0.206E+00 0.229E+00 -.405E+00
   0.320E+01 -.394E+01 0.347E+02   -.356E+01 0.365E+01 -.341E+02   0.282E+00 0.226E+00 -.430E+00
   0.441E+01 -.744E+01 0.330E+02   -.471E+01 0.714E+01 -.324E+02   0.234E+00 0.220E+00 -.421E+00
   0.891E+00 0.339E+01 -.321E+02   -.654E+00 -.306E+01 0.315E+02   -.183E+00 -.249E+00 0.465E+00
   0.114E+01 0.828E+01 -.332E+02   -.899E+00 -.800E+01 0.327E+02   -.192E+00 -.210E+00 0.414E+00
   -.255E+01 0.125E+02 -.317E+02   0.281E+01 -.122E+02 0.311E+02   -.202E+00 -.207E+00 0.454E+00
   -.209E+01 0.823E+01 -.306E+02   0.239E+01 -.791E+01 0.300E+02   -.232E+00 -.245E+00 0.423E+00
   -.620E+01 0.110E+01 -.293E+02   0.651E+01 -.814E+00 0.288E+02   -.234E+00 -.221E+00 0.420E+00
   -.171E+02 0.162E+02 -.695E+02   0.172E+02 -.158E+02 0.686E+02   -.233E-01 -.323E+00 0.762E+00
   -.138E+01 0.115E+02 -.332E+02   0.170E+01 -.112E+02 0.327E+02   -.250E+00 -.266E+00 0.432E+00
   -.423E+01 0.478E+01 -.318E+02   0.450E+01 -.447E+01 0.313E+02   -.200E+00 -.236E+00 0.409E+00
   -.167E+02 -.446E+01 -.654E+01   0.156E+02 0.417E+01 0.566E+01   0.111E+01 0.331E+00 0.915E+00
   -.141E+02 -.770E+01 -.571E+01   0.132E+02 0.696E+01 0.487E+01   0.958E+00 0.835E+00 0.869E+00
   -.141E+02 -.739E+01 -.573E+01   0.133E+02 0.657E+01 0.496E+01   0.958E+00 0.909E+00 0.799E+00
   -.115E+02 -.851E+01 -.341E+01   0.111E+02 0.773E+01 0.284E+01   0.436E+00 0.870E+00 0.594E+00
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   0.129E+02 0.125E+02 -.152E+03   -.179E+02 -.134E+02 0.176E+03   0.411E+01 0.666E+00 -.199E+02
   0.207E+00 -.183E+02 0.154E+03   0.477E+01 0.190E+02 -.179E+03   -.404E+01 -.621E+00 0.198E+02
   -.723E+01 -.104E+02 0.148E+03   0.119E+02 0.113E+02 -.173E+03   -.381E+01 -.728E+00 0.198E+02
   -.112E+02 -.502E+01 0.153E+03   0.163E+02 0.579E+01 -.178E+03   -.416E+01 -.611E+00 0.198E+02
   -.111E+02 -.969E+01 0.155E+03   0.163E+02 0.104E+02 -.180E+03   -.420E+01 -.537E+00 0.200E+02
   -.257E+02 -.214E+02 0.157E+03   0.303E+02 0.221E+02 -.181E+03   -.377E+01 -.572E+00 0.200E+02
   -.955E+01 -.101E+02 0.150E+03   0.141E+02 0.110E+02 -.174E+03   -.370E+01 -.666E+00 0.198E+02
   -.101E+02 -.823E+01 0.152E+03   0.150E+02 0.903E+01 -.177E+03   -.397E+01 -.639E+00 0.196E+02
   -.120E+02 -.103E+02 0.152E+03   0.171E+02 0.109E+02 -.176E+03   -.414E+01 -.547E+00 0.197E+02
   -.110E+03 0.422E+02 -.438E+01   0.130E+03 -.486E+02 0.793E+01   -.162E+02 0.526E+01 -.286E+01
   -.111E+03 0.421E+02 -.757E+01   0.131E+03 -.484E+02 0.111E+02   -.162E+02 0.512E+01 -.284E+01
   -.674E+02 0.128E+03 0.486E+02   0.888E+02 -.135E+03 -.453E+02   -.175E+02 0.526E+01 -.267E+01
   -.114E+03 0.460E+02 -.457E+01   0.134E+03 -.527E+02 0.812E+01   -.162E+02 0.547E+01 -.287E+01
   -.113E+03 0.434E+02 -.271E+01   0.133E+03 -.497E+02 0.602E+01   -.162E+02 0.516E+01 -.268E+01
   -.112E+03 0.456E+02 -.666E+01   0.132E+03 -.521E+02 0.102E+02   -.162E+02 0.526E+01 -.284E+01
   -.113E+03 0.479E+02 -.284E+01   0.134E+03 -.546E+02 0.623E+01   -.166E+02 0.556E+01 -.274E+01
   -.110E+03 0.447E+02 -.500E+01   0.130E+03 -.512E+02 0.847E+01   -.162E+02 0.531E+01 -.281E+01
   0.120E+03 -.496E+02 0.193E+02   -.140E+03 0.557E+02 -.226E+02   0.164E+02 -.501E+01 0.267E+01
   0.113E+03 -.373E+02 0.277E+01   -.133E+03 0.434E+02 -.591E+01   0.163E+02 -.498E+01 0.253E+01
   0.112E+03 -.427E+02 0.425E+01   -.132E+03 0.492E+02 -.757E+01   0.163E+02 -.529E+01 0.268E+01
   0.111E+03 -.457E+02 0.464E+01   -.131E+03 0.520E+02 -.821E+01   0.162E+02 -.516E+01 0.289E+01
   0.110E+03 -.470E+02 0.764E+01   -.130E+03 0.534E+02 -.112E+02   0.162E+02 -.523E+01 0.286E+01
   0.109E+03 -.422E+02 -.122E+00   -.129E+03 0.488E+02 -.371E+01   0.161E+02 -.543E+01 0.309E+01
   0.112E+03 -.432E+02 0.381E+01   -.132E+03 0.495E+02 -.712E+01   0.163E+02 -.520E+01 0.268E+01
   0.111E+03 -.488E+02 0.423E+01   -.131E+03 0.552E+02 -.785E+01   0.162E+02 -.529E+01 0.293E+01
   -.714E+02 -.580E+02 0.764E+02   0.851E+02 0.646E+02 -.898E+02   -.112E+02 -.539E+01 0.109E+02
   -.752E+02 -.490E+02 0.742E+02   0.889E+02 0.554E+02 -.877E+02   -.111E+02 -.521E+01 0.109E+02
   -.755E+02 -.341E+02 0.761E+02   0.893E+02 0.411E+02 -.896E+02   -.112E+02 -.567E+01 0.110E+02
   -.778E+02 -.476E+02 0.830E+02   0.914E+02 0.541E+02 -.966E+02   -.110E+02 -.528E+01 0.110E+02
   -.777E+02 -.545E+02 0.757E+02   0.909E+02 0.612E+02 -.889E+02   -.108E+02 -.542E+01 0.107E+02
   -.760E+02 -.468E+02 0.769E+02   0.896E+02 0.533E+02 -.905E+02   -.111E+02 -.527E+01 0.111E+02
   -.735E+02 -.451E+02 0.757E+02   0.871E+02 0.517E+02 -.889E+02   -.110E+02 -.538E+01 0.107E+02
   -.744E+02 -.495E+02 0.786E+02   0.880E+02 0.562E+02 -.921E+02   -.110E+02 -.549E+01 0.109E+02
   0.782E+02 0.447E+02 -.761E+02   -.920E+02 -.511E+02 0.896E+02   0.112E+02 0.517E+01 -.110E+02
   0.882E+02 0.458E+02 -.768E+02   -.101E+03 -.523E+02 0.890E+02   0.106E+02 0.531E+01 -.988E+01
   0.754E+02 0.524E+02 -.764E+02   -.892E+02 -.589E+02 0.899E+02   0.112E+02 0.531E+01 -.109E+02
   0.750E+02 0.511E+02 -.764E+02   -.886E+02 -.580E+02 0.899E+02   0.111E+02 0.558E+01 -.110E+02
   0.750E+02 0.463E+02 -.775E+02   -.886E+02 -.529E+02 0.909E+02   0.111E+02 0.540E+01 -.109E+02
   0.610E+02 0.458E+02 -.821E+02   -.751E+02 -.524E+02 0.952E+02   0.114E+02 0.532E+01 -.106E+02
   0.759E+02 0.500E+02 -.772E+02   -.896E+02 -.565E+02 0.907E+02   0.112E+02 0.526E+01 -.109E+02
   0.764E+02 0.485E+02 -.773E+02   -.900E+02 -.552E+02 0.908E+02   0.111E+02 0.547E+01 -.110E+02
   -.332E+02 -.350E+02 -.205E+02   0.330E+02 0.336E+02 0.196E+02   0.339E+00 0.141E+01 0.102E+01
 -----------------------------------------------------------------------------------------------
   0.328E+00 -.260E+01 0.159E+01   0.242E-12 -.213E-12 0.853E-12   -.128E+00 0.224E+01 -.132E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59316      2.64906      4.98548         0.003252     -0.007472      0.003049
      1.59697     -1.02863     11.89407        -0.003661     -0.012892      0.002634
      1.81063     10.17981      4.99968        -0.009676     -0.019481      0.008384
     -0.18625      6.48651     11.88110        -0.002131     -0.011281      0.004032
     10.91788      2.62718      5.00128        -0.004459     -0.009197      0.003689
      8.93187     -1.02524     11.87371        -0.003366     -0.009191      0.006296
      9.10278     10.12482      5.01246         0.000225     -0.003600      0.003295
      7.12612      6.49543     11.85746        -0.005539     -0.008761      0.004913
     -0.05568      1.24872      1.87025         0.002321      0.011561     -0.007627
     -2.02381     -2.42102      8.76827        -0.000149      0.008103     -0.006321
     -1.86159      8.74778      1.87312         0.000662      0.011228     -0.004176
     -3.83308      5.11222      8.75712         0.004147      0.008840     -0.005986
      7.27814      1.22997      1.89751         0.002860      0.008818     -0.006221
      5.30803     -2.38332      8.72327         0.001489      0.012303     -0.000556
      5.47664      8.76289      1.87239         0.004423      0.009416     -0.004596
      3.48015      5.10578      8.76344         0.004683      0.008991     -0.004919
      1.86138     -5.26644     12.34445         0.003796     -0.006147      0.001717
      2.04095      5.95133      5.45920        -0.000028      0.005487     -0.004679
      0.05654      2.29919     12.32729         0.021306     -0.001424      0.001494
     11.19362     -1.59328      5.44908        -0.010375     -0.001351      0.011093
      9.17994     -5.23615     12.33252         0.005656     -0.012735      0.003547
      9.36776      5.94233      5.45385         0.001764     -0.003595      0.015377
      7.37990      2.28023     12.33445         0.014028     -0.019773      0.015100
     -0.30242      5.45437      1.42146        -0.017672      0.004661      0.008072
     -2.28175      1.81601      8.30600         0.012334     -0.012206      0.002727
     -2.12387     12.95589      1.39594         0.003147     -0.002161      0.025434
     -4.09976      9.29584      8.30742         0.000146      0.002616     -0.000501
      7.01673      5.44657      1.43218        -0.014993     -0.006018     -0.001126
      5.03960      1.78618      8.30770         0.009235     -0.004954     -0.004329
      5.22588     12.95679      1.42040         0.011074     -0.000473     -0.003957
      3.22604      9.34031      8.30063         0.012661      0.003121      0.007902
      3.82926      5.39000      1.16482        -0.016672     -0.004228     -0.019721
      1.84434      1.74435      8.05451        -0.009952     -0.013842     -0.023732
      2.03057     12.89224      1.15303        -0.012595      0.031665     -0.002482
      0.02966      9.29225      8.04318        -0.007678      0.012358      0.012476
     11.15561      5.38392      1.16868         0.020266      0.005888      0.008401
      9.19119      1.73844      8.06360        -0.002577     -0.008048     -0.008461
      9.34696     12.90671      1.15440         0.033836      0.029088      0.032852
      7.36469      9.23703      8.06094         0.003200      0.020154      0.005552
     -0.28532     -1.50093      5.71456         0.025867     -0.029347     -0.035921
     -2.27913     -5.16674     12.57194        -0.023311      0.001881      0.018533
     -2.09248      6.01479      5.70782        -0.001867     -0.023292      0.014659
     -4.08107      2.33988     12.58427         0.003686     -0.041330      0.007698
      7.11406     -1.51566      5.72114         0.024099     -0.006972     -0.009376
      5.04685     -5.17914     12.59724         0.013080     -0.022682     -0.001940
      5.22829      5.99635      5.72028         0.013632     -0.014191      0.010506
      3.24732      2.35116     12.58404        -0.057737      0.009002      0.009849
      3.77344      2.41171      1.04842        -0.034270     -0.015328      0.006652
      1.75524     -1.26086      8.01883         0.015059     -0.023492     -0.030017
      1.97354      9.92074      1.05839         0.014826     -0.003233     -0.020488
     -0.01108      6.30078      7.94313        -0.012021     -0.013071     -0.007587
     11.10721      2.39910      1.06821         0.003922      0.001157     -0.008895
      9.18975     -1.24716      7.95973         0.005168      0.000330      0.014528
      9.30044      9.92227      1.06050         0.005771      0.018263      0.029474
      7.32047      6.25873      7.94751        -0.005402      0.004649     -0.007362
     -0.23882      1.48155      5.81840         0.010651      0.014785      0.019151
     -2.22473     -2.18453     12.68665         0.014751     -0.012815     -0.008677
     -2.05047      8.99717      5.81241        -0.008581      0.010166      0.008008
     -4.02866      5.31449     12.68307         0.001042     -0.000595      0.004089
      7.09613      1.46058      5.82769         0.018556      0.025630      0.019719
      5.09472     -2.19362     12.70063         0.014445     -0.020590      0.005389
      5.27884      8.98306      5.82052         0.010349      0.001865     -0.008239
      3.29124      5.33421     12.68026         0.010125     -0.018012      0.001873
      3.63129     -0.21068      2.67422         0.006092      0.027111     -0.012371
      1.61417     -3.86656      9.63928         0.001173      0.002839     -0.001343
      1.83896      7.31387      2.72697        -0.027853      0.008881     -0.007663
     -0.13939      3.68393      9.60424         0.007300      0.001453      0.009445
     10.96304     -0.21305      2.72722         0.006175      0.004167      0.005373
      8.99087     -3.85930      9.61498         0.014851      0.018027      0.003033
      9.16136      7.31006      2.72811         0.020593      0.028637     -0.002592
      7.18064      3.64634      9.61476         0.005164      0.013744     -0.011626
     -0.09872      4.09106      4.15066        -0.017097     -0.025653     -0.010859
     -2.08199      0.42826     11.02467        -0.002648     -0.000602      0.009203
     -1.94392     11.59628      4.12165        -0.046302     -0.033652      0.042941
     -3.88738      7.92843     11.02812        -0.016423      0.004332     -0.007237
      7.22211      4.07583      4.15876         0.004976     -0.018788      0.018189
      5.23677      0.41721     11.03563         0.013581     -0.018776     -0.020097
      5.47314     11.58420      4.14096         0.024270     -0.005948      0.007241
      3.43677      7.94601     11.02051         0.003135      0.029440      0.018221
     -1.79724     -1.95706      5.83686        -0.018010      0.013446      0.020652
     -3.80024     -5.61054     12.70530         0.002929      0.007487     -0.006581
     -3.61446      5.57280      5.83726        -0.007861      0.013015     -0.000697
     -5.60322      1.90153     12.71722        -0.019219      0.013613     -0.006514
      5.61151     -1.98515      5.90068        -0.052713      0.021345      0.002247
      3.52923     -5.63538     12.73186        -0.020383      0.011785     -0.007868
      3.70441      5.56246      5.85218        -0.021771      0.005075     -0.006799
      1.72269      1.91805     12.71567        -0.019311      0.018622     -0.008959
      5.35158      5.82863      1.04004         0.033374      0.005610      0.001364
      3.37286      2.15918      7.92166        -0.009192     -0.000024     -0.001266
      3.55605     13.32097      1.03831        -0.005982     -0.003702     -0.010542
      1.55630      9.72319      7.92530         0.010872     -0.004259     -0.002545
     12.67827      5.82510      1.03829         0.013358     -0.006149      0.004142
     10.70498      2.20362      7.92343        -0.004726      0.000843     -0.002823
     10.86819     13.34715      1.00956        -0.028842     -0.000006     -0.005113
      8.88678      9.66982      7.91813         0.012040     -0.009265      0.004465
      3.87798      1.35118      2.26296         0.004035      0.010225     -0.011571
      1.78873     -2.28078      9.27050        -0.000302      0.001647      0.004102
      2.10268      8.86915      2.28208         0.004025      0.000742     -0.011413
      0.11260      5.24661      9.16973         0.005510     -0.012017     -0.014221
     11.22277      1.34796      2.29571         0.004125      0.002136     -0.006769
      9.29072     -2.30503      9.18219        -0.001113     -0.012851     -0.006013
      9.41601      8.86908      2.28666         0.003779      0.006206     -0.025565
      7.44855      5.20048      9.16627         0.001678      0.004191     -0.007563
     -0.35938      2.53389      4.59422        -0.002883      0.000540      0.001349
     -2.33683     -1.13167     11.46126        -0.000729      0.003536      0.004142
     -2.19433     10.04482      4.58341        -0.014091     -0.004540     -0.006881
     -4.16132      6.37341     11.46640        -0.005942     -0.001769      0.005063
      6.97245      2.51848      4.60726        -0.000595      0.020829     -0.011833
      4.97333     -1.13934     11.47820        -0.004109      0.026635     -0.005896
      5.18551     10.03260      4.58846        -0.010747     -0.013791      0.031653
      3.17417      6.38530     11.45225        -0.006595     -0.027048      0.016333
      5.03131      2.31655      0.09996         0.008717     -0.000034     -0.019903
      3.06467     -1.43379      7.14786         0.035390      0.006320     -0.027690
      3.22166      9.85743      0.08934        -0.009264     -0.011018      0.004486
      1.23844      6.22188      6.97719         0.004216     -0.011211     -0.017181
     12.35782      2.31594      0.10277        -0.009893      0.000072      0.009604
     10.43407     -1.33771      6.99030        -0.001281      0.010353      0.005428
     10.55164      9.83821      0.09799        -0.008356      0.003120      0.017530
      8.56704      6.19434      6.97684         0.002692     -0.004614     -0.013851
     -1.48912      1.55678      6.78202         0.005093      0.000492      0.002000
     -3.47163     -2.10247     13.65640         0.003783     -0.001227     -0.003349
     -3.29639      9.06230      6.78411         0.016663      0.002739     -0.001019
     -5.27954      5.37964     13.64714         0.014405      0.009986     -0.005011
      5.83918      1.52501      6.78576         0.008440     -0.004802      0.006401
      3.84954     -2.11400     13.67152         0.010031      0.003939     -0.003181
      4.02027      9.07645      6.77438         0.003584      0.004978     -0.007012
      2.04036      5.41134     13.64512         0.030015      0.002395     -0.008443
      4.85141     -1.08485      2.06790         0.003304     -0.015697     -0.008862
      2.84476     -4.69655      8.97217        -0.015309     -0.007942      0.000579
      3.04907      6.42892      2.10238         0.000206     -0.005947     -0.005020
      1.08055      2.80645      8.98286        -0.006934      0.006001      0.000678
     12.17968     -1.08845      2.10076        -0.011682     -0.003122     -0.005694
     10.19936     -4.76066      9.00968        -0.013286     -0.005079      0.000218
     10.37640      6.42809      2.10462        -0.018228      0.000535      0.004486
      8.39927      2.75775      9.01275        -0.002948     -0.001995      0.004608
     -1.31405      4.97447      4.76753         0.003046      0.017997      0.010215
     -3.30465      1.29511     11.64976         0.000729      0.010272      0.008238
      0.48301     -2.53266      4.76024         0.007403      0.007953     -0.025974
     -5.09681      8.82613     11.64079         0.026669     -0.019130     -0.012408
      6.00292      4.95217      4.78105         0.007076      0.010935     -0.001338
      4.02255      1.30330     11.65209         0.018497     -0.001910     -0.010573
      4.28947     12.49939      4.76173        -0.036952      0.015957      0.027180
      2.22602      8.82283     11.65417        -0.002612      0.010607      0.000932
      3.74764     -0.23188      4.26774         0.038266     -0.016271      0.005161
      1.73089     -3.94932     11.22324         0.006097     -0.014552      0.020162
      1.93304      7.26505      4.31812         0.005263     -0.022043      0.013092
     -0.05190      3.62291     11.19615         0.006741     -0.015156      0.004633
     11.05108     -0.27346      4.31916         0.003369     -0.001613     -0.014465
      9.06020     -3.91159     11.20776        -0.002994     -0.001576     -0.005295
      9.25485      7.26187      4.32023        -0.003142     -0.014572     -0.006211
      7.25844      3.60195     11.20651         0.006980      0.007546      0.008204
     -0.18444      4.13716      2.55817         0.000381      0.010871      0.002423
     -2.16794      0.49182      9.43384         0.001288      0.005662     -0.005607
     -2.03851     11.63842      2.53383        -0.001982      0.002923     -0.029669
     -3.97300      7.97324      9.43565        -0.003974      0.005877     -0.001190
      7.12585      4.12737      2.56738        -0.005015      0.004075     -0.004470
      5.15219      0.47032      9.44351         0.002747     -0.001530      0.023126
      5.37405     11.63452      2.54929        -0.017481      0.006175     -0.010757
      3.34365      8.01558      9.42999        -0.004611      0.003270     -0.001114
      3.67979      3.87920      1.72653        -0.003913     -0.006786     -0.006960
      1.66852      0.23903      8.62644         0.007282     -0.014054     -0.017220
      1.86768     11.39025      1.73270        -0.003707      0.018168      0.009723
     -0.12249      7.77764      8.60208         0.000276      0.005066      0.001364
     11.00908      3.87311      1.73469         0.003221      0.010680     -0.005814
      9.08633      0.22468      8.62879         0.001438      0.006207     -0.011020
      9.20166     11.39847      1.72224         0.006649     -0.035141     -0.015082
      7.21412      7.72671      8.62535        -0.001390      0.000395     -0.010620
     -0.13487      0.00906      5.15195        -0.000235     -0.013056      0.003465
     -2.13205     -3.65487     12.00988        -0.000938      0.004917      0.021097
     -1.94060      7.52512      5.14338         0.003585      0.007905      0.012407
     -3.92443      3.84523     12.01095        -0.016590     -0.002226     -0.002997
      7.22345     -0.00404      5.15020        -0.002685      0.004419      0.010153
      5.18690     -3.66807     12.03526         0.000152      0.006514      0.015109
      5.37755      7.50692      5.15894        -0.003039      0.012934      0.006317
      3.39892      3.86042     12.01473        -0.001955     -0.014256      0.013893
      1.30607      4.55132      4.73360         0.022850      0.020513      0.004754
     -0.67987      0.89928     11.60619        -0.001451     -0.003909     -0.003995
     -0.52326     12.04414      4.68670        -0.039390      0.042332     -0.017383
     -2.47911      8.37364     11.61576         0.005378      0.014370      0.007529
      8.62929      4.54369      4.73078         0.005015      0.014158     -0.001119
      6.64309      0.87971     11.61472        -0.009293     -0.008903     -0.011425
      6.88608     12.02828      4.72001        -0.003576      0.020693      0.002300
      4.84377      8.40248     11.60349        -0.006366      0.002088     -0.010148
      2.22457     -0.68295      2.11308        -0.016024     -0.017659      0.003457
      0.21724     -4.34729      9.05632         0.000335     -0.014320     -0.010410
      0.43010      6.85413      2.14996         0.014500     -0.009111      0.002435
     -1.54255      3.21586      9.02378         0.010069      0.004440      0.008383
      9.55836     -0.67661      2.14448         0.000881     -0.004682      0.001145
      7.58500     -4.30372      9.02050        -0.004670     -0.004993     -0.004425
      7.75336      6.84550      2.15604         0.005693     -0.005438      0.005161
      5.77713      3.18611      9.02875        -0.005457     -0.005126     -0.005365
      1.15934      1.77718      6.58276         0.009447     -0.008006      0.015337
     -0.82593     -1.88879     13.45127        -0.001701     -0.009538      0.013512
     -0.65363      9.31725      6.56933        -0.007454     -0.018894     -0.000662
     -2.62796      5.61346     13.44217         0.009518     -0.016560     -0.006962
      8.48809      1.76542      6.60101        -0.000305     -0.010482      0.016561
      6.49657     -1.89492     13.45886        -0.023139     -0.012542     -0.013367
      6.67100      9.27373      6.59541        -0.018907     -0.005452     -0.003622
      4.68481      5.63653     13.44764        -0.032368     -0.000923     -0.030305
      2.37618      2.11692      0.28423         0.011765      0.014171     -0.008391
      0.39741     -1.54060      7.18342        -0.007852      0.008164      0.013986
      0.57570      9.61902      0.29690         0.004640      0.002087     -0.007462
     -1.40564      5.98700      7.17841         0.005833      0.006601     -0.020091
      9.71020      2.09704      0.30618        -0.004270      0.009689     -0.009201
      7.80799     -1.53677      7.18283        -0.016168      0.009957     -0.001760
      7.90264      9.62660      0.29634         0.003716      0.004576     -0.002518
      5.92087      5.96024      7.18744        -0.002872      0.006759     -0.007633
      3.84316     -1.56525      5.48845         0.043894      0.008683      0.055561
 -----------------------------------------------------------------------------------
    total drift:                                0.057452      0.006730     -0.023560


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.83734574 eV

  energy  without entropy=    -2156.83734574  energy(sigma->0) =    -2156.83734574

 d Force = 0.1006479E-02[ 0.106E-03, 0.191E-02]  d Energy = 0.1028488E-02-0.220E-04
 d Force = 0.4648963E+00[ 0.468E+00, 0.462E+00]  d Ewald  = 0.4648999E+00-0.367E-05


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


    POTLOK:  cpu time      1.5795: real time      1.5847


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




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


    WAVPRE:  cpu time      0.0200: real time      0.0387
    FEWALD:  cpu time      0.0107: real time      0.0110
    ORTHCH:  cpu time      0.6696: real time      0.6727
    POTLOK:  cpu time      1.5792: real time      1.5844
    EDDIAG:  cpu time    101.9579: real time    102.4597
    CHARGE:  cpu time      3.2626: real time      3.2752
 writing wavefunctions
     LOOP+:  cpu time   4569.4604: real time   4604.7659


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




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


    POTLOK:  cpu time      0.0558: real time      0.0561
    SETDIJ:  cpu time      1.5198: real time      1.5266
    TRIAL :  cpu time     84.2905: real time     84.7235
    CORREC:  cpu time     84.3659: real time     84.7556
    CHARGE:  cpu time      0.2228: real time      0.2238
    --------------------------------------------
      LOOP:  cpu time    170.4694: real time    171.3004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3041547E-01  (-0.2586347E-01)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4689339 magnetization       2.2132274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.55494320
  -Hartree energ DENC   =    -27381.11033418
  -exchange      EXHF   =      4798.95732096
  -V(xc)+E(xc)   XCENC  =      1949.61225849
  PAW double counting   =    316749.72108445  -315919.09094925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.72525680
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.80692938 eV

  energy without entropy =    -2156.80692938  energy(sigma->0) =    -2156.80692938
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0525: real time      0.0528
    SETDIJ:  cpu time      1.5213: real time      1.5271
    TRIAL :  cpu time     84.3064: real time     84.7349
    CORREC:  cpu time     84.2354: real time     84.6670
    CHARGE:  cpu time      0.2239: real time      0.2251
    --------------------------------------------
      LOOP:  cpu time    170.3407: real time    171.2189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2586343E-01  (-0.4646051E-02)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4698663 magnetization       2.2131476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.55494320
  -Hartree energ DENC   =    -27381.56268859
  -exchange      EXHF   =      4798.95802042
  -V(xc)+E(xc)   XCENC  =      1949.61284990
  PAW double counting   =    316754.01872482  -315923.37475402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.31389230
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83279281 eV

  energy without entropy =    -2156.83279281  energy(sigma->0) =    -2156.83279281
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0526: real time      0.0531
    SETDIJ:  cpu time      1.5223: real time      1.5284
    TRIAL :  cpu time     84.2565: real time     84.6859
    CORREC:  cpu time     84.3477: real time     84.7674
    CHARGE:  cpu time      0.2231: real time      0.2242
    --------------------------------------------
      LOOP:  cpu time    170.4034: real time    171.2821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4646041E-02  (-0.6721296E-03)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4696272 magnetization       2.2130353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.55494320
  -Hartree energ DENC   =    -27381.46460720
  -exchange      EXHF   =      4798.95823107
  -V(xc)+E(xc)   XCENC  =      1949.61266018
  PAW double counting   =    316755.20262854  -315924.57139585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.40390255
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83743885 eV

  energy without entropy =    -2156.83743885  energy(sigma->0) =    -2156.83743885
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0517: real time      0.0521
    SETDIJ:  cpu time      1.5209: real time      1.5266
    TRIAL :  cpu time     87.0815: real time     89.9980
    CORREC:  cpu time     84.2063: real time     84.6179
    CHARGE:  cpu time      0.2222: real time      0.2232
    --------------------------------------------
      LOOP:  cpu time    173.0838: real time    176.4409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6721295E-03  (-0.1334243E-03)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4698059 magnetization       2.2131506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.55494320
  -Hartree energ DENC   =    -27381.41978528
  -exchange      EXHF   =      4798.95996365
  -V(xc)+E(xc)   XCENC  =      1949.61297402
  PAW double counting   =    316753.92843803  -315923.28990469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.45874367
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83811098 eV

  energy without entropy =    -2156.83811098  energy(sigma->0) =    -2156.83811098
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0561: real time      0.0564
    SETDIJ:  cpu time      1.5217: real time      1.5275
    TRIAL :  cpu time     84.0990: real time     84.4990
    CORREC:  cpu time     84.0433: real time     84.4481
    CHARGE:  cpu time      0.2232: real time      0.2242
    --------------------------------------------
      LOOP:  cpu time    169.9444: real time    170.7684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1334241E-03  (-0.3433784E-04)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4697458 magnetization       2.2131503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.55494320
  -Hartree energ DENC   =    -27381.43914003
  -exchange      EXHF   =      4798.96139913
  -V(xc)+E(xc)   XCENC  =      1949.61357577
  PAW double counting   =    316752.18951723  -315921.55534413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.43719933
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83824440 eV

  energy without entropy =    -2156.83824440  energy(sigma->0) =    -2156.83824440
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0548: real time      0.0551
    SETDIJ:  cpu time      1.5208: real time      1.5267
    TRIAL :  cpu time     85.2765: real time     85.7095
    CORREC:  cpu time     84.1062: real time     84.5181
    CHARGE:  cpu time      0.2124: real time      0.2134
    --------------------------------------------
      LOOP:  cpu time    171.1717: real time    172.0356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3433784E-04  (-0.1137481E-04)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4697408 magnetization       2.2131380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.55494320
  -Hartree energ DENC   =    -27381.43869852
  -exchange      EXHF   =      4798.96178515
  -V(xc)+E(xc)   XCENC  =      1949.61353857
  PAW double counting   =    316751.28450563  -315920.64934969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.43900685
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83827874 eV

  energy without entropy =    -2156.83827874  energy(sigma->0) =    -2156.83827874
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0536: real time      0.0539
    SETDIJ:  cpu time      1.5190: real time      1.5253
    TRIAL :  cpu time     84.5033: real time     84.9124
    CORREC:  cpu time     84.1501: real time     84.5853
    CHARGE:  cpu time      0.2241: real time      0.2255
    --------------------------------------------
      LOOP:  cpu time    170.4619: real time    171.3264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1137478E-04  (-0.5011550E-05)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4697619 magnetization       2.2131337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.55494320
  -Hartree energ DENC   =    -27381.43735252
  -exchange      EXHF   =      4798.96195234
  -V(xc)+E(xc)   XCENC  =      1949.61351784
  PAW double counting   =    316751.29664676  -315920.66158644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.44041505
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83829012 eV

  energy without entropy =    -2156.83829012  energy(sigma->0) =    -2156.83829012
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0547
    SETDIJ:  cpu time      1.5238: real time      1.5288
    TRIAL :  cpu time     84.0801: real time     84.4470
    CORREC:  cpu time     84.1720: real time     84.5580
    CHARGE:  cpu time      0.2245: real time      0.2254
    --------------------------------------------
      LOOP:  cpu time    170.0664: real time    170.8285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5011671E-05  (-0.2397463E-05)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4697545 magnetization       2.2131228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.55494320
  -Hartree energ DENC   =    -27381.43649109
  -exchange      EXHF   =      4798.96203377
  -V(xc)+E(xc)   XCENC  =      1949.61351156
  PAW double counting   =    316751.53292562  -315920.89849859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.44072336
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83829513 eV

  energy without entropy =    -2156.83829513  energy(sigma->0) =    -2156.83829513
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0528: real time      0.0531
    SETDIJ:  cpu time      1.5306: real time      1.5364
    TRIAL :  cpu time     83.8986: real time     84.2925
    CORREC:  cpu time     84.1756: real time     84.5925
    CHARGE:  cpu time      0.2226: real time      0.2235
    --------------------------------------------
      LOOP:  cpu time    169.8905: real time    170.7112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2396921E-05  (-0.1166548E-05)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4697695 magnetization       2.2131190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.55494320
  -Hartree energ DENC   =    -27381.43552597
  -exchange      EXHF   =      4798.96222988
  -V(xc)+E(xc)   XCENC  =      1949.61354602
  PAW double counting   =    316751.58246340  -315920.94771521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.44224261
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83829752 eV

  energy without entropy =    -2156.83829752  energy(sigma->0) =    -2156.83829752
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0527: real time      0.0530
    SETDIJ:  cpu time      1.5298: real time      1.5355
    TRIAL :  cpu time     84.1815: real time     84.5827
    CORREC:  cpu time     83.9809: real time     84.3926
    CHARGE:  cpu time      0.2238: real time      0.2248
    --------------------------------------------
      LOOP:  cpu time    169.9793: real time    170.8014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1166366E-05  (-0.5975671E-06)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4697830 magnetization       2.2131150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.55494320
  -Hartree energ DENC   =    -27381.43600422
  -exchange      EXHF   =      4798.96236451
  -V(xc)+E(xc)   XCENC  =      1949.61358790
  PAW double counting   =    316751.48213388  -315920.84750320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.44182452
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83829869 eV

  energy without entropy =    -2156.83829869  energy(sigma->0) =    -2156.83829869
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0568
    SETDIJ:  cpu time      1.5231: real time      1.5287
    TRIAL :  cpu time     84.0688: real time     84.4469
    CORREC:  cpu time     84.0270: real time     84.4553
    EDDIAG:  cpu time     82.1018: real time     82.5100
    CHARGE:  cpu time      0.2474: real time      0.2484
    --------------------------------------------
      LOOP:  cpu time    252.0255: real time    253.2658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5975544E-06  (-0.3907589E-06)
 number of electron    1125.0000052 magnetization       2.9999998
 augmentation part      144.4697744 magnetization       2.2131046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42090.55494320
  -Hartree energ DENC   =    -27381.43631162
  -exchange      EXHF   =      4798.96226412
  -V(xc)+E(xc)   XCENC  =      1949.61357975
  PAW double counting   =    316751.44005424  -315920.80565731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.44125878
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83829929 eV

  energy without entropy =    -2156.83829929  energy(sigma->0) =    -2156.83829929
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9058


 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  -6.4462       2  -6.3475       3  -6.4078       4  -6.3647       5  -6.4125
       6  -6.3798       7  -6.3600       8  -6.3906       9  -6.4180      10  -6.3663
      11  -6.3959      12  -6.3674      13  -6.4125      14  -6.2087      15  -6.3936
      16  -6.4119      17 -69.3502      18 -69.4088      19 -69.4032      20 -69.3651
      21 -69.3969      22 -69.4066      23 -69.3821      24 -69.4167      25 -69.3900
      26 -69.4080      27 -69.3788      28 -69.4008      29 -69.3950      30 -69.4214
      31 -69.4203      32 -84.0334      33 -84.0542      34 -84.0363      35 -84.0439
      36 -84.0318      37 -84.0190      38 -84.0160      39 -84.0092      40 -84.0113
      41 -84.0320      42 -84.0288      43 -84.0155      44 -83.8764      45 -84.0164
      46 -84.0343      47 -84.0196      48 -83.9968      49 -83.9681      50 -84.0182
      51 -84.0304      52 -84.0248      53 -83.9614      54 -84.0111      55 -84.0218
      56 -84.0237      57 -84.0302      58 -84.0380      59 -84.0171      60 -84.0106
      61 -84.0013      62 -84.0294      63 -84.0195      64 -83.6990      65 -83.6357
      66 -83.6814      67 -83.6996      68 -83.6861      69 -83.6737      70 -83.6890
      71 -83.6722      72 -83.6860      73 -83.6659      74 -83.7238      75 -83.6899
      76 -83.6892      77 -83.6654      78 -83.6771      79 -83.6760      80 -64.7151
      81 -64.7542      82 -64.7524      83 -64.7494      84 -64.6280      85 -64.7571
      86 -64.7678      87 -64.7403      88 -64.7618      89 -64.7662      90 -64.7714
      91 -64.7461      92 -64.7580      93 -64.7526      94 -64.7584      95 -64.7396
      96 -65.5796      97 -65.5367      98 -65.5718      99 -65.5798     100 -65.5706
     101 -65.5585     102 -65.5616     103 -65.5724     104 -65.5745     105 -65.5623
     106 -65.6136     107 -65.5705     108 -65.5669     109 -65.5440     110 -65.5779
     111 -65.5759     112 -64.6411     113 -64.6919     114 -64.6451     115 -64.6397
     116 -64.6544     117 -64.6257     118 -64.6323     119 -64.6492     120 -64.6476
     121 -64.6559     122 -64.6509     123 -64.6534     124 -64.6417     125 -64.6271
     126 -64.6478     127 -64.6463     128 -65.4867     129 -65.4364     130 -65.4561
     131 -65.4657     132 -65.4436     133 -65.4328     134 -65.4522     135 -65.4395
     136 -65.4480     137 -65.4343     138 -65.4840     139 -65.4568     140 -65.4584
     141 -65.4396     142 -65.4228     143 -65.4300     144 -64.7231     145 -64.3743
     146 -64.4156     147 -64.4275     148 -64.4241     149 -64.4064     150 -64.4243
     151 -64.4119     152 -64.4243     153 -64.4074     154 -64.4747     155 -64.4201
     156 -64.4227     157 -64.3994     158 -64.4359     159 -64.4131     160 -65.4587
     161 -65.4772     162 -65.4531     163 -65.4328     164 -65.4434     165 -65.4356
     166 -65.4283     167 -65.4410     168 -65.4625     169 -65.4420     170 -65.4454
     171 -65.4360     172 -65.4138     173 -65.4179     174 -65.4472     175 -65.4387
     176 -64.4040     177 -64.3860     178 -64.7352     179 -64.4046     180 -64.4013
     181 -64.3820     182 -64.4035     183 -64.3899     184 -64.4628     185 -64.3756
     186 -64.3970     187 -64.4010     188 -64.4015     189 -64.3841     190 -64.3982
     191 -64.3912     192 -65.5363     193 -65.5329     194 -65.5159     195 -65.5313
     196 -65.5195     197 -65.5101     198 -65.5229     199 -65.5188     200 -65.5266
     201 -65.5585     202 -65.5248     203 -65.5137     204 -65.5171     205 -65.4521
     206 -65.5157     207 -65.5271     208 -41.6980



 E-fermi :  -0.8796     XC(G=0):  -6.7128     alpha+bet : -9.1957

 Fermi energy:        -1.5360331025

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7881      1.00000
      2     -23.7625      1.00000
      3     -23.7505      1.00000
      4     -23.7472      1.00000
      5     -23.6363      1.00000
      6     -23.6244      1.00000
      7     -23.6108      1.00000
      8     -23.6089      1.00000
      9     -23.3721      1.00000
     10     -23.3410      1.00000
     11     -23.3350      1.00000
     12     -23.3150      1.00000
     13     -23.3051      1.00000
     14     -23.2857      1.00000
     15     -23.2702      1.00000
     16     -23.2516      1.00000
     17     -23.0711      1.00000
     18     -23.0443      1.00000
     19     -23.0331      1.00000
     20     -23.0181      1.00000
     21     -23.0144      1.00000
     22     -23.0102      1.00000
     23     -22.9960      1.00000
     24     -22.9932      1.00000
     25     -22.9918      1.00000
     26     -22.9794      1.00000
     27     -22.9597      1.00000
     28     -22.9569      1.00000
     29     -22.6260      1.00000
     30     -22.5905      1.00000
     31     -22.5759      1.00000
     32     -22.5522      1.00000
     33     -22.4571      1.00000
     34     -22.3879      1.00000
     35     -22.3730      1.00000
     36     -22.3561      1.00000
     37     -22.3484      1.00000
     38     -22.3270      1.00000
     39     -22.3146      1.00000
     40     -22.3096      1.00000
     41     -22.2979      1.00000
     42     -22.2966      1.00000
     43     -22.2769      1.00000
     44     -22.2669      1.00000
     45     -21.8541      1.00000
     46     -21.8497      1.00000
     47     -21.8315      1.00000
     48     -21.8268      1.00000
     49     -21.8240      1.00000
     50     -21.8233      1.00000
     51     -21.8220      1.00000
     52     -21.8176      1.00000
     53     -21.8139      1.00000
     54     -21.8125      1.00000
     55     -21.8091      1.00000
     56     -21.8087      1.00000
     57     -21.8024      1.00000
     58     -21.7993      1.00000
     59     -21.7974      1.00000
     60     -21.7950      1.00000
     61     -21.7943      1.00000
     62     -21.7917      1.00000
     63     -21.7812      1.00000
     64     -21.7779      1.00000
     65     -21.7374      1.00000
     66     -21.5463      1.00000
     67     -21.5037      1.00000
     68     -21.4888      1.00000
     69     -21.4861      1.00000
     70     -21.4675      1.00000
     71     -21.4131      1.00000
     72     -21.4022      1.00000
     73     -21.3907      1.00000
     74     -21.3714      1.00000
     75     -21.3707      1.00000
     76     -21.3576      1.00000
     77     -21.3537      1.00000
     78     -21.3522      1.00000
     79     -21.3445      1.00000
     80     -21.2640      1.00000
     81     -21.2345      1.00000
     82     -21.1768      1.00000
     83     -21.1363      1.00000
     84     -21.1177      1.00000
     85     -21.1002      1.00000
     86     -21.0954      1.00000
     87     -21.0780      1.00000
     88     -21.0614      1.00000
     89     -21.0565      1.00000
     90     -21.0413      1.00000
     91     -21.0337      1.00000
     92     -21.0207      1.00000
     93     -21.0039      1.00000
     94     -20.9958      1.00000
     95     -20.9887      1.00000
     96     -20.9842      1.00000
     97     -20.9807      1.00000
     98     -20.9748      1.00000
     99     -20.9609      1.00000
    100     -20.9503      1.00000
    101     -20.9497      1.00000
    102     -20.9442      1.00000
    103     -20.9365      1.00000
    104     -20.9330      1.00000
    105     -20.9296      1.00000
    106     -20.9267      1.00000
    107     -20.9202      1.00000
    108     -20.9181      1.00000
    109     -20.8984      1.00000
    110     -20.8943      1.00000
    111     -20.8822      1.00000
    112     -20.8521      1.00000
    113     -20.7786      1.00000
    114     -20.7460      1.00000
    115     -20.7401      1.00000
    116     -20.7329      1.00000
    117     -20.7273      1.00000
    118     -20.7216      1.00000
    119     -20.7150      1.00000
    120     -20.7123      1.00000
    121     -20.6490      1.00000
    122     -20.5571      1.00000
    123     -20.5506      1.00000
    124     -20.5489      1.00000
    125     -20.5481      1.00000
    126     -20.5446      1.00000
    127     -20.5398      1.00000
    128     -20.5357      1.00000
    129     -13.7331      1.00000
    130     -13.7104      1.00000
    131     -13.7058      1.00000
    132     -13.7037      1.00000
    133     -13.7008      1.00000
    134     -13.6955      1.00000
    135     -13.6939      1.00000
    136     -13.6859      1.00000
    137     -13.6850      1.00000
    138     -13.6828      1.00000
    139     -13.6792      1.00000
    140     -13.6779      1.00000
    141     -13.6762      1.00000
    142     -13.6743      1.00000
    143     -13.6721      1.00000
    144     -13.6713      1.00000
    145     -13.6626      1.00000
    146     -13.6620      1.00000
    147     -13.6616      1.00000
    148     -13.6613      1.00000
    149     -13.6586      1.00000
    150     -13.6540      1.00000
    151     -13.6533      1.00000
    152     -13.6522      1.00000
    153     -13.6435      1.00000
    154     -13.6385      1.00000
    155     -13.6370      1.00000
    156     -13.6362      1.00000
    157     -13.6351      1.00000
    158     -13.6339      1.00000
    159     -13.6304      1.00000
    160     -13.6277      1.00000
    161     -13.6272      1.00000
    162     -13.6266      1.00000
    163     -13.6239      1.00000
    164     -13.6162      1.00000
    165     -13.6143      1.00000
    166     -13.6116      1.00000
    167     -13.6063      1.00000
    168     -13.5961      1.00000
    169     -13.5876      1.00000
    170     -13.5857      1.00000
    171     -13.5839      1.00000
    172     -13.5753      1.00000
    173     -13.5696      1.00000
    174     -13.5062      1.00000
    175     -13.4839      1.00000
    176     -13.4376      1.00000
    177     -11.7964      1.00000
    178     -11.6824      1.00000
    179     -11.6159      1.00000
    180     -11.5793      1.00000
    181     -11.1959      1.00000
    182     -11.1911      1.00000
    183     -11.0735      1.00000
    184     -11.0629      1.00000
    185     -11.0213      1.00000
    186     -10.9450      1.00000
    187     -10.9406      1.00000
    188     -10.8971      1.00000
    189     -10.8917      1.00000
    190     -10.8316      1.00000
    191     -10.7940      1.00000
    192     -10.7360      1.00000
    193     -10.3965      1.00000
    194     -10.3625      1.00000
    195     -10.3123      1.00000
    196     -10.2994      1.00000
    197     -10.2616      1.00000
    198     -10.2227      1.00000
    199     -10.1793      1.00000
    200     -10.1503      1.00000
    201     -10.0724      1.00000
    202     -10.0475      1.00000
    203     -10.0199      1.00000
    204     -10.0082      1.00000
    205      -9.4629      1.00000
    206      -9.2809      1.00000
    207      -9.1597      1.00000
    208      -9.1434      1.00000
    209      -9.1264      1.00000
    210      -9.1097      1.00000
    211      -9.0914      1.00000
    212      -9.0807      1.00000
    213      -9.0699      1.00000
    214      -9.0284      1.00000
    215      -9.0064      1.00000
    216      -8.9002      1.00000
    217      -8.8615      1.00000
    218      -8.7160      1.00000
    219      -8.6600      1.00000
    220      -8.6287      1.00000
    221      -8.5015      1.00000
    222      -8.4112      1.00000
    223      -8.3060      1.00000
    224      -8.2596      1.00000
    225      -8.2360      1.00000
    226      -8.2300      1.00000
    227      -8.2142      1.00000
    228      -8.2113      1.00000
    229      -8.1925      1.00000
    230      -8.1911      1.00000
    231      -8.1815      1.00000
    232      -8.1518      1.00000
    233      -8.1249      1.00000
    234      -8.1022      1.00000
    235      -8.0874      1.00000
    236      -8.0736      1.00000
    237      -8.0517      1.00000
    238      -8.0327      1.00000
    239      -8.0299      1.00000
    240      -8.0058      1.00000
    241      -7.9821      1.00000
    242      -7.9608      1.00000
    243      -7.9451      1.00000
    244      -7.9121      1.00000
    245      -7.8552      1.00000
    246      -7.8372      1.00000
    247      -7.8301      1.00000
    248      -7.7947      1.00000
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    250      -7.7619      1.00000
    251      -7.7564      1.00000
    252      -7.6988      1.00000
    253      -7.6827      1.00000
    254      -7.6643      1.00000
    255      -7.6557      1.00000
    256      -7.6314      1.00000
    257      -7.5811      1.00000
    258      -7.3024      1.00000
    259      -7.1313      1.00000
    260      -7.0389      1.00000
    261      -7.0278      1.00000
    262      -7.0218      1.00000
    263      -7.0092      1.00000
    264      -7.0041      1.00000
    265      -6.9878      1.00000
    266      -6.9783      1.00000
    267      -6.9706      1.00000
    268      -6.9674      1.00000
    269      -6.9502      1.00000
    270      -6.8873      1.00000
    271      -6.8797      1.00000
    272      -6.8396      1.00000
    273      -6.8349      1.00000
    274      -6.8265      1.00000
    275      -6.8161      1.00000
    276      -6.8133      1.00000
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    278      -6.7717      1.00000
    279      -6.7445      1.00000
    280      -6.6816      1.00000
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    282      -6.6624      1.00000
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    284      -6.6477      1.00000
    285      -6.6245      1.00000
    286      -6.6126      1.00000
    287      -6.5982      1.00000
    288      -6.5482      1.00000
    289      -6.5294      1.00000
    290      -6.5238      1.00000
    291      -6.5008      1.00000
    292      -6.4920      1.00000
    293      -6.4893      1.00000
    294      -6.4553      1.00000
    295      -6.4262      1.00000
    296      -6.4219      1.00000
    297      -6.3982      1.00000
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    300      -6.3451      1.00000
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    311      -5.9944      1.00000
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    315      -5.8003      1.00000
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    486      -3.1761      1.00000
    487      -3.1517      1.00000
    488      -3.1385      1.00000
    489      -3.1152      1.00000
    490      -3.0927      1.00000
    491      -3.0820      1.00000
    492      -3.0788      1.00000
    493      -3.0758      1.00000
    494      -3.0617      1.00000
    495      -3.0499      1.00000
    496      -3.0365      1.00000
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    500      -2.9827      1.00000
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    699      10.8513      0.00000
    700      10.8737      0.00000
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    720      11.2340      0.00000
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    728      11.4022      0.00000
    729      11.4132      0.00000
    730      11.4306      0.00000
    731      11.4842      0.00000
    732      11.4890      0.00000
    733      11.5048      0.00000
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    736      11.5616      0.00000
    737      11.5737      0.00000
    738      11.5800      0.00000
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    740      11.6093      0.00000
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    765      11.9503      0.00000
    766      11.9681      0.00000
    767      12.0001      0.00000
    768      12.0128      0.00000
 Fermi energy:        -0.8795848734

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7873      1.00000
      2     -23.7615      1.00000
      3     -23.7492      1.00000
      4     -23.7467      1.00000
      5     -23.6362      1.00000
      6     -23.6231      1.00000
      7     -23.6106      1.00000
      8     -23.6071      1.00000
      9     -23.3707      1.00000
     10     -23.3399      1.00000
     11     -23.3339      1.00000
     12     -23.3143      1.00000
     13     -23.3037      1.00000
     14     -23.2842      1.00000
     15     -23.2691      1.00000
     16     -23.2508      1.00000
     17     -23.0693      1.00000
     18     -23.0437      1.00000
     19     -23.0311      1.00000
     20     -23.0179      1.00000
     21     -23.0139      1.00000
     22     -23.0099      1.00000
     23     -22.9954      1.00000
     24     -22.9930      1.00000
     25     -22.9903      1.00000
     26     -22.9774      1.00000
     27     -22.9588      1.00000
     28     -22.9545      1.00000
     29     -22.6240      1.00000
     30     -22.5896      1.00000
     31     -22.5739      1.00000
     32     -22.5517      1.00000
     33     -22.4557      1.00000
     34     -22.3869      1.00000
     35     -22.3717      1.00000
     36     -22.3556      1.00000
     37     -22.3467      1.00000
     38     -22.3261      1.00000
     39     -22.3134      1.00000
     40     -22.3082      1.00000
     41     -22.2967      1.00000
     42     -22.2959      1.00000
     43     -22.2753      1.00000
     44     -22.2655      1.00000
     45     -21.8537      1.00000
     46     -21.8503      1.00000
     47     -21.8327      1.00000
     48     -21.8267      1.00000
     49     -21.8234      1.00000
     50     -21.8232      1.00000
     51     -21.8218      1.00000
     52     -21.8175      1.00000
     53     -21.8138      1.00000
     54     -21.8123      1.00000
     55     -21.8090      1.00000
     56     -21.8086      1.00000
     57     -21.8023      1.00000
     58     -21.7991      1.00000
     59     -21.7973      1.00000
     60     -21.7948      1.00000
     61     -21.7941      1.00000
     62     -21.7905      1.00000
     63     -21.7802      1.00000
     64     -21.7777      1.00000
     65     -21.7346      1.00000
     66     -21.5444      1.00000
     67     -21.5027      1.00000
     68     -21.4872      1.00000
     69     -21.4844      1.00000
     70     -21.4663      1.00000
     71     -21.4123      1.00000
     72     -21.4017      1.00000
     73     -21.3901      1.00000
     74     -21.3713      1.00000
     75     -21.3702      1.00000
     76     -21.3576      1.00000
     77     -21.3534      1.00000
     78     -21.3519      1.00000
     79     -21.3444      1.00000
     80     -21.2574      1.00000
     81     -21.2202      1.00000
     82     -21.1564      1.00000
     83     -21.1334      1.00000
     84     -21.1153      1.00000
     85     -21.0941      1.00000
     86     -21.0817      1.00000
     87     -21.0693      1.00000
     88     -21.0538      1.00000
     89     -21.0495      1.00000
     90     -21.0349      1.00000
     91     -21.0129      1.00000
     92     -21.0077      1.00000
     93     -20.9991      1.00000
     94     -20.9925      1.00000
     95     -20.9834      1.00000
     96     -20.9797      1.00000
     97     -20.9779      1.00000
     98     -20.9677      1.00000
     99     -20.9581      1.00000
    100     -20.9495      1.00000
    101     -20.9482      1.00000
    102     -20.9406      1.00000
    103     -20.9354      1.00000
    104     -20.9298      1.00000
    105     -20.9272      1.00000
    106     -20.9216      1.00000
    107     -20.9113      1.00000
    108     -20.8956      1.00000
    109     -20.8890      1.00000
    110     -20.8822      1.00000
    111     -20.8769      1.00000
    112     -20.7490      1.00000
    113     -20.7403      1.00000
    114     -20.7339      1.00000
    115     -20.7278      1.00000
    116     -20.7219      1.00000
    117     -20.7165      1.00000
    118     -20.7144      1.00000
    119     -20.7103      1.00000
    120     -20.6824      1.00000
    121     -20.5970      1.00000
    122     -20.5571      1.00000
    123     -20.5506      1.00000
    124     -20.5489      1.00000
    125     -20.5481      1.00000
    126     -20.5445      1.00000
    127     -20.5398      1.00000
    128     -20.5356      1.00000
    129     -13.7330      1.00000
    130     -13.7103      1.00000
    131     -13.7058      1.00000
    132     -13.7037      1.00000
    133     -13.7008      1.00000
    134     -13.6955      1.00000
    135     -13.6940      1.00000
    136     -13.6859      1.00000
    137     -13.6850      1.00000
    138     -13.6828      1.00000
    139     -13.6792      1.00000
    140     -13.6779      1.00000
    141     -13.6762      1.00000
    142     -13.6743      1.00000
    143     -13.6721      1.00000
    144     -13.6714      1.00000
    145     -13.6626      1.00000
    146     -13.6617      1.00000
    147     -13.6616      1.00000
    148     -13.6613      1.00000
    149     -13.6586      1.00000
    150     -13.6540      1.00000
    151     -13.6533      1.00000
    152     -13.6522      1.00000
    153     -13.6435      1.00000
    154     -13.6385      1.00000
    155     -13.6370      1.00000
    156     -13.6362      1.00000
    157     -13.6351      1.00000
    158     -13.6339      1.00000
    159     -13.6304      1.00000
    160     -13.6277      1.00000
    161     -13.6272      1.00000
    162     -13.6266      1.00000
    163     -13.6240      1.00000
    164     -13.6161      1.00000
    165     -13.6143      1.00000
    166     -13.6116      1.00000
    167     -13.6063      1.00000
    168     -13.5961      1.00000
    169     -13.5876      1.00000
    170     -13.5857      1.00000
    171     -13.5839      1.00000
    172     -13.5753      1.00000
    173     -13.5696      1.00000
    174     -13.5059      1.00000
    175     -13.4832      1.00000
    176     -13.4371      1.00000
    177     -11.7942      1.00000
    178     -11.6791      1.00000
    179     -11.6114      1.00000
    180     -11.5742      1.00000
    181     -11.1944      1.00000
    182     -11.1872      1.00000
    183     -11.0653      1.00000
    184     -11.0622      1.00000
    185     -11.0179      1.00000
    186     -10.9396      1.00000
    187     -10.9344      1.00000
    188     -10.8937      1.00000
    189     -10.8880      1.00000
    190     -10.8261      1.00000
    191     -10.7887      1.00000
    192     -10.7282      1.00000
    193     -10.3872      1.00000
    194     -10.3558      1.00000
    195     -10.3091      1.00000
    196     -10.2915      1.00000
    197     -10.2590      1.00000
    198     -10.2200      1.00000
    199     -10.1760      1.00000
    200     -10.1440      1.00000
    201     -10.0634      1.00000
    202     -10.0412      1.00000
    203     -10.0112      1.00000
    204     -10.0068      1.00000
    205      -9.4587      1.00000
    206      -9.2723      1.00000
    207      -9.1429      1.00000
    208      -9.1350      1.00000
    209      -9.1177      1.00000
    210      -9.0879      1.00000
    211      -9.0794      1.00000
    212      -9.0784      1.00000
    213      -9.0677      1.00000
    214      -9.0179      1.00000
    215      -9.0016      1.00000
    216      -8.8850      1.00000
    217      -8.8465      1.00000
    218      -8.7018      1.00000
    219      -8.6522      1.00000
    220      -8.6222      1.00000
    221      -8.4794      1.00000
    222      -8.4026      1.00000
    223      -8.3033      1.00000
    224      -8.2568      1.00000
    225      -8.2299      1.00000
    226      -8.2199      1.00000
    227      -8.2127      1.00000
    228      -8.1993      1.00000
    229      -8.1907      1.00000
    230      -8.1807      1.00000
    231      -8.1782      1.00000
    232      -8.1491      1.00000
    233      -8.1016      1.00000
    234      -8.0891      1.00000
    235      -8.0810      1.00000
    236      -8.0666      1.00000
    237      -8.0377      1.00000
    238      -8.0155      1.00000
    239      -7.9951      1.00000
    240      -7.9628      1.00000
    241      -7.9542      1.00000
    242      -7.9497      1.00000
    243      -7.8903      1.00000
    244      -7.8350      1.00000
    245      -7.8321      1.00000
    246      -7.7930      1.00000
    247      -7.7843      1.00000
    248      -7.7672      1.00000
    249      -7.7559      1.00000
    250      -7.6941      1.00000
    251      -7.6806      1.00000
    252      -7.6621      1.00000
    253      -7.6534      1.00000
    254      -7.6331      1.00000
    255      -7.5906      1.00000
    256      -7.2031      1.00000
    257      -7.0404      1.00000
    258      -7.0298      1.00000
    259      -7.0209      1.00000
    260      -7.0106      1.00000
    261      -7.0008      1.00000
    262      -6.9907      1.00000
    263      -6.9840      1.00000
    264      -6.9701      1.00000
    265      -6.9687      1.00000
    266      -6.9506      1.00000
    267      -6.9306      1.00000
    268      -6.8813      1.00000
    269      -6.8561      1.00000
    270      -6.8359      1.00000
    271      -6.8225      1.00000
    272      -6.8200      1.00000
    273      -6.8104      1.00000
    274      -6.8006      1.00000
    275      -6.7686      1.00000
    276      -6.7354      1.00000
    277      -6.6895      1.00000
    278      -6.6712      1.00000
    279      -6.6572      1.00000
    280      -6.6497      1.00000
    281      -6.6475      1.00000
    282      -6.6359      1.00000
    283      -6.6164      1.00000
    284      -6.5963      1.00000
    285      -6.5892      1.00000
    286      -6.5338      1.00000
    287      -6.5274      1.00000
    288      -6.5183      1.00000
    289      -6.5003      1.00000
    290      -6.4928      1.00000
    291      -6.4786      1.00000
    292      -6.4599      1.00000
    293      -6.4493      1.00000
    294      -6.4124      1.00000
    295      -6.4104      1.00000
    296      -6.3920      1.00000
    297      -6.3586      1.00000
    298      -6.3426      1.00000
    299      -6.3297      1.00000
    300      -6.3275      1.00000
    301      -6.3119      1.00000
    302      -6.3012      1.00000
    303      -6.2266      1.00000
    304      -6.1949      1.00000
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    768      12.0181      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
-14.250  -0.001  -0.015 -13.504  -0.001  -0.014   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.274  -0.014  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.014 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.526  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.250  -0.001  -0.015 -13.504  -0.001  -0.014   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.015  -0.004 -14.274  -0.014  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.014 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.526  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.007
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.884   0.053  -0.153  -0.838  -0.056   0.138   0.014   0.003   0.009  -0.000   0.017  -0.005  -0.008
  0.053   2.751  -0.023  -0.056  -0.721   0.019  -0.050  -0.009  -0.005   0.029  -0.020   0.000  -0.011
 -0.153  -0.023   2.626   0.138   0.019  -0.602   0.024   0.005  -0.010  -0.005  -0.010  -0.027   0.009
 -0.838  -0.056   0.138   0.794   0.059  -0.122  -0.023   0.001  -0.008  -0.001  -0.016   0.004   0.006
 -0.056  -0.721   0.019   0.059   0.696  -0.014   0.074  -0.002   0.004  -0.026   0.017   0.000   0.009
  0.138   0.019  -0.602  -0.122  -0.014   0.583  -0.037   0.001   0.009   0.004   0.008   0.022  -0.006
  0.014  -0.050   0.024  -0.023   0.074  -0.037   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.003  -0.009   0.005   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.010  -0.008   0.004   0.009  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
 -0.000   0.029  -0.005  -0.001  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.017  -0.020  -0.010  -0.016   0.017   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.027   0.004   0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.008  -0.011   0.009   0.006   0.009  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.002  -0.001   0.000   0.002   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.011
    3        0.023   5.956   0.027   6.006
    4        0.025   5.959   0.028   6.012
    5        0.023   5.957   0.027   6.007
    6        0.024   5.957   0.027   6.009
    7        0.024   5.959   0.028   6.011
    8        0.024   5.957   0.027   6.008
    9        0.023   5.957   0.027   6.007
   10        0.024   5.958   0.027   6.009
   11        0.024   5.957   0.027   6.009
   12        0.024   5.958   0.028   6.010
   13        0.023   5.956   0.027   6.006
   14        0.026   5.962   0.030   6.019
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.410   0.479   0.000   0.890
   18        0.408   0.475   0.000   0.883
   19        0.408   0.475   0.000   0.883
   20        0.410   0.478   0.000   0.888
   21        0.408   0.476   0.000   0.884
   22        0.408   0.475   0.000   0.883
   23        0.409   0.476   0.000   0.885
   24        0.408   0.474   0.000   0.882
   25        0.409   0.476   0.000   0.885
   26        0.409   0.478   0.000   0.887
   27        0.409   0.477   0.000   0.886
   28        0.408   0.475   0.000   0.884
   29        0.408   0.475   0.000   0.884
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.879
   32        0.669   1.044   0.000   1.714
   33        0.668   1.042   0.000   1.710
   34        0.670   1.045   0.000   1.715
   35        0.667   1.038   0.000   1.706
   36        0.669   1.042   0.000   1.711
   37        0.669   1.044   0.000   1.713
   38        0.670   1.045   0.000   1.714
   39        0.670   1.045   0.000   1.715
   40        0.670   1.049   0.000   1.719
   41        0.669   1.043   0.000   1.712
   42        0.669   1.043   0.000   1.711
   43        0.670   1.044   0.000   1.714
   44        0.674   1.052   0.000   1.726
   45        0.669   1.043   0.000   1.712
   46        0.669   1.044   0.000   1.713
   47        0.669   1.043   0.000   1.712
   48        0.672   1.049   0.000   1.722
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.041   0.000   1.711
   52        0.670   1.043   0.000   1.714
   53        0.673   1.050   0.000   1.723
   54        0.670   1.044   0.000   1.714
   55        0.671   1.044   0.000   1.715
   56        0.671   1.045   0.000   1.716
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.713
   59        0.671   1.045   0.000   1.716
   60        0.670   1.044   0.000   1.714
   61        0.670   1.044   0.000   1.714
   62        0.670   1.043   0.000   1.713
   63        0.671   1.044   0.000   1.715
   64        0.675   1.049   0.000   1.724
   65        0.673   1.046   0.000   1.719
   66        0.672   1.043   0.000   1.714
   67        0.671   1.041   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.713
   70        0.672   1.041   0.000   1.713
   71        0.672   1.044   0.000   1.716
   72        0.672   1.042   0.000   1.714
   73        0.672   1.043   0.000   1.715
   74        0.674   1.048   0.000   1.722
   75        0.672   1.042   0.000   1.714
   76        0.672   1.042   0.000   1.714
   77        0.672   1.043   0.000   1.714
   78        0.672   1.044   0.000   1.717
   79        0.672   1.042   0.000   1.714
   80        1.552   3.706   0.000   5.258
   81        1.551   3.699   0.000   5.250
   82        1.551   3.699   0.000   5.250
   83        1.551   3.700   0.000   5.250
   84        1.555   3.648   0.000   5.203
   85        1.551   3.699   0.000   5.250
   86        1.551   3.699   0.000   5.250
   87        1.551   3.699   0.000   5.249
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.550   3.699   0.000   5.249
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.252
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.291
   97        1.552   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.551   3.732   0.000   5.282
  100        1.551   3.733   0.000   5.284
  101        1.551   3.733   0.000   5.284
  102        1.551   3.733   0.000   5.284
  103        1.551   3.735   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.286
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.283
  111        1.551   3.733   0.000   5.284
  112        1.552   3.709   0.000   5.261
  113        1.556   3.646   0.000   5.202
  114        1.552   3.705   0.000   5.257
  115        1.551   3.705   0.000   5.257
  116        1.551   3.705   0.000   5.256
  117        1.552   3.707   0.000   5.259
  118        1.552   3.707   0.000   5.258
  119        1.551   3.705   0.000   5.257
  120        1.552   3.706   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.551   3.706   0.000   5.257
  123        1.552   3.707   0.000   5.259
  124        1.551   3.704   0.000   5.256
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.255
  127        1.552   3.705   0.000   5.257
  128        1.551   3.756   0.000   5.306
  129        1.549   3.749   0.000   5.298
  130        1.550   3.753   0.000   5.303
  131        1.550   3.751   0.000   5.301
  132        1.550   3.752   0.000   5.303
  133        1.550   3.753   0.000   5.303
  134        1.550   3.751   0.000   5.301
  135        1.550   3.753   0.000   5.304
  136        1.550   3.752   0.000   5.302
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.301
  140        1.550   3.752   0.000   5.302
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.634   0.000   5.192
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.243
  147        1.553   3.691   0.000   5.243
  148        1.553   3.690   0.000   5.243
  149        1.553   3.691   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.692   0.000   5.245
  152        1.553   3.690   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.553   3.692   0.000   5.246
  155        1.553   3.691   0.000   5.244
  156        1.553   3.690   0.000   5.243
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.733   0.000   5.289
  161        1.554   3.732   0.000   5.286
  162        1.555   3.733   0.000   5.288
  163        1.554   3.731   0.000   5.286
  164        1.555   3.732   0.000   5.287
  165        1.555   3.733   0.000   5.288
  166        1.555   3.733   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.732   0.000   5.287
  170        1.555   3.732   0.000   5.287
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.733   0.000   5.288
  174        1.555   3.733   0.000   5.288
  175        1.555   3.732   0.000   5.287
  176        1.554   3.699   0.000   5.252
  177        1.553   3.699   0.000   5.253
  178        1.558   3.637   0.000   5.195
  179        1.554   3.698   0.000   5.252
  180        1.553   3.699   0.000   5.252
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.251
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.253
  185        1.554   3.701   0.000   5.255
  186        1.553   3.698   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.293
  193        1.554   3.740   0.000   5.293
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.553   3.740   0.000   5.293
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.295
  199        1.554   3.742   0.000   5.296
  200        1.554   3.741   0.000   5.295
  201        1.553   3.743   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.293
  204        1.554   3.741   0.000   5.294
  205        1.555   3.748   0.000   5.303
  206        1.554   3.740   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.452   0.683   5.971   7.106
--------------------------------------------------
tot        237.882 629.141   6.411 873.434



 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  -0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000  -0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12       -0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000  -0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.003   0.005   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.003   0.000   0.005
   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        0.007   0.061   0.000   0.068
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.003
  107        0.000   0.000   0.000   0.000
  108        0.000   0.000   0.000   0.000
  109        0.000   0.000   0.000   0.000
  110       -0.000   0.000   0.000   0.000
  111        0.000   0.000   0.000   0.000
  112       -0.000  -0.000   0.000  -0.000
  113        0.006   0.032   0.000   0.038
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000   0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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   0.000   0.000   0.000
  143       -0.000   0.000   0.000   0.000
  144        0.003   0.029   0.000   0.032
  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   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175        0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.003   0.004   0.000   0.008
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.008   0.046   2.650   2.705
--------------------------------------------------
tot          0.039   0.194   2.650   2.882

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    153.4244: real time    154.1661
    FORNL :  cpu time      0.6520: real time      0.6550
    STRESS:  cpu time      2.0465: real time      2.0562
    FORCOR:  cpu time      0.0311: real time      0.0313
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14323.56628-13279.91422-14487.73644   361.84270  -307.48286   962.40583
  Hartree  8836.09209  9811.16346  8734.18029   233.23078  -204.72527   750.17613
  E(xc)   -3237.36515 -3233.80857 -3236.87143    -1.06047     0.18783     0.05428
  Local  -10573.85276-12566.42352-10292.07260  -597.07632   514.08588 -1708.93399
  n-local  -222.72219  -280.16322  -247.32669    13.60027    -0.84873    -1.23249
  augment   747.46139   752.22982   750.99919    -2.19894     0.34592    -0.57446
  Kinetic 19502.77742 19512.47756 19520.95482    -1.48775    13.73554    -2.08195
  Fock    -3108.47588 -3102.55421 -3108.36782    -1.08911    -1.13884     0.32031
  -------------------------------------------------------------------------------------
  Total     -79.74489   -87.08642   -66.33420     5.76115    14.15947     0.13366
  in kB     -42.15640   -46.03743   -35.06696     3.04558     7.48527     0.07066
  external pressure =      -41.09 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
 -----------------------------------------------------------------------------------------------
   0.364E+01 -.214E+02 0.338E+02   -.392E+01 0.212E+02 -.333E+02   0.217E+00 0.145E+00 -.396E+00
   -.857E+00 -.109E+02 0.233E+02   0.540E+00 0.105E+02 -.229E+02   0.247E+00 0.281E+00 -.323E+00
   -.760E+01 0.197E+02 0.404E+02   0.738E+01 -.200E+02 -.397E+02   0.160E+00 0.191E+00 -.484E+00
   0.194E+01 -.987E+01 0.350E+02   -.220E+01 0.952E+01 -.344E+02   0.200E+00 0.263E+00 -.428E+00
   0.272E+01 -.103E+02 0.354E+02   -.298E+01 0.100E+02 -.349E+02   0.197E+00 0.223E+00 -.440E+00
   0.512E+01 -.583E+01 0.291E+02   -.539E+01 0.553E+01 -.286E+02   0.207E+00 0.229E+00 -.407E+00
   0.331E+01 -.404E+01 0.347E+02   -.367E+01 0.374E+01 -.341E+02   0.282E+00 0.230E+00 -.431E+00
   0.436E+01 -.753E+01 0.330E+02   -.466E+01 0.724E+01 -.325E+02   0.234E+00 0.222E+00 -.420E+00
   0.877E+00 0.351E+01 -.322E+02   -.642E+00 -.318E+01 0.316E+02   -.182E+00 -.251E+00 0.464E+00
   0.107E+01 0.838E+01 -.333E+02   -.825E+00 -.810E+01 0.327E+02   -.191E+00 -.213E+00 0.415E+00
   -.257E+01 0.126E+02 -.317E+02   0.283E+01 -.123E+02 0.311E+02   -.202E+00 -.211E+00 0.456E+00
   -.207E+01 0.831E+01 -.306E+02   0.237E+01 -.799E+01 0.300E+02   -.231E+00 -.245E+00 0.423E+00
   -.616E+01 0.119E+01 -.294E+02   0.647E+01 -.898E+00 0.289E+02   -.235E+00 -.223E+00 0.422E+00
   -.172E+02 0.164E+02 -.696E+02   0.172E+02 -.160E+02 0.686E+02   -.219E-01 -.326E+00 0.764E+00
   -.134E+01 0.116E+02 -.333E+02   0.167E+01 -.112E+02 0.327E+02   -.252E+00 -.265E+00 0.432E+00
   -.421E+01 0.487E+01 -.319E+02   0.447E+01 -.457E+01 0.314E+02   -.200E+00 -.237E+00 0.410E+00
   -.167E+02 -.442E+01 -.653E+01   0.156E+02 0.414E+01 0.566E+01   0.111E+01 0.326E+00 0.912E+00
   -.141E+02 -.767E+01 -.571E+01   0.132E+02 0.692E+01 0.487E+01   0.959E+00 0.839E+00 0.866E+00
   -.142E+02 -.734E+01 -.575E+01   0.133E+02 0.652E+01 0.498E+01   0.962E+00 0.903E+00 0.799E+00
   -.115E+02 -.845E+01 -.333E+01   0.111E+02 0.767E+01 0.277E+01   0.433E+00 0.871E+00 0.583E+00
   -.127E+02 -.733E+01 -.699E+01   0.119E+02 0.664E+01 0.610E+01   0.893E+00 0.750E+00 0.929E+00
   -.136E+02 -.649E+01 -.499E+01   0.127E+02 0.574E+01 0.416E+01   0.907E+00 0.828E+00 0.876E+00
   -.138E+02 -.674E+01 -.551E+01   0.128E+02 0.603E+01 0.474E+01   0.102E+01 0.781E+00 0.818E+00
   0.144E+02 0.794E+01 0.597E+01   -.135E+02 -.720E+01 -.510E+01   -.948E+00 -.818E+00 -.904E+00
   0.138E+02 0.592E+01 0.535E+01   -.130E+02 -.516E+01 -.461E+01   -.885E+00 -.856E+00 -.767E+00
   0.159E+02 0.691E+01 0.986E+01   -.151E+02 -.621E+01 -.918E+01   -.812E+00 -.798E+00 -.681E+00
   0.143E+02 0.104E+02 0.650E+01   -.135E+02 -.953E+01 -.557E+01   -.880E+00 -.101E+01 -.976E+00
   0.137E+02 0.756E+01 0.475E+01   -.128E+02 -.680E+01 -.401E+01   -.102E+01 -.853E+00 -.770E+00
   0.124E+02 0.208E+01 0.289E+01   -.115E+02 -.137E+01 -.202E+01   -.934E+00 -.797E+00 -.903E+00
   0.135E+02 0.763E+01 0.605E+01   -.126E+02 -.685E+01 -.534E+01   -.981E+00 -.866E+00 -.738E+00
   0.134E+02 0.945E+01 0.363E+01   -.124E+02 -.880E+01 -.280E+01   -.101E+01 -.733E+00 -.853E+00
   -.211E+02 -.137E+02 -.211E+02   0.232E+02 0.140E+02 0.206E+02   -.204E+01 -.251E+00 0.563E+00
   -.187E+02 -.177E+02 -.230E+02   0.208E+02 0.181E+02 0.223E+02   -.208E+01 -.376E+00 0.749E+00
   -.252E+02 -.113E+02 -.147E+02   0.273E+02 0.116E+02 0.141E+02   -.196E+01 -.232E+00 0.554E+00
   -.216E+02 -.629E+01 -.248E+02   0.238E+02 0.648E+01 0.242E+02   -.208E+01 -.172E+00 0.716E+00
   -.208E+02 -.116E+02 -.211E+02   0.228E+02 0.119E+02 0.203E+02   -.196E+01 -.255E+00 0.763E+00
   -.204E+02 -.142E+02 -.191E+02   0.225E+02 0.146E+02 0.186E+02   -.205E+01 -.387E+00 0.573E+00
   -.193E+02 -.131E+02 -.188E+02   0.214E+02 0.134E+02 0.181E+02   -.198E+01 -.249E+00 0.750E+00
   -.192E+02 -.104E+02 -.204E+02   0.213E+02 0.108E+02 0.197E+02   -.208E+01 -.340E+00 0.656E+00
   0.276E+02 0.854E+01 0.195E+02   -.302E+02 -.911E+01 -.190E+02   0.251E+01 0.542E+00 -.517E+00
   0.222E+02 0.124E+02 0.207E+02   -.243E+02 -.127E+02 -.199E+02   0.200E+01 0.251E+00 -.817E+00
   0.210E+02 0.141E+02 0.213E+02   -.231E+02 -.144E+02 -.206E+02   0.201E+01 0.279E+00 -.661E+00
   0.212E+02 0.138E+02 0.200E+02   -.232E+02 -.141E+02 -.195E+02   0.197E+01 0.267E+00 -.532E+00
   0.327E-01 0.974E+01 0.236E+02   -.305E+01 -.105E+02 -.225E+02   0.298E+01 0.785E+00 -.117E+01
   0.208E+02 0.113E+02 0.195E+02   -.228E+02 -.116E+02 -.189E+02   0.192E+01 0.296E+00 -.607E+00
   0.206E+02 0.118E+02 0.209E+02   -.227E+02 -.120E+02 -.202E+02   0.202E+01 0.239E+00 -.690E+00
   0.205E+02 0.124E+02 0.199E+02   -.226E+02 -.128E+02 -.192E+02   0.200E+01 0.341E+00 -.677E+00
   -.853E+01 0.429E+01 -.267E+02   0.110E+02 -.439E+01 0.241E+02   -.244E+01 0.959E-01 0.261E+01
   0.612E+01 0.155E+01 -.412E+02   -.298E+01 -.218E+01 0.385E+02   -.309E+01 0.606E+00 0.268E+01
   -.106E+02 0.136E+02 -.277E+02   0.129E+02 -.133E+02 0.249E+02   -.224E+01 -.326E+00 0.270E+01
   -.991E+01 0.989E+01 -.304E+02   0.122E+02 -.966E+01 0.274E+02   -.225E+01 -.238E+00 0.297E+01
   -.947E+01 0.803E+01 -.293E+02   0.117E+02 -.783E+01 0.265E+02   -.219E+01 -.202E+00 0.277E+01
   -.140E+02 0.775E+01 -.337E+02   0.158E+02 -.767E+01 0.304E+02   -.173E+01 -.812E-01 0.332E+01
   -.795E+01 0.114E+02 -.290E+02   0.103E+02 -.111E+02 0.261E+02   -.229E+01 -.263E+00 0.287E+01
   -.866E+01 0.109E+02 -.282E+02   0.109E+02 -.106E+02 0.255E+02   -.222E+01 -.349E+00 0.274E+01
   0.125E+02 -.144E+02 0.303E+02   -.148E+02 0.141E+02 -.275E+02   0.233E+01 0.303E+00 -.279E+01
   0.103E+02 -.978E+01 0.265E+02   -.126E+02 0.958E+01 -.238E+02   0.226E+01 0.195E+00 -.270E+01
   0.103E+02 -.345E+01 0.297E+02   -.127E+02 0.305E+01 -.268E+02   0.230E+01 0.399E+00 -.290E+01
   0.861E+01 -.102E+02 0.312E+02   -.110E+02 0.988E+01 -.286E+02   0.237E+01 0.358E+00 -.264E+01
   0.420E+01 -.175E+02 0.285E+02   -.646E+01 0.171E+02 -.258E+02   0.224E+01 0.478E+00 -.266E+01
   0.830E+01 -.887E+01 0.279E+02   -.107E+02 0.863E+01 -.251E+02   0.232E+01 0.229E+00 -.278E+01
   0.956E+01 -.684E+01 0.297E+02   -.117E+02 0.660E+01 -.268E+02   0.215E+01 0.248E+00 -.283E+01
   0.910E+01 -.102E+02 0.303E+02   -.113E+02 0.988E+01 -.274E+02   0.217E+01 0.282E+00 -.287E+01
   0.270E+01 -.261E+02 0.566E+01   -.587E+01 0.244E+02 -.364E+01   0.312E+01 0.170E+01 -.200E+01
   -.270E+01 -.125E+02 -.167E+02   -.855E+00 0.106E+02 0.191E+02   0.350E+01 0.187E+01 -.233E+01
   -.124E+01 -.176E+02 -.140E+02   -.216E+01 0.156E+02 0.160E+02   0.332E+01 0.204E+01 -.200E+01
   -.113E+01 -.210E+02 -.132E+02   -.243E+01 0.187E+02 0.153E+02   0.352E+01 0.225E+01 -.203E+01
   -.105E+01 -.217E+02 -.129E+02   -.233E+01 0.195E+02 0.149E+02   0.332E+01 0.216E+01 -.196E+01
   0.801E+00 -.186E+02 -.151E+02   -.419E+01 0.164E+02 0.172E+02   0.333E+01 0.213E+01 -.202E+01
   -.628E+00 -.174E+02 -.129E+02   -.288E+01 0.153E+02 0.150E+02   0.346E+01 0.209E+01 -.204E+01
   -.208E+00 -.206E+02 -.131E+02   -.323E+01 0.185E+02 0.151E+02   0.338E+01 0.211E+01 -.204E+01
   0.195E+01 0.182E+02 0.147E+02   0.149E+01 -.161E+02 -.167E+02   -.339E+01 -.208E+01 0.194E+01
   0.264E+00 0.187E+02 0.122E+02   0.310E+01 -.164E+02 -.143E+02   -.331E+01 -.224E+01 0.199E+01
   0.157E+02 0.319E+02 0.239E+02   -.126E+02 -.297E+02 -.259E+02   -.308E+01 -.216E+01 0.199E+01
   0.905E+00 0.192E+02 0.133E+02   0.258E+01 -.173E+02 -.153E+02   -.343E+01 -.188E+01 0.201E+01
   -.328E+00 0.174E+02 0.148E+02   0.378E+01 -.153E+02 -.169E+02   -.338E+01 -.211E+01 0.202E+01
   -.628E-01 0.192E+02 0.997E+01   0.354E+01 -.171E+02 -.120E+02   -.341E+01 -.213E+01 0.202E+01
   -.247E+01 0.241E+02 0.166E+02   0.571E+01 -.218E+02 -.184E+02   -.316E+01 -.233E+01 0.180E+01
   0.437E+00 0.197E+02 0.147E+02   0.293E+01 -.174E+02 -.166E+02   -.331E+01 -.224E+01 0.193E+01
   0.693E+02 0.672E+02 -.169E+02   -.821E+02 -.803E+02 0.234E+02   0.104E+02 0.107E+02 -.529E+01
   0.669E+02 0.666E+02 -.195E+02   -.796E+02 -.792E+02 0.258E+02   0.104E+02 0.103E+02 -.516E+01
   0.659E+02 0.689E+02 -.164E+02   -.787E+02 -.814E+02 0.228E+02   0.103E+02 0.102E+02 -.521E+01
   0.663E+02 0.685E+02 -.186E+02   -.792E+02 -.811E+02 0.250E+02   0.104E+02 0.103E+02 -.524E+01
   -.249E+02 0.897E+02 -.356E+02   0.846E+01 -.103E+03 0.428E+02   0.134E+02 0.106E+02 -.581E+01
   0.632E+02 0.661E+02 -.193E+02   -.758E+02 -.789E+02 0.259E+02   0.102E+02 0.104E+02 -.534E+01
   0.657E+02 0.648E+02 -.188E+02   -.786E+02 -.773E+02 0.254E+02   0.105E+02 0.102E+02 -.533E+01
   0.656E+02 0.673E+02 -.200E+02   -.785E+02 -.798E+02 0.264E+02   0.104E+02 0.102E+02 -.525E+01
   -.668E+02 -.676E+02 0.158E+02   0.798E+02 0.802E+02 -.221E+02   -.105E+02 -.103E+02 0.516E+01
   -.652E+02 -.757E+02 0.148E+02   0.783E+02 0.877E+02 -.213E+02   -.106E+02 -.983E+01 0.531E+01
   -.697E+02 -.657E+02 0.199E+02   0.827E+02 0.779E+02 -.260E+02   -.105E+02 -.100E+02 0.496E+01
   -.697E+02 -.540E+02 0.886E+01   0.826E+02 0.665E+02 -.149E+02   -.104E+02 -.101E+02 0.492E+01
   -.648E+02 -.644E+02 0.183E+02   0.776E+02 0.769E+02 -.246E+02   -.104E+02 -.102E+02 0.521E+01
   -.642E+02 -.723E+02 0.214E+02   0.769E+02 0.855E+02 -.280E+02   -.103E+02 -.108E+02 0.536E+01
   -.618E+02 -.700E+02 0.242E+02   0.745E+02 0.828E+02 -.310E+02   -.103E+02 -.104E+02 0.552E+01
   -.636E+02 -.637E+02 0.199E+02   0.765E+02 0.762E+02 -.266E+02   -.104E+02 -.102E+02 0.551E+01
   -.302E+02 -.601E+02 -.841E+02   0.369E+02 0.679E+02 0.100E+03   -.545E+01 -.639E+01 -.131E+02
   -.126E+02 -.519E+02 -.110E+03   0.166E+02 0.604E+02 0.128E+03   -.325E+01 -.696E+01 -.143E+02
   -.358E+02 -.440E+02 -.897E+02   0.432E+02 0.517E+02 0.105E+03   -.596E+01 -.626E+01 -.127E+02
   -.322E+02 -.500E+02 -.903E+02   0.392E+02 0.578E+02 0.106E+03   -.567E+01 -.632E+01 -.127E+02
   -.320E+02 -.523E+02 -.917E+02   0.390E+02 0.600E+02 0.108E+03   -.566E+01 -.631E+01 -.129E+02
   -.336E+02 -.467E+02 -.945E+02   0.410E+02 0.542E+02 0.110E+03   -.600E+01 -.603E+01 -.128E+02
   -.297E+02 -.460E+02 -.898E+02   0.366E+02 0.537E+02 0.105E+03   -.560E+01 -.628E+01 -.127E+02
   -.329E+02 -.482E+02 -.883E+02   0.403E+02 0.557E+02 0.104E+03   -.603E+01 -.608E+01 -.125E+02
   0.358E+02 0.452E+02 0.933E+02   -.430E+02 -.528E+02 -.109E+03   0.578E+01 0.620E+01 0.127E+02
   0.322E+02 0.478E+02 0.875E+02   -.391E+02 -.556E+02 -.103E+03   0.559E+01 0.628E+01 0.128E+02
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 -----------------------------------------------------------------------------------------------
   0.298E+00 -.259E+01 0.166E+01   0.102E-11 -.782E-13 0.750E-12   -.117E+00 0.223E+01 -.139E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59325      2.64860      4.98575         0.003512     -0.006746      0.003064
      1.59679     -1.02955     11.89416        -0.002685     -0.012047      0.003046
      1.81006     10.17842      5.00006        -0.009010     -0.018871      0.009134
     -0.18645      6.48580     11.88135        -0.001797     -0.011053      0.004018
     10.91765      2.62653      5.00155        -0.004396     -0.008406      0.003705
      8.93160     -1.02598     11.87419        -0.003571     -0.008107      0.005965
      9.10278     10.12439      5.01271        -0.000046     -0.003537      0.002866
      7.12585      6.49469     11.85785        -0.005138     -0.009398      0.004823
     -0.05547      1.24949      1.86977         0.002064      0.011423     -0.006819
     -2.02371     -2.42032      8.76781         0.000235      0.007522     -0.006175
     -1.86152      8.74867      1.87288         0.000352      0.010661     -0.004191
     -3.83287      5.11295      8.75680         0.003984      0.007918     -0.005335
      7.27827      1.23062      1.89710         0.003016      0.008882     -0.006461
      5.30816     -2.38248      8.72339         0.001537      0.011397     -0.000790
      5.47690      8.76344      1.87208         0.004666      0.008226     -0.004604
      3.48033      5.10642      8.76304         0.004316      0.008440     -0.004306
      1.86138     -5.26657     12.34432         0.006054     -0.007524      0.001370
      2.04105      5.95095      5.45903        -0.000299      0.009688     -0.005161
      0.05653      2.29907     12.32730         0.023429     -0.003013     -0.001443
     11.19337     -1.59310      5.44915        -0.011826      0.003223      0.009986
      9.17984     -5.23632     12.33246         0.004469     -0.013102      0.003627
      9.36788      5.94230      5.45381         0.002255     -0.001736      0.012970
      7.37995      2.28003     12.33440         0.011160     -0.019049      0.016512
     -0.30235      5.45453      1.42147        -0.017707      0.006179      0.007361
     -2.28166      1.81597      8.30637         0.012210     -0.010377      0.000432
     -2.12401     12.95638      1.39640         0.008233     -0.006774      0.017983
     -4.09990      9.29588      8.30762         0.001532      0.002236     -0.000206
      7.01695      5.44668      1.43227        -0.017361     -0.005860     -0.002164
      5.03984      1.78604      8.30765         0.006282     -0.003930     -0.000455
      5.22581     12.95703      1.42046         0.009603     -0.000099     -0.008047
      3.22603      9.34055      8.30092         0.011139      0.000608      0.005113
      3.82909      5.38995      1.16473        -0.002115     -0.001948     -0.011826
      1.84452      1.74420      8.05434        -0.008743     -0.011553     -0.014391
      2.03055     12.89213      1.15276        -0.010022      0.023206     -0.008761
      0.02962      9.29211      8.04329        -0.003309      0.007894      0.007493
     11.15567      5.38400      1.16872         0.016156      0.008322      0.005182
      9.19132      1.73845      8.06374         0.000466     -0.002742     -0.003802
      9.34716     12.90681      1.15453         0.019774      0.019340      0.020348
      7.36463      9.23712      8.06105         0.000606      0.016628      0.000897
     -0.28551     -1.50127      5.71418         0.014455     -0.024372     -0.025931
     -2.27939     -5.16683     12.57186        -0.009521     -0.000670      0.012683
     -2.09240      6.01469      5.70788        -0.003669     -0.014743      0.010631
     -4.08094      2.33948     12.58432        -0.004370     -0.026906      0.002389
      7.11381     -1.51543      5.72147         0.016295      0.002361     -0.003219
      5.04690     -5.17925     12.59712         0.005398     -0.016639     -0.000368
      5.22839      5.99646      5.72031         0.004015     -0.009325      0.005413
      3.24729      2.35122     12.58391        -0.045320      0.001978      0.007273
      3.77322      2.41164      1.04817        -0.019942     -0.007004      0.002398
      1.75602     -1.26129      8.01843         0.013983     -0.018526     -0.025222
      1.97353      9.92062      1.05826         0.012840      0.007539     -0.016658
     -0.01113      6.30047      7.94309        -0.002315     -0.008695     -0.010426
     11.10723      2.39920      1.06815        -0.003232      0.003480     -0.005616
      9.18986     -1.24698      7.95992         0.002292      0.001660      0.013191
      9.30049      9.92242      1.06065         0.000258      0.011216      0.014924
      7.32033      6.25875      7.94744         0.000329      0.004925     -0.009316
     -0.23869      1.48164      5.81850         0.010009      0.007280      0.016221
     -2.22460     -2.18474     12.68647         0.011848     -0.007071     -0.003355
     -2.05061      8.99722      5.81255        -0.002524      0.005275      0.005686
     -4.02863      5.31433     12.68297         0.001053     -0.003081      0.003497
      7.09646      1.46069      5.82769         0.015777      0.024065      0.017910
      5.09493     -2.19373     12.70063         0.008831     -0.016020      0.001424
      5.27875      8.98317      5.82053         0.003032     -0.003613      0.000563
      3.29127      5.33415     12.68038         0.009964     -0.021119      0.000339
      3.63195     -0.21036      2.67431         0.001859      0.014482     -0.006982
      1.61420     -3.86678      9.63934        -0.001288      0.003909      0.002231
      1.83889      7.31409      2.72700        -0.020488      0.001393     -0.002624
     -0.13934      3.68369      9.60437         0.014085      0.002539      0.009319
     10.96307     -0.21302      2.72717         0.001432      0.008399      0.000741
      8.99105     -3.85910      9.61516         0.005328      0.011111     -0.001149
      9.16153      7.31025      2.72821         0.014183      0.026305     -0.005673
      7.18069      3.64640      9.61487         0.004307      0.009083     -0.008181
     -0.09884      4.09098      4.15045        -0.005486     -0.018450     -0.003172
     -2.08201      0.42808     11.02462        -0.002767     -0.001168      0.012020
     -1.94505     11.59630      4.12158        -0.024267     -0.029729      0.028923
     -3.88742      7.92842     11.02808        -0.008449     -0.000551     -0.004380
      7.22211      4.07594      4.15889         0.008911     -0.010731      0.008357
      5.23700      0.41710     11.03553         0.005349     -0.013968     -0.008479
      5.47246     11.58451      4.14125         0.014509     -0.008402      0.003515
      3.43677      7.94604     11.02055        -0.004519      0.015155      0.014107
     -1.79776     -1.95648      5.83798        -0.010177      0.011783      0.019748
     -3.80029     -5.61072     12.70513        -0.002340      0.005994     -0.005900
     -3.61441      5.57273      5.83728        -0.004856      0.014354      0.000039
     -5.60326      1.90128     12.71711        -0.013956      0.011755     -0.004691
      5.61111     -1.98429      5.90141        -0.046765      0.018535      0.003170
      3.52914     -5.63544     12.73189        -0.013253      0.013175     -0.009877
      3.70442      5.56246      5.85207        -0.015560      0.004322     -0.006270
      1.72278      1.91789     12.71540        -0.023625      0.019889     -0.007465
      5.35171      5.82874      1.04003         0.021562      0.001129      0.000681
      3.37301      2.15941      7.92145        -0.008883     -0.002341      0.001073
      3.55596     13.32087      1.03773        -0.000203     -0.004849     -0.006956
      1.55631      9.72330      7.92519         0.006967     -0.004945      0.000431
     12.67831      5.82528      1.03819         0.014230     -0.006126      0.004222
     10.70515      2.20390      7.92365        -0.007414     -0.000838     -0.002887
     10.86806     13.34750      1.00955        -0.021425      0.003291     -0.004681
      8.88675      9.66991      7.91819         0.009417     -0.008871      0.004121
      3.87809      1.35118      2.26258         0.004222      0.009160     -0.010256
      1.78919     -2.28103      9.27039        -0.001212      0.001163      0.000490
      2.10268      8.86919      2.28191         0.004887     -0.001316     -0.008962
      0.11320      5.24615      9.16953         0.003467     -0.008981     -0.016058
     11.22271      1.34807      2.29566         0.005311      0.001058     -0.007599
      9.29105     -2.30505      9.18227        -0.000515     -0.009175     -0.007938
      9.41609      8.86920      2.28651         0.003749      0.002585     -0.018774
      7.44874      5.20038      9.16611         0.000981      0.007313     -0.009487
     -0.35957      2.53396      4.59415        -0.002593     -0.004339      0.005069
     -2.33693     -1.13176     11.46127         0.001054      0.001633      0.005186
     -2.19452     10.04505      4.58362        -0.017028     -0.010197     -0.003219
     -4.16160      6.37342     11.46639        -0.002986     -0.002802      0.005511
      6.97251      2.51885      4.60730        -0.000979      0.009495     -0.004500
      4.97340     -1.13914     11.47826        -0.003107      0.014476     -0.002108
      5.18486     10.03269      4.58882        -0.007280     -0.001280      0.022418
      3.17398      6.38503     11.45249        -0.004549     -0.011349      0.006974
      5.03116      2.31679      0.09940        -0.001863      0.000253     -0.009780
      3.06578     -1.43398      7.14791         0.032501      0.005491     -0.021962
      3.22130      9.85753      0.08895        -0.006378     -0.012265      0.004687
      1.23827      6.22185      6.97671        -0.001124     -0.012288     -0.012146
     12.35767      2.31606      0.10268        -0.004765     -0.000988      0.005683
     10.43399     -1.33709      6.99026         0.000336      0.007838      0.003276
     10.55136      9.83838      0.09780        -0.003785      0.002070      0.015216
      8.56679      6.19451      6.97641        -0.002037     -0.004332     -0.008450
     -1.48872      1.55675      6.78248         0.006931      0.000323     -0.002279
     -3.47127     -2.10267     13.65661         0.003880     -0.001021     -0.004072
     -3.29618      9.06192      6.78454         0.013097      0.005052      0.000630
     -5.27915      5.37981     13.64754         0.011861      0.013282      0.000470
      5.83958      1.52473      6.78590         0.009670     -0.003737      0.005709
      3.84994     -2.11435     13.67170         0.008314      0.006039     -0.002485
      4.02037      9.07618      6.77487         0.005638      0.006694     -0.012638
      2.04065      5.41126     13.64529         0.019686      0.003378     -0.000987
      4.85132     -1.08460      2.06668        -0.000818     -0.010410     -0.001591
      2.84444     -4.69734      8.97255        -0.014587     -0.006042      0.001005
      3.04906      6.42885      2.10258        -0.001278     -0.006054     -0.007804
      1.08038      2.80599      8.98307        -0.001569     -0.001663     -0.007104
     12.17941     -1.08857      2.10055        -0.010225     -0.001010     -0.002730
     10.19914     -4.76080      9.00979        -0.011259     -0.002633      0.001420
     10.37622      6.42806      2.10466        -0.013295     -0.001769      0.001048
      8.39925      2.75761      9.01307        -0.001110     -0.004060      0.001689
     -1.31380      4.97468      4.76760         0.004737      0.015260      0.008083
     -3.30458      1.29504     11.64958         0.000783      0.008926      0.010175
      0.48118     -2.53321      4.75894         0.001971      0.012912     -0.020868
     -5.09658      8.82598     11.64071         0.012860     -0.006536     -0.002354
      6.00312      4.95266      4.78095         0.009276      0.008440     -0.001394
      4.02290      1.30329     11.65201         0.011490      0.003726     -0.005376
      4.28849     12.49965      4.76223        -0.023706      0.000830      0.016174
      2.22611      8.82278     11.65419        -0.003240      0.011421      0.001154
      3.74975     -0.23161      4.26794         0.034117     -0.013122     -0.005462
      1.73100     -3.94947     11.22337         0.005030     -0.010708      0.013707
      1.93304      7.26494      4.31824         0.004742     -0.018908      0.007774
     -0.05180      3.62271     11.19621         0.006469     -0.011705      0.005282
     11.05115     -0.27325      4.31901         0.002611     -0.005767     -0.007623
      9.06022     -3.91165     11.20787        -0.002038     -0.000745     -0.002994
      9.25513      7.26197      4.32026        -0.003494     -0.012500     -0.004991
      7.25855      3.60196     11.20674         0.004921      0.009323      0.001757
     -0.18468      4.13722      2.55807        -0.000104      0.009917      0.000109
     -2.16809      0.49154      9.43387         0.002172      0.006454     -0.009976
     -2.03931     11.63831      2.53350        -0.000062     -0.000073     -0.018786
     -3.97311      7.97320      9.43566        -0.003661      0.005532     -0.002804
      7.12580      4.12742      2.56736        -0.001450      0.003547      0.002044
      5.15224      0.47032      9.44383         0.004437     -0.000376      0.004546
      5.37308     11.63483      2.54947        -0.017375      0.003962     -0.003499
      3.34334      8.01555      9.42996        -0.003548      0.002772      0.004096
      3.67983      3.87906      1.72660        -0.004687     -0.005685     -0.009735
      1.66898      0.23870      8.62614         0.007835     -0.015991     -0.020087
      1.86765     11.39015      1.73283        -0.002556      0.020035      0.007678
     -0.12222      7.77743      8.60209        -0.003157      0.001675     -0.000542
     11.00911      3.87328      1.73470         0.004428      0.006094     -0.006078
      9.08672      0.22481      8.62916         0.000916      0.004795     -0.010779
      9.20172     11.39832      1.72213         0.007880     -0.019211     -0.010103
      7.21413      7.72670      8.62534        -0.001105      0.001686     -0.010797
     -0.13524      0.00884      5.15194         0.002727     -0.004583      0.005370
     -2.13220     -3.65491     12.00983        -0.001021     -0.001765      0.018254
     -1.94064      7.52521      5.14337         0.002358      0.005417      0.013895
     -3.92479      3.84505     12.01061        -0.016844     -0.004774      0.004295
      7.22388     -0.00395      5.15023        -0.002932      0.008388      0.010018
      5.18680     -3.66801     12.03516         0.001282     -0.001757      0.014553
      5.37733      7.50712      5.15889        -0.002323      0.008274      0.010073
      3.39891      3.86043     12.01479        -0.002804     -0.015151      0.011980
      1.30636      4.55118      4.73331         0.008400      0.010941      0.000677
     -0.67999      0.89922     11.60614        -0.000454     -0.004852     -0.003831
     -0.52430     12.04520      4.68634        -0.054361      0.033026     -0.022137
     -2.47903      8.37353     11.61580        -0.000024      0.012208      0.003933
      8.62945      4.54390      4.73057         0.002726      0.011289     -0.001832
      6.64309      0.87962     11.61458        -0.000616     -0.005017     -0.007108
      6.88545     12.02873      4.71995        -0.003885      0.021036      0.003585
      4.84366      8.40230     11.60342        -0.000059      0.005121     -0.007259
      2.22472     -0.68343      2.11467        -0.016048     -0.011748      0.003000
      0.21701     -4.34726      9.05656         0.002957     -0.012420     -0.011470
      0.43017      6.85425      2.15008         0.007645     -0.012810     -0.000218
     -1.54239      3.21585      9.02397         0.003536      0.002169      0.006953
      9.55818     -0.67632      2.14454         0.002580     -0.004887      0.001755
      7.58496     -4.30362      9.02072         0.002071      0.000451     -0.000191
      7.75339      6.84570      2.15626         0.007429     -0.005106      0.005547
      5.77716      3.18607      9.02886        -0.003213     -0.005379     -0.007022
      1.15977      1.77710      6.58258         0.004531     -0.008651      0.009221
     -0.82584     -1.88903     13.45122        -0.003140     -0.009485      0.009535
     -0.65357      9.31712      6.56925        -0.007063     -0.017287      0.002305
     -2.62752      5.61274     13.44163         0.007806     -0.017198     -0.008217
      8.48835      1.76551      6.60112         0.000506     -0.009768      0.015557
      6.49663     -1.89510     13.45872        -0.014507     -0.010972     -0.007138
      6.67083      9.27380      6.59541        -0.012807     -0.003671      0.000758
      4.68474      5.63629     13.44748        -0.016994      0.004064     -0.016198
      2.37602      2.11709      0.28417         0.005428      0.011697     -0.011705
      0.39857     -1.54117      7.18254        -0.011282      0.008005      0.010187
      0.57557      9.61933      0.29702         0.002248     -0.001643     -0.010143
     -1.40570      5.98705      7.17837         0.006038      0.005028     -0.014856
      9.71014      2.09726      0.30607        -0.001231      0.009527     -0.007121
      7.80804     -1.53632      7.18296        -0.013691      0.008033      0.004400
      7.90262      9.62664      0.29636         0.003249      0.005355     -0.002467
      5.92065      5.96050      7.18743        -0.000280      0.005886     -0.002722
      3.84319     -1.56525      5.48828         0.049403      0.013897      0.055179
 -----------------------------------------------------------------------------------
    total drift:                                0.046037      0.002116     -0.021642


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.83829929 eV

  energy  without entropy=    -2156.83829929  energy(sigma->0) =    -2156.83829929

 d Force = 0.9581629E-03[ 0.829E-03, 0.109E-02]  d Energy = 0.9535499E-03 0.461E-05
 d Force =-0.6669600E+00[-0.667E+00,-0.667E+00]  d Ewald  =-0.6669605E+00 0.504E-06


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


    POTLOK:  cpu time      1.5798: real time      1.5860


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000954  1 .order   -0.000958   -0.001087   -0.000829
  (g-gl).g = 0.530E-02      g.g   = 0.534E-02  gl.gl    = 0.355E-02
 g(Force)  = 0.534E-02   g(Stress)= 0.000E+00 ortho     = 0.135E-03
 gamma     =   1.49188
 trial     =   0.19610
 opt step  =   0.78441  (harmonic =   0.82754) maximal distance =0.00843813
 next E    = -2156.839639   (d E  =  -0.00229)


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


    WAVPRE:  cpu time      0.0200: real time      0.7049
    FEWALD:  cpu time      0.0106: real time      0.0106
    ORTHCH:  cpu time      0.6366: real time      0.6397
    POTLOK:  cpu time      1.5777: real time      1.5841
    EDDIAG:  cpu time     82.0704: real time     82.4778
    CHARGE:  cpu time      0.2210: real time      0.2220
 writing wavefunctions
     LOOP+:  cpu time   2250.3753: real time   2271.4419


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




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


    POTLOK:  cpu time      0.0568: real time      0.0572
    SETDIJ:  cpu time      1.5206: real time      1.5270
    TRIAL :  cpu time     83.8801: real time     84.3267
    CORREC:  cpu time     84.1695: real time     84.5695
    CHARGE:  cpu time      0.2234: real time      0.2243
    --------------------------------------------
      LOOP:  cpu time    169.8653: real time    170.7198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2811317E+00  (-0.2358461E+00)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4675849 magnetization       2.2128501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27382.24261747
  -exchange      EXHF   =      4798.94812414
  -V(xc)+E(xc)   XCENC  =      1949.60956705
  PAW double counting   =    316760.70262059  -315930.08501560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.31798317
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.55716701 eV

  energy without entropy =    -2156.55716701  energy(sigma->0) =    -2156.55716701
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0560: real time      0.0563
    SETDIJ:  cpu time      1.5254: real time      1.5309
    TRIAL :  cpu time     84.0963: real time     84.4856
    CORREC:  cpu time     83.8981: real time     84.2959
    CHARGE:  cpu time      0.2237: real time      0.2247
    --------------------------------------------
      LOOP:  cpu time    169.8112: real time    170.6137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2358452E+00  (-0.4000230E-01)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4711104 magnetization       2.2127102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.74949211
  -exchange      EXHF   =      4798.96086438
  -V(xc)+E(xc)   XCENC  =      1949.61727890
  PAW double counting   =    316770.18916520  -315939.53276917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.10619683
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.79301218 eV

  energy without entropy =    -2156.79301218  energy(sigma->0) =    -2156.79301218
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0560: real time      0.0563
    SETDIJ:  cpu time      1.5214: real time      1.5268
    TRIAL :  cpu time     84.0146: real time     84.4082
    CORREC:  cpu time     83.9710: real time     84.3767
    CHARGE:  cpu time      0.2230: real time      0.2243
    --------------------------------------------
      LOOP:  cpu time    169.7948: real time    170.6030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4000208E-01  (-0.5260687E-02)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4700212 magnetization       2.2122925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.42863168
  -exchange      EXHF   =      4798.96154445
  -V(xc)+E(xc)   XCENC  =      1949.61688517
  PAW double counting   =    316774.79340172  -315944.18567426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.41867712
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83301427 eV

  energy without entropy =    -2156.83301427  energy(sigma->0) =    -2156.83301427
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0552: real time      0.0556
    SETDIJ:  cpu time      1.7940: real time      1.8022
    TRIAL :  cpu time     97.7401: real time    100.1262
    CORREC:  cpu time     85.7358: real time     86.1911
    CHARGE:  cpu time      0.2252: real time      0.2267
    --------------------------------------------
      LOOP:  cpu time    185.5622: real time    188.4234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5260678E-02  (-0.9118940E-03)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4711654 magnetization       2.2128250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.34560011
  -exchange      EXHF   =      4798.97154617
  -V(xc)+E(xc)   XCENC  =      1949.61959252
  PAW double counting   =    316769.56376319  -315938.92323434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.55247982
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83827494 eV

  energy without entropy =    -2156.83827494  energy(sigma->0) =    -2156.83827494
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0547: real time      0.0551
    SETDIJ:  cpu time      1.5221: real time      1.5284
    TRIAL :  cpu time     84.0409: real time     84.4761
    CORREC:  cpu time     83.9998: real time     84.4743
    CHARGE:  cpu time      0.2248: real time      0.2257
    --------------------------------------------
      LOOP:  cpu time    169.8432: real time    170.7730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9118936E-03  (-0.2192882E-03)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4703756 magnetization       2.2126017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.41954450
  -exchange      EXHF   =      4798.97470711
  -V(xc)+E(xc)   XCENC  =      1949.62105931
  PAW double counting   =    316764.36342997  -315933.75024151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.45673468
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83918684 eV

  energy without entropy =    -2156.83918684  energy(sigma->0) =    -2156.83918684
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0551: real time      0.0554
    SETDIJ:  cpu time      1.5225: real time      1.5280
    TRIAL :  cpu time     86.3993: real time     86.8916
    CORREC:  cpu time     84.1077: real time     84.5848
    CHARGE:  cpu time      0.2249: real time      0.2259
    --------------------------------------------
      LOOP:  cpu time    172.3214: real time    173.2999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2192873E-03  (-0.7813293E-04)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4708263 magnetization       2.2127229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.39099535
  -exchange      EXHF   =      4798.97593510
  -V(xc)+E(xc)   XCENC  =      1949.62050219
  PAW double counting   =    316762.27540848  -315931.64572828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.50266571
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83940612 eV

  energy without entropy =    -2156.83940612  energy(sigma->0) =    -2156.83940612
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0556
    SETDIJ:  cpu time      1.5146: real time      1.5287
    TRIAL :  cpu time     84.1166: real time     84.5456
    CORREC:  cpu time     83.8059: real time     84.2965
    CHARGE:  cpu time      0.2250: real time      0.2263
    --------------------------------------------
      LOOP:  cpu time    169.7286: real time    170.6661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7813316E-04  (-0.3713162E-04)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4706928 magnetization       2.2126225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.40592792
  -exchange      EXHF   =      4798.97673735
  -V(xc)+E(xc)   XCENC  =      1949.62086585
  PAW double counting   =    316763.13626299  -315932.51704699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.47851299
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83948426 eV

  energy without entropy =    -2156.83948426  energy(sigma->0) =    -2156.83948426
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0569
    SETDIJ:  cpu time      1.5237: real time      1.5293
    TRIAL :  cpu time     86.1496: real time     86.5643
    CORREC:  cpu time     84.2075: real time     84.6328
    CHARGE:  cpu time      0.2224: real time      0.2234
    --------------------------------------------
      LOOP:  cpu time    172.1609: real time    173.0301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3713162E-04  (-0.1801677E-04)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4707862 magnetization       2.2126251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.39875468
  -exchange      EXHF   =      4798.97791067
  -V(xc)+E(xc)   XCENC  =      1949.62101916
  PAW double counting   =    316763.69227664  -315933.06916949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.49094113
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83952139 eV

  energy without entropy =    -2156.83952139  energy(sigma->0) =    -2156.83952139
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0561
    SETDIJ:  cpu time      1.5230: real time      1.5286
    TRIAL :  cpu time     84.4507: real time     84.8497
    CORREC:  cpu time     84.1122: real time     84.5370
    CHARGE:  cpu time      0.2223: real time      0.2234
    --------------------------------------------
      LOOP:  cpu time    170.3650: real time    171.2080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1801682E-04  (-0.8017043E-05)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4708560 magnetization       2.2126228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.40350995
  -exchange      EXHF   =      4798.97874625
  -V(xc)+E(xc)   XCENC  =      1949.62128591
  PAW double counting   =    316763.48673877  -315932.86488661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.48605123
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83953941 eV

  energy without entropy =    -2156.83953941  energy(sigma->0) =    -2156.83953941
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0555
    SETDIJ:  cpu time      1.5189: real time      1.5245
    TRIAL :  cpu time     84.2858: real time     84.6947
    CORREC:  cpu time     84.0945: real time     84.5198
    CHARGE:  cpu time      0.2245: real time      0.2255
    --------------------------------------------
      LOOP:  cpu time    170.1799: real time    171.0342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8017011E-05  (-0.4663327E-05)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4707894 magnetization       2.2125638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.40394486
  -exchange      EXHF   =      4798.97866822
  -V(xc)+E(xc)   XCENC  =      1949.62123298
  PAW double counting   =    316763.34944270  -315932.72881132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.48427259
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83954742 eV

  energy without entropy =    -2156.83954742  energy(sigma->0) =    -2156.83954742
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.1360: real time      0.1366
    SETDIJ:  cpu time      1.5235: real time      1.5291
    TRIAL :  cpu time     83.8531: real time     84.2592
    CORREC:  cpu time     83.8745: real time     84.2954
    CHARGE:  cpu time      0.2227: real time      0.2240
    --------------------------------------------
      LOOP:  cpu time    169.6117: real time    170.4583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4663520E-05  (-0.4608541E-05)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4708782 magnetization       2.2125505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.40218134
  -exchange      EXHF   =      4798.97855730
  -V(xc)+E(xc)   XCENC  =      1949.62114769
  PAW double counting   =    316763.38925121  -315932.76693568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.48752872
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83955209 eV

  energy without entropy =    -2156.83955209  energy(sigma->0) =    -2156.83955209
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      1.8797: real time      1.8883
    SETDIJ:  cpu time      2.0213: real time      2.0297
    TRIAL :  cpu time     99.1368: real time     99.6431
    CORREC:  cpu time     83.8730: real time     84.2982
    CHARGE:  cpu time      0.2224: real time      0.2236
    --------------------------------------------
      LOOP:  cpu time    187.1369: real time    188.1093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4608982E-05  (-0.6895392E-05)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4708460 magnetization       2.2124753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.40732945
  -exchange      EXHF   =      4798.97833781
  -V(xc)+E(xc)   XCENC  =      1949.62115957
  PAW double counting   =    316763.62630642  -315933.00588517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.48028332
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83955670 eV

  energy without entropy =    -2156.83955670  energy(sigma->0) =    -2156.83955670
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0547: real time      0.0551
    SETDIJ:  cpu time      1.5189: real time      1.5245
    TRIAL :  cpu time     83.9782: real time     84.3759
    CORREC:  cpu time     84.2825: real time     84.7038
    CHARGE:  cpu time      0.2217: real time      0.2229
    --------------------------------------------
      LOOP:  cpu time    170.0575: real time    170.8861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6895840E-05  (-0.1073090E-04)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4708167 magnetization       2.2123690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.40451316
  -exchange      EXHF   =      4798.97785705
  -V(xc)+E(xc)   XCENC  =      1949.62097655
  PAW double counting   =    316763.78470488  -315933.16320102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.48352533
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83956359 eV

  energy without entropy =    -2156.83956359  energy(sigma->0) =    -2156.83956359
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0554
    SETDIJ:  cpu time      1.5226: real time      1.5283
    TRIAL :  cpu time     84.0114: real time     84.4071
    CORREC:  cpu time     84.0465: real time     84.4634
    CHARGE:  cpu time      0.2221: real time      0.2231
    --------------------------------------------
      LOOP:  cpu time    169.8587: real time    170.6906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1073108E-04  (-0.1314202E-04)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4709417 magnetization       2.2123198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.40226509
  -exchange      EXHF   =      4798.97721951
  -V(xc)+E(xc)   XCENC  =      1949.62076245
  PAW double counting   =    316763.82842039  -315933.20578432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.48606471
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83957432 eV

  energy without entropy =    -2156.83957432  energy(sigma->0) =    -2156.83957432
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0597
    SETDIJ:  cpu time      1.5228: real time      1.5284
    TRIAL :  cpu time     87.1161: real time     87.5383
    CORREC:  cpu time     88.8242: real time     89.2656
    CHARGE:  cpu time      0.2245: real time      0.2255
    --------------------------------------------
      LOOP:  cpu time    177.7598: real time    178.6330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1314151E-04  (-0.1121420E-04)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4707852 magnetization       2.2122521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.40916176
  -exchange      EXHF   =      4798.97656063
  -V(xc)+E(xc)   XCENC  =      1949.62066047
  PAW double counting   =    316764.04030661  -315933.42065102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.47543984
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83958746 eV

  energy without entropy =    -2156.83958746  energy(sigma->0) =    -2156.83958746
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0556
    SETDIJ:  cpu time      1.5220: real time      1.5276
    TRIAL :  cpu time    105.0933: real time    105.7319
    CORREC:  cpu time     83.7170: real time     84.1353
    CHARGE:  cpu time      0.2232: real time      0.2247
    --------------------------------------------
      LOOP:  cpu time    190.6118: real time    191.6878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1121363E-04  (-0.7080550E-05)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4708241 magnetization       2.2122652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.40431940
  -exchange      EXHF   =      4798.97628560
  -V(xc)+E(xc)   XCENC  =      1949.62047429
  PAW double counting   =    316764.04520172  -315933.42281528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.48256306
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83959868 eV

  energy without entropy =    -2156.83959868  energy(sigma->0) =    -2156.83959868
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0540: real time      0.0543
    SETDIJ:  cpu time      1.5225: real time      1.5287
    TRIAL :  cpu time     83.7672: real time     84.1928
    CORREC:  cpu time     84.0765: real time     84.5752
    CHARGE:  cpu time      0.2214: real time      0.2223
    --------------------------------------------
      LOOP:  cpu time    169.6425: real time    170.5874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7080411E-05  (-0.4161638E-05)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4708422 magnetization       2.2122852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.40485757
  -exchange      EXHF   =      4798.97624971
  -V(xc)+E(xc)   XCENC  =      1949.62049140
  PAW double counting   =    316763.86698576  -315933.24598335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.48062917
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83960576 eV

  energy without entropy =    -2156.83960576  energy(sigma->0) =    -2156.83960576
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0546: real time      0.0549
    SETDIJ:  cpu time      1.5226: real time      1.5283
    TRIAL :  cpu time     83.6917: real time     84.1850
    CORREC:  cpu time     84.0996: real time     84.6158
    CHARGE:  cpu time      0.2237: real time      0.2248
    --------------------------------------------
      LOOP:  cpu time    169.6044: real time    170.6333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4161639E-05  (-0.2563819E-05)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4707957 magnetization       2.2122969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.40565335
  -exchange      EXHF   =      4798.97640856
  -V(xc)+E(xc)   XCENC  =      1949.62058046
  PAW double counting   =    316763.62557037  -315933.00511072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.47954269
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83960992 eV

  energy without entropy =    -2156.83960992  energy(sigma->0) =    -2156.83960992
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0535: real time      0.0538
    SETDIJ:  cpu time      1.5223: real time      1.5279
    TRIAL :  cpu time     83.7641: real time     84.1812
    CORREC:  cpu time     83.6673: real time     84.0512
    CHARGE:  cpu time      0.2223: real time      0.2232
    --------------------------------------------
      LOOP:  cpu time    169.2306: real time    170.0506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2563949E-05  (-0.1809598E-05)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4708403 magnetization       2.2123409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.40452712
  -exchange      EXHF   =      4798.97654331
  -V(xc)+E(xc)   XCENC  =      1949.62063617
  PAW double counting   =    316763.42876070  -315932.80724009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.48192292
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83961248 eV

  energy without entropy =    -2156.83961248  energy(sigma->0) =    -2156.83961248
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0549
    SETDIJ:  cpu time      1.5205: real time      1.5263
    TRIAL :  cpu time     83.7326: real time     84.1346
    CORREC:  cpu time     83.9726: real time     84.3911
    CHARGE:  cpu time      0.2219: real time      0.2229
    --------------------------------------------
      LOOP:  cpu time    169.5133: real time    170.3433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1809347E-05  (-0.1621498E-05)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4708570 magnetization       2.2123828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.40668692
  -exchange      EXHF   =      4798.97657780
  -V(xc)+E(xc)   XCENC  =      1949.62073094
  PAW double counting   =    316763.34102462  -315932.72040901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.47898917
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83961429 eV

  energy without entropy =    -2156.83961429  energy(sigma->0) =    -2156.83961429
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0538: real time      0.0541
    SETDIJ:  cpu time      1.5206: real time      1.5263
    TRIAL :  cpu time     83.7433: real time     84.1510
    CORREC:  cpu time     83.7480: real time     84.1319
    CHARGE:  cpu time      0.2269: real time      0.2279
    --------------------------------------------
      LOOP:  cpu time    169.2937: real time    170.1036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1621600E-05  (-0.1393243E-05)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4708352 magnetization       2.2124076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.40781174
  -exchange      EXHF   =      4798.97660319
  -V(xc)+E(xc)   XCENC  =      1949.62083073
  PAW double counting   =    316763.22032919  -315932.59984432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.47786041
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83961591 eV

  energy without entropy =    -2156.83961591  energy(sigma->0) =    -2156.83961591
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0538: real time      0.0541
    SETDIJ:  cpu time      1.5219: real time      1.5277
    TRIAL :  cpu time     83.8112: real time     84.2130
    CORREC:  cpu time     95.6697: real time     96.1500
    CHARGE:  cpu time      3.4629: real time      3.4781
    --------------------------------------------
      LOOP:  cpu time    184.5208: real time    185.4376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1392978E-05  (-0.1224565E-05)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4708864 magnetization       2.2124547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.40744863
  -exchange      EXHF   =      4798.97658627
  -V(xc)+E(xc)   XCENC  =      1949.62090112
  PAW double counting   =    316763.07601296  -315932.45468106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.47912542
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83961731 eV

  energy without entropy =    -2156.83961731  energy(sigma->0) =    -2156.83961731
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  23)  ---------------------------------------


    POTLOK:  cpu time      0.1370: real time      0.1377
    SETDIJ:  cpu time      1.5216: real time      1.5272
    TRIAL :  cpu time     84.6860: real time     85.1090
    CORREC:  cpu time     83.8949: real time     84.3305
    CHARGE:  cpu time      0.2245: real time      0.2257
    --------------------------------------------
      LOOP:  cpu time    170.5411: real time    171.4101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1224801E-05  (-0.9704324E-06)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4708902 magnetization       2.2124824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.41020064
  -exchange      EXHF   =      4798.97652894
  -V(xc)+E(xc)   XCENC  =      1949.62100245
  PAW double counting   =    316763.00391592  -315932.38342910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.47557355
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83961853 eV

  energy without entropy =    -2156.83961853  energy(sigma->0) =    -2156.83961853
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0551
    SETDIJ:  cpu time      1.5196: real time      1.5257
    TRIAL :  cpu time     83.8539: real time     84.2538
    CORREC:  cpu time     83.8582: real time     84.3076
    EDDIAG:  cpu time     82.3964: real time     82.8699
    CHARGE:  cpu time      0.2511: real time      0.2521
    --------------------------------------------
      LOOP:  cpu time    251.9458: real time    253.2781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9705318E-06  (-0.6233472E-06)
 number of electron    1125.0000053 magnetization       2.9999998
 augmentation part      144.4708698 magnetization       2.2124901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42088.55575271
  -Hartree energ DENC   =    -27383.41035151
  -exchange      EXHF   =      4798.97635059
  -V(xc)+E(xc)   XCENC  =      1949.62102795
  PAW double counting   =    316762.98681760  -315932.36629023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.47537437
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83961950 eV

  energy without entropy =    -2156.83961950  energy(sigma->0) =    -2156.83961950
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8852


 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  -6.4461       2  -6.3451       3  -6.4097       4  -6.3606       5  -6.4138
       6  -6.3809       7  -6.3672       8  -6.3918       9  -6.4253      10  -6.3691
      11  -6.3963      12  -6.3664      13  -6.4113      14  -6.2050      15  -6.3927
      16  -6.4083      17 -69.3416      18 -69.4005      19 -69.4012      20 -69.3691
      21 -69.4051      22 -69.4037      23 -69.3773      24 -69.4203      25 -69.3912
      26 -69.4096      27 -69.3804      28 -69.3956      29 -69.3962      30 -69.4209
      31 -69.4152      32 -84.0340      33 -84.0548      34 -84.0311      35 -84.0440
      36 -84.0336      37 -84.0201      38 -84.0209      39 -84.0134      40 -84.0184
      41 -84.0409      42 -84.0290      43 -84.0161      44 -83.8714      45 -84.0167
      46 -84.0321      47 -84.0125      48 -83.9995      49 -83.9714      50 -84.0172
      51 -84.0310      52 -84.0273      53 -83.9649      54 -84.0034      55 -84.0253
      56 -84.0317      57 -84.0332      58 -84.0400      59 -84.0127      60 -84.0136
      61 -83.9956      62 -84.0248      63 -84.0073      64 -83.7032      65 -83.6381
      66 -83.6812      67 -83.6945      68 -83.6889      69 -83.6777      70 -83.6867
      71 -83.6709      72 -83.6901      73 -83.6663      74 -83.7266      75 -83.6872
      76 -83.6876      77 -83.6513      78 -83.6860      79 -83.6773      80 -64.7189
      81 -64.7653      82 -64.7529      83 -64.7466      84 -64.6265      85 -64.7532
      86 -64.7634      87 -64.7375      88 -64.7534      89 -64.7638      90 -64.7669
      91 -64.7430      92 -64.7607      93 -64.7515      94 -64.7675      95 -64.7441
      96 -65.5882      97 -65.5385      98 -65.5763      99 -65.5792     100 -65.5721
     101 -65.5660     102 -65.5623     103 -65.5745     104 -65.5806     105 -65.5666
     106 -65.6208     107 -65.5662     108 -65.5712     109 -65.5378     110 -65.5805
     111 -65.5691     112 -64.6376     113 -64.6944     114 -64.6478     115 -64.6332
     116 -64.6608     117 -64.6282     118 -64.6256     119 -64.6489     120 -64.6492
     121 -64.6573     122 -64.6550     123 -64.6490     124 -64.6425     125 -64.6211
     126 -64.6405     127 -64.6420     128 -65.4883     129 -65.4394     130 -65.4522
     131 -65.4606     132 -65.4505     133 -65.4374     134 -65.4519     135 -65.4359
     136 -65.4505     137 -65.4373     138 -65.4975     139 -65.4583     140 -65.4586
     141 -65.4254     142 -65.4260     143 -65.4332     144 -64.7217     145 -64.3728
     146 -64.4116     147 -64.4252     148 -64.4277     149 -64.4128     150 -64.4236
     151 -64.4079     152 -64.4300     153 -64.4114     154 -64.4700     155 -64.4213
     156 -64.4167     157 -64.3975     158 -64.4380     159 -64.4116     160 -65.4559
     161 -65.4747     162 -65.4468     163 -65.4299     164 -65.4439     165 -65.4368
     166 -65.4301     167 -65.4421     168 -65.4634     169 -65.4488     170 -65.4415
     171 -65.4267     172 -65.4104     173 -65.4148     174 -65.4424     175 -65.4312
     176 -64.4009     177 -64.3858     178 -64.7326     179 -64.4011     180 -64.3993
     181 -64.3767     182 -64.4119     183 -64.3964     184 -64.4647     185 -64.3777
     186 -64.3992     187 -64.4013     188 -64.4025     189 -64.3832     190 -64.3927
     191 -64.3882     192 -65.5412     193 -65.5371     194 -65.5154     195 -65.5247
     196 -65.5234     197 -65.5092     198 -65.5228     199 -65.5131     200 -65.5349
     201 -65.5624     202 -65.5284     203 -65.5172     204 -65.5168     205 -65.4523
     206 -65.5045     207 -65.5309     208 -41.6886



 E-fermi :  -0.8798     XC(G=0):  -6.7127     alpha+bet : -9.1957

 Fermi energy:        -1.5362760882

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7885      1.00000
      2     -23.7631      1.00000
      3     -23.7513      1.00000
      4     -23.7458      1.00000
      5     -23.6361      1.00000
      6     -23.6245      1.00000
      7     -23.6102      1.00000
      8     -23.6081      1.00000
      9     -23.3744      1.00000
     10     -23.3426      1.00000
     11     -23.3376      1.00000
     12     -23.3148      1.00000
     13     -23.3054      1.00000
     14     -23.2860      1.00000
     15     -23.2709      1.00000
     16     -23.2516      1.00000
     17     -23.0733      1.00000
     18     -23.0452      1.00000
     19     -23.0355      1.00000
     20     -23.0196      1.00000
     21     -23.0162      1.00000
     22     -23.0106      1.00000
     23     -22.9967      1.00000
     24     -22.9916      1.00000
     25     -22.9911      1.00000
     26     -22.9781      1.00000
     27     -22.9590      1.00000
     28     -22.9560      1.00000
     29     -22.6272      1.00000
     30     -22.5911      1.00000
     31     -22.5776      1.00000
     32     -22.5523      1.00000
     33     -22.4560      1.00000
     34     -22.3867      1.00000
     35     -22.3717      1.00000
     36     -22.3555      1.00000
     37     -22.3505      1.00000
     38     -22.3276      1.00000
     39     -22.3166      1.00000
     40     -22.3115      1.00000
     41     -22.3004      1.00000
     42     -22.2960      1.00000
     43     -22.2780      1.00000
     44     -22.2677      1.00000
     45     -21.8556      1.00000
     46     -21.8547      1.00000
     47     -21.8311      1.00000
     48     -21.8279      1.00000
     49     -21.8245      1.00000
     50     -21.8238      1.00000
     51     -21.8230      1.00000
     52     -21.8193      1.00000
     53     -21.8141      1.00000
     54     -21.8116      1.00000
     55     -21.8100      1.00000
     56     -21.8051      1.00000
     57     -21.8011      1.00000
     58     -21.7981      1.00000
     59     -21.7976      1.00000
     60     -21.7969      1.00000
     61     -21.7938      1.00000
     62     -21.7929      1.00000
     63     -21.7838      1.00000
     64     -21.7740      1.00000
     65     -21.7369      1.00000
     66     -21.5455      1.00000
     67     -21.5033      1.00000
     68     -21.4884      1.00000
     69     -21.4861      1.00000
     70     -21.4678      1.00000
     71     -21.4146      1.00000
     72     -21.4004      1.00000
     73     -21.3906      1.00000
     74     -21.3718      1.00000
     75     -21.3699      1.00000
     76     -21.3557      1.00000
     77     -21.3531      1.00000
     78     -21.3505      1.00000
     79     -21.3433      1.00000
     80     -21.2639      1.00000
     81     -21.2350      1.00000
     82     -21.1760      1.00000
     83     -21.1349      1.00000
     84     -21.1178      1.00000
     85     -21.0994      1.00000
     86     -21.0949      1.00000
     87     -21.0780      1.00000
     88     -21.0610      1.00000
     89     -21.0563      1.00000
     90     -21.0414      1.00000
     91     -21.0328      1.00000
     92     -21.0204      1.00000
     93     -21.0030      1.00000
     94     -20.9954      1.00000
     95     -20.9887      1.00000
     96     -20.9836      1.00000
     97     -20.9807      1.00000
     98     -20.9751      1.00000
     99     -20.9600      1.00000
    100     -20.9509      1.00000
    101     -20.9482      1.00000
    102     -20.9429      1.00000
    103     -20.9349      1.00000
    104     -20.9342      1.00000
    105     -20.9292      1.00000
    106     -20.9260      1.00000
    107     -20.9188      1.00000
    108     -20.9178      1.00000
    109     -20.8985      1.00000
    110     -20.8943      1.00000
    111     -20.8810      1.00000
    112     -20.8525      1.00000
    113     -20.7769      1.00000
    114     -20.7477      1.00000
    115     -20.7393      1.00000
    116     -20.7327      1.00000
    117     -20.7251      1.00000
    118     -20.7215      1.00000
    119     -20.7161      1.00000
    120     -20.7104      1.00000
    121     -20.6462      1.00000
    122     -20.5600      1.00000
    123     -20.5494      1.00000
    124     -20.5488      1.00000
    125     -20.5471      1.00000
    126     -20.5451      1.00000
    127     -20.5402      1.00000
    128     -20.5358      1.00000
    129     -13.7336      1.00000
    130     -13.7124      1.00000
    131     -13.7094      1.00000
    132     -13.7047      1.00000
    133     -13.6983      1.00000
    134     -13.6958      1.00000
    135     -13.6954      1.00000
    136     -13.6915      1.00000
    137     -13.6855      1.00000
    138     -13.6827      1.00000
    139     -13.6813      1.00000
    140     -13.6787      1.00000
    141     -13.6755      1.00000
    142     -13.6735      1.00000
    143     -13.6728      1.00000
    144     -13.6708      1.00000
    145     -13.6636      1.00000
    146     -13.6625      1.00000
    147     -13.6616      1.00000
    148     -13.6602      1.00000
    149     -13.6599      1.00000
    150     -13.6593      1.00000
    151     -13.6554      1.00000
    152     -13.6492      1.00000
    153     -13.6448      1.00000
    154     -13.6423      1.00000
    155     -13.6422      1.00000
    156     -13.6361      1.00000
    157     -13.6341      1.00000
    158     -13.6312      1.00000
    159     -13.6310      1.00000
    160     -13.6292      1.00000
    161     -13.6283      1.00000
    162     -13.6260      1.00000
    163     -13.6241      1.00000
    164     -13.6148      1.00000
    165     -13.6136      1.00000
    166     -13.6105      1.00000
    167     -13.6076      1.00000
    168     -13.5972      1.00000
    169     -13.5897      1.00000
    170     -13.5857      1.00000
    171     -13.5812      1.00000
    172     -13.5806      1.00000
    173     -13.5674      1.00000
    174     -13.5031      1.00000
    175     -13.4804      1.00000
    176     -13.4341      1.00000
    177     -11.7970      1.00000
    178     -11.6832      1.00000
    179     -11.6167      1.00000
    180     -11.5798      1.00000
    181     -11.1960      1.00000
    182     -11.1911      1.00000
    183     -11.0745      1.00000
    184     -11.0619      1.00000
    185     -11.0226      1.00000
    186     -10.9465      1.00000
    187     -10.9416      1.00000
    188     -10.8988      1.00000
    189     -10.8916      1.00000
    190     -10.8332      1.00000
    191     -10.7953      1.00000
    192     -10.7371      1.00000
    193     -10.3983      1.00000
    194     -10.3644      1.00000
    195     -10.3145      1.00000
    196     -10.3004      1.00000
    197     -10.2624      1.00000
    198     -10.2238      1.00000
    199     -10.1787      1.00000
    200     -10.1499      1.00000
    201     -10.0738      1.00000
    202     -10.0473      1.00000
    203     -10.0204      1.00000
    204     -10.0073      1.00000
    205      -9.4632      1.00000
    206      -9.2817      1.00000
    207      -9.1623      1.00000
    208      -9.1453      1.00000
    209      -9.1280      1.00000
    210      -9.1097      1.00000
    211      -9.0922      1.00000
    212      -9.0819      1.00000
    213      -9.0696      1.00000
    214      -9.0293      1.00000
    215      -9.0057      1.00000
    216      -8.9020      1.00000
    217      -8.8626      1.00000
    218      -8.7155      1.00000
    219      -8.6591      1.00000
    220      -8.6280      1.00000
    221      -8.5003      1.00000
    222      -8.4119      1.00000
    223      -8.3075      1.00000
    224      -8.2614      1.00000
    225      -8.2376      1.00000
    226      -8.2313      1.00000
    227      -8.2151      1.00000
    228      -8.2115      1.00000
    229      -8.1928      1.00000
    230      -8.1909      1.00000
    231      -8.1802      1.00000
    232      -8.1513      1.00000
    233      -8.1243      1.00000
    234      -8.1015      1.00000
    235      -8.0870      1.00000
    236      -8.0738      1.00000
    237      -8.0505      1.00000
    238      -8.0327      1.00000
    239      -8.0289      1.00000
    240      -8.0041      1.00000
    241      -7.9819      1.00000
    242      -7.9599      1.00000
    243      -7.9449      1.00000
    244      -7.9110      1.00000
    245      -7.8537      1.00000
    246      -7.8377      1.00000
    247      -7.8306      1.00000
    248      -7.7936      1.00000
    249      -7.7779      1.00000
    250      -7.7628      1.00000
    251      -7.7564      1.00000
    252      -7.6991      1.00000
    253      -7.6820      1.00000
    254      -7.6634      1.00000
    255      -7.6547      1.00000
    256      -7.6316      1.00000
    257      -7.5822      1.00000
    258      -7.3015      1.00000
    259      -7.1289      1.00000
    260      -7.0395      1.00000
    261      -7.0282      1.00000
    262      -7.0211      1.00000
    263      -7.0079      1.00000
    264      -7.0048      1.00000
    265      -6.9883      1.00000
    266      -6.9789      1.00000
    267      -6.9705      1.00000
    268      -6.9670      1.00000
    269      -6.9505      1.00000
    270      -6.8875      1.00000
    271      -6.8790      1.00000
    272      -6.8383      1.00000
    273      -6.8333      1.00000
    274      -6.8270      1.00000
    275      -6.8157      1.00000
    276      -6.8132      1.00000
    277      -6.8052      1.00000
    278      -6.7714      1.00000
    279      -6.7454      1.00000
    280      -6.6814      1.00000
    281      -6.6690      1.00000
    282      -6.6624      1.00000
    283      -6.6550      1.00000
    284      -6.6480      1.00000
    285      -6.6245      1.00000
    286      -6.6123      1.00000
    287      -6.5982      1.00000
    288      -6.5479      1.00000
    289      -6.5295      1.00000
    290      -6.5231      1.00000
    291      -6.5001      1.00000
    292      -6.4908      1.00000
    293      -6.4889      1.00000
    294      -6.4558      1.00000
    295      -6.4277      1.00000
    296      -6.4206      1.00000
    297      -6.3995      1.00000
    298      -6.3754      1.00000
    299      -6.3704      1.00000
    300      -6.3455      1.00000
    301      -6.3333      1.00000
    302      -6.3296      1.00000
    303      -6.3280      1.00000
    304      -6.2772      1.00000
    305      -6.2374      1.00000
    306      -6.2051      1.00000
    307      -6.1243      1.00000
    308      -6.1100      1.00000
    309      -6.0857      1.00000
    310      -6.0056      1.00000
    311      -5.9945      1.00000
    312      -5.9821      1.00000
    313      -5.9714      1.00000
    314      -5.9467      1.00000
    315      -5.8004      1.00000
    316      -5.7588      1.00000
    317      -5.6926      1.00000
    318      -5.6589      1.00000
    319      -5.6336      1.00000
    320      -5.6282      1.00000
    321      -5.6027      1.00000
    322      -5.5940      1.00000
    323      -5.5753      1.00000
    324      -5.5543      1.00000
    325      -5.5401      1.00000
    326      -5.5322      1.00000
    327      -5.5029      1.00000
    328      -5.4795      1.00000
    329      -5.4730      1.00000
    330      -5.4132      1.00000
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    768      12.0127      0.00000
 Fermi energy:        -0.8798231477

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7877      1.00000
      2     -23.7621      1.00000
      3     -23.7499      1.00000
      4     -23.7455      1.00000
      5     -23.6360      1.00000
      6     -23.6231      1.00000
      7     -23.6090      1.00000
      8     -23.6073      1.00000
      9     -23.3729      1.00000
     10     -23.3415      1.00000
     11     -23.3365      1.00000
     12     -23.3142      1.00000
     13     -23.3040      1.00000
     14     -23.2844      1.00000
     15     -23.2698      1.00000
     16     -23.2508      1.00000
     17     -23.0714      1.00000
     18     -23.0447      1.00000
     19     -23.0335      1.00000
     20     -23.0194      1.00000
     21     -23.0156      1.00000
     22     -23.0104      1.00000
     23     -22.9951      1.00000
     24     -22.9913      1.00000
     25     -22.9905      1.00000
     26     -22.9761      1.00000
     27     -22.9578      1.00000
     28     -22.9541      1.00000
     29     -22.6252      1.00000
     30     -22.5901      1.00000
     31     -22.5756      1.00000
     32     -22.5519      1.00000
     33     -22.4546      1.00000
     34     -22.3857      1.00000
     35     -22.3703      1.00000
     36     -22.3551      1.00000
     37     -22.3488      1.00000
     38     -22.3266      1.00000
     39     -22.3154      1.00000
     40     -22.3101      1.00000
     41     -22.2993      1.00000
     42     -22.2954      1.00000
     43     -22.2761      1.00000
     44     -22.2667      1.00000
     45     -21.8562      1.00000
     46     -21.8543      1.00000
     47     -21.8323      1.00000
     48     -21.8277      1.00000
     49     -21.8245      1.00000
     50     -21.8235      1.00000
     51     -21.8222      1.00000
     52     -21.8192      1.00000
     53     -21.8140      1.00000
     54     -21.8116      1.00000
     55     -21.8099      1.00000
     56     -21.8050      1.00000
     57     -21.8008      1.00000
     58     -21.7980      1.00000
     59     -21.7975      1.00000
     60     -21.7968      1.00000
     61     -21.7937      1.00000
     62     -21.7918      1.00000
     63     -21.7824      1.00000
     64     -21.7740      1.00000
     65     -21.7341      1.00000
     66     -21.5436      1.00000
     67     -21.5024      1.00000
     68     -21.4872      1.00000
     69     -21.4837      1.00000
     70     -21.4667      1.00000
     71     -21.4140      1.00000
     72     -21.3999      1.00000
     73     -21.3900      1.00000
     74     -21.3713      1.00000
     75     -21.3697      1.00000
     76     -21.3556      1.00000
     77     -21.3530      1.00000
     78     -21.3503      1.00000
     79     -21.3432      1.00000
     80     -21.2570      1.00000
     81     -21.2201      1.00000
     82     -21.1562      1.00000
     83     -21.1316      1.00000
     84     -21.1152      1.00000
     85     -21.0930      1.00000
     86     -21.0803      1.00000
     87     -21.0702      1.00000
     88     -21.0532      1.00000
     89     -21.0482      1.00000
     90     -21.0351      1.00000
     91     -21.0130      1.00000
     92     -21.0080      1.00000
     93     -20.9974      1.00000
     94     -20.9918      1.00000
     95     -20.9848      1.00000
     96     -20.9787      1.00000
     97     -20.9767      1.00000
     98     -20.9689      1.00000
     99     -20.9574      1.00000
    100     -20.9488      1.00000
    101     -20.9481      1.00000
    102     -20.9397      1.00000
    103     -20.9339      1.00000
    104     -20.9296      1.00000
    105     -20.9278      1.00000
    106     -20.9189      1.00000
    107     -20.9115      1.00000
    108     -20.8942      1.00000
    109     -20.8899      1.00000
    110     -20.8813      1.00000
    111     -20.8769      1.00000
    112     -20.7504      1.00000
    113     -20.7400      1.00000
    114     -20.7336      1.00000
    115     -20.7259      1.00000
    116     -20.7216      1.00000
    117     -20.7164      1.00000
    118     -20.7151      1.00000
    119     -20.7092      1.00000
    120     -20.6808      1.00000
    121     -20.5931      1.00000
    122     -20.5600      1.00000
    123     -20.5493      1.00000
    124     -20.5488      1.00000
    125     -20.5471      1.00000
    126     -20.5451      1.00000
    127     -20.5402      1.00000
    128     -20.5358      1.00000
    129     -13.7335      1.00000
    130     -13.7124      1.00000
    131     -13.7093      1.00000
    132     -13.7047      1.00000
    133     -13.6983      1.00000
    134     -13.6958      1.00000
    135     -13.6955      1.00000
    136     -13.6915      1.00000
    137     -13.6855      1.00000
    138     -13.6827      1.00000
    139     -13.6813      1.00000
    140     -13.6786      1.00000
    141     -13.6755      1.00000
    142     -13.6736      1.00000
    143     -13.6729      1.00000
    144     -13.6708      1.00000
    145     -13.6636      1.00000
    146     -13.6625      1.00000
    147     -13.6613      1.00000
    148     -13.6602      1.00000
    149     -13.6599      1.00000
    150     -13.6593      1.00000
    151     -13.6554      1.00000
    152     -13.6492      1.00000
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    750      11.7379      0.00000
    751      11.7477      0.00000
    752      11.7529      0.00000
    753      11.7934      0.00000
    754      11.8073      0.00000
    755      11.8194      0.00000
    756      11.8325      0.00000
    757      11.8487      0.00000
    758      11.8537      0.00000
    759      11.8776      0.00000
    760      11.8846      0.00000
    761      11.9141      0.00000
    762      11.9285      0.00000
    763      11.9314      0.00000
    764      11.9443      0.00000
    765      11.9506      0.00000
    766      11.9706      0.00000
    767      11.9967      0.00000
    768      12.0180      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
-14.250  -0.001  -0.016 -13.504  -0.001  -0.014   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.274  -0.014  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.014 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.526  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.250  -0.001  -0.016 -13.504  -0.001  -0.014   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.274  -0.014  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.014 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.526  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.885   0.052  -0.154  -0.839  -0.055   0.139   0.015   0.003   0.009  -0.000   0.016  -0.005  -0.008
  0.052   2.752  -0.023  -0.055  -0.722   0.019  -0.050  -0.009  -0.005   0.029  -0.020   0.000  -0.011
 -0.154  -0.023   2.626   0.139   0.019  -0.602   0.025   0.005  -0.010  -0.005  -0.010  -0.027   0.009
 -0.839  -0.055   0.139   0.795   0.059  -0.123  -0.024   0.001  -0.008  -0.001  -0.015   0.004   0.006
 -0.055  -0.722   0.019   0.059   0.697  -0.015   0.075  -0.002   0.005  -0.026   0.017   0.000   0.009
  0.139   0.019  -0.602  -0.123  -0.015   0.583  -0.037   0.001   0.009   0.004   0.008   0.022  -0.006
  0.015  -0.050   0.025  -0.024   0.075  -0.037   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.003  -0.009   0.005   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.010  -0.008   0.005   0.009  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
 -0.000   0.029  -0.005  -0.001  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.020  -0.010  -0.015   0.017   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.027   0.004   0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.008  -0.011   0.009   0.006   0.009  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.002  -0.001   0.000   0.002   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.011
    3        0.023   5.956   0.027   6.006
    4        0.025   5.959   0.028   6.012
    5        0.023   5.957   0.027   6.007
    6        0.024   5.958   0.027   6.009
    7        0.024   5.959   0.028   6.011
    8        0.024   5.957   0.027   6.008
    9        0.023   5.957   0.027   6.007
   10        0.024   5.958   0.027   6.009
   11        0.024   5.957   0.027   6.009
   12        0.024   5.958   0.028   6.011
   13        0.023   5.956   0.027   6.006
   14        0.026   5.962   0.030   6.019
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.475   0.000   0.883
   19        0.408   0.475   0.000   0.883
   20        0.410   0.478   0.000   0.888
   21        0.408   0.476   0.000   0.884
   22        0.408   0.475   0.000   0.884
   23        0.409   0.476   0.000   0.885
   24        0.408   0.474   0.000   0.882
   25        0.409   0.476   0.000   0.885
   26        0.409   0.478   0.000   0.887
   27        0.409   0.477   0.000   0.886
   28        0.408   0.475   0.000   0.883
   29        0.408   0.475   0.000   0.883
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.669   1.044   0.000   1.713
   33        0.668   1.041   0.000   1.710
   34        0.670   1.046   0.000   1.716
   35        0.667   1.038   0.000   1.706
   36        0.669   1.042   0.000   1.711
   37        0.669   1.044   0.000   1.713
   38        0.669   1.044   0.000   1.714
   39        0.670   1.045   0.000   1.715
   40        0.670   1.048   0.000   1.719
   41        0.669   1.043   0.000   1.712
   42        0.669   1.043   0.000   1.712
   43        0.669   1.044   0.000   1.713
   44        0.674   1.053   0.000   1.727
   45        0.669   1.043   0.000   1.712
   46        0.669   1.044   0.000   1.713
   47        0.669   1.043   0.000   1.712
   48        0.672   1.049   0.000   1.722
   49        0.674   1.049   0.000   1.722
   50        0.671   1.045   0.000   1.716
   51        0.669   1.041   0.000   1.710
   52        0.670   1.043   0.000   1.714
   53        0.673   1.050   0.000   1.723
   54        0.671   1.044   0.000   1.715
   55        0.671   1.044   0.000   1.714
   56        0.671   1.044   0.000   1.715
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.713
   59        0.671   1.045   0.000   1.716
   60        0.670   1.043   0.000   1.714
   61        0.670   1.044   0.000   1.714
   62        0.670   1.043   0.000   1.713
   63        0.671   1.045   0.000   1.716
   64        0.675   1.049   0.000   1.724
   65        0.673   1.046   0.000   1.719
   66        0.672   1.043   0.000   1.714
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.713
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.716
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.674   1.048   0.000   1.722
   75        0.672   1.042   0.000   1.714
   76        0.672   1.042   0.000   1.714
   77        0.672   1.044   0.000   1.716
   78        0.672   1.043   0.000   1.715
   79        0.672   1.042   0.000   1.714
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.250
   82        1.551   3.699   0.000   5.250
   83        1.551   3.699   0.000   5.250
   84        1.555   3.648   0.000   5.203
   85        1.551   3.699   0.000   5.250
   86        1.551   3.699   0.000   5.250
   87        1.551   3.699   0.000   5.250
   88        1.551   3.699   0.000   5.249
   89        1.551   3.699   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.550   3.699   0.000   5.249
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.252
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.292
   97        1.552   3.737   0.000   5.289
   98        1.551   3.735   0.000   5.286
   99        1.551   3.732   0.000   5.282
  100        1.551   3.733   0.000   5.284
  101        1.551   3.733   0.000   5.284
  102        1.551   3.734   0.000   5.284
  103        1.551   3.734   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.286
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.283
  111        1.551   3.733   0.000   5.284
  112        1.552   3.708   0.000   5.261
  113        1.556   3.646   0.000   5.202
  114        1.552   3.706   0.000   5.257
  115        1.551   3.705   0.000   5.256
  116        1.551   3.705   0.000   5.257
  117        1.552   3.707   0.000   5.259
  118        1.552   3.707   0.000   5.258
  119        1.551   3.705   0.000   5.257
  120        1.552   3.706   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.552   3.706   0.000   5.257
  123        1.552   3.707   0.000   5.259
  124        1.551   3.704   0.000   5.256
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.255
  127        1.552   3.706   0.000   5.257
  128        1.551   3.756   0.000   5.307
  129        1.549   3.749   0.000   5.298
  130        1.550   3.753   0.000   5.303
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.753   0.000   5.303
  134        1.550   3.752   0.000   5.301
  135        1.550   3.753   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.759   0.000   5.310
  139        1.550   3.752   0.000   5.301
  140        1.550   3.752   0.000   5.302
  141        1.550   3.753   0.000   5.303
  142        1.551   3.756   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.634   0.000   5.192
  145        1.554   3.697   0.000   5.251
  146        1.553   3.690   0.000   5.243
  147        1.553   3.691   0.000   5.244
  148        1.553   3.690   0.000   5.243
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.692   0.000   5.245
  152        1.553   3.691   0.000   5.244
  153        1.553   3.691   0.000   5.244
  154        1.553   3.692   0.000   5.245
  155        1.553   3.691   0.000   5.245
  156        1.553   3.690   0.000   5.243
  157        1.553   3.693   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.733   0.000   5.288
  161        1.554   3.732   0.000   5.286
  162        1.555   3.732   0.000   5.288
  163        1.554   3.731   0.000   5.285
  164        1.555   3.732   0.000   5.287
  165        1.555   3.733   0.000   5.288
  166        1.555   3.734   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.733   0.000   5.288
  169        1.555   3.732   0.000   5.287
  170        1.555   3.732   0.000   5.287
  171        1.555   3.733   0.000   5.288
  172        1.555   3.733   0.000   5.288
  173        1.555   3.733   0.000   5.288
  174        1.555   3.733   0.000   5.288
  175        1.555   3.733   0.000   5.287
  176        1.554   3.698   0.000   5.252
  177        1.553   3.699   0.000   5.253
  178        1.558   3.637   0.000   5.195
  179        1.554   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.252
  181        1.554   3.700   0.000   5.253
  182        1.554   3.698   0.000   5.251
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.253
  185        1.554   3.701   0.000   5.255
  186        1.553   3.698   0.000   5.252
  187        1.554   3.700   0.000   5.254
  188        1.553   3.698   0.000   5.251
  189        1.553   3.697   0.000   5.250
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.293
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.553   3.740   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.295
  199        1.554   3.742   0.000   5.296
  200        1.554   3.741   0.000   5.295
  201        1.553   3.743   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.294
  205        1.555   3.748   0.000   5.303
  206        1.554   3.740   0.000   5.294
  207        1.554   3.741   0.000   5.295
  208        0.452   0.685   5.973   7.110
--------------------------------------------------
tot        237.883 629.146   6.414 873.442



 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  -0.000
    4       -0.000  -0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000  -0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000  -0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20        0.000   0.000   0.000   0.000
   21       -0.000   0.000   0.000  -0.000
   22       -0.000   0.000   0.000  -0.000
   23       -0.000  -0.000   0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29        0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.003   0.005   0.000   0.007
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.003   0.000   0.005
   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        0.007   0.060   0.000   0.067
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.038
  114        0.000  -0.000   0.000  -0.000
  115       -0.000   0.000   0.000   0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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   0.000   0.000   0.000
  143        0.000  -0.000   0.000  -0.000
  144        0.003   0.029   0.000   0.032
  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   0.000   0.000   0.000
  173       -0.000   0.000   0.000   0.000
  174        0.000   0.000   0.000   0.000
  175       -0.000   0.000   0.000   0.000
  176        0.000  -0.000   0.000  -0.000
  177       -0.000  -0.000   0.000  -0.000
  178        0.003   0.006   0.000   0.009
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000  -0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.009   0.047   2.649   2.704
--------------------------------------------------
tot          0.039   0.195   2.649   2.882

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    153.8068: real time    154.6905
    FORNL :  cpu time      0.6516: real time      0.6546
    STRESS:  cpu time      2.0375: real time      2.0476
    FORCOR:  cpu time      0.0316: real time      0.0317
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14322.73955-13284.13024-14482.34798   363.79634  -306.08969   961.36732
  Hartree  8837.73453  9808.10454  8737.57036   234.69102  -203.42950   750.18790
  E(xc)   -3237.37701 -3233.82282 -3236.88483    -1.06147     0.18470     0.05875
  Local  -10576.39843-12559.15725-10300.70941  -600.52113   511.40670 -1707.95219
  n-local  -222.82922  -280.07069  -247.34515    13.55457    -0.80275    -1.30538
  augment   747.49421   752.22475   750.98734    -2.20194     0.32896    -0.57421
  Kinetic 19503.00474 19512.51613 19520.89716    -1.53898    13.74927    -2.04097
  Fock    -3108.50687 -3102.58667 -3108.34642    -1.08267    -1.12759     0.32217
  -------------------------------------------------------------------------------------
  Total     -79.71113   -87.01577   -66.27247     5.63574    14.22010     0.06339
  in kB     -42.13855   -46.00008   -35.03432     2.97928     7.51732     0.03351
  external pressure =      -41.06 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
 -----------------------------------------------------------------------------------------------
   0.367E+01 -.216E+02 0.340E+02   -.395E+01 0.214E+02 -.335E+02   0.218E+00 0.146E+00 -.401E+00
   -.889E+00 -.113E+02 0.234E+02   0.582E+00 0.109E+02 -.230E+02   0.241E+00 0.282E+00 -.325E+00
   -.752E+01 0.188E+02 0.405E+02   0.731E+01 -.191E+02 -.399E+02   0.157E+00 0.212E+00 -.487E+00
   0.179E+01 -.101E+02 0.352E+02   -.205E+01 0.978E+01 -.347E+02   0.204E+00 0.267E+00 -.435E+00
   0.250E+01 -.106E+02 0.355E+02   -.276E+01 0.103E+02 -.349E+02   0.200E+00 0.228E+00 -.440E+00
   0.492E+01 -.606E+01 0.292E+02   -.520E+01 0.576E+01 -.287E+02   0.211E+00 0.229E+00 -.413E+00
   0.364E+01 -.432E+01 0.347E+02   -.400E+01 0.401E+01 -.341E+02   0.281E+00 0.241E+00 -.433E+00
   0.420E+01 -.782E+01 0.332E+02   -.451E+01 0.751E+01 -.326E+02   0.231E+00 0.231E+00 -.417E+00
   0.836E+00 0.387E+01 -.325E+02   -.605E+00 -.353E+01 0.319E+02   -.179E+00 -.256E+00 0.463E+00
   0.844E+00 0.868E+01 -.334E+02   -.601E+00 -.839E+01 0.329E+02   -.187E+00 -.222E+00 0.422E+00
   -.263E+01 0.130E+02 -.319E+02   0.289E+01 -.127E+02 0.313E+02   -.201E+00 -.222E+00 0.461E+00
   -.200E+01 0.856E+01 -.306E+02   0.229E+01 -.824E+01 0.301E+02   -.229E+00 -.248E+00 0.423E+00
   -.604E+01 0.145E+01 -.296E+02   0.635E+01 -.115E+01 0.291E+02   -.236E+00 -.229E+00 0.426E+00
   -.172E+02 0.170E+02 -.696E+02   0.172E+02 -.165E+02 0.686E+02   -.186E-01 -.336E+00 0.768E+00
   -.122E+01 0.116E+02 -.334E+02   0.156E+01 -.113E+02 0.329E+02   -.258E+00 -.262E+00 0.434E+00
   -.413E+01 0.517E+01 -.320E+02   0.439E+01 -.486E+01 0.315E+02   -.197E+00 -.239E+00 0.411E+00
   -.167E+02 -.431E+01 -.650E+01   0.157E+02 0.403E+01 0.563E+01   0.113E+01 0.312E+00 0.903E+00
   -.141E+02 -.757E+01 -.569E+01   0.132E+02 0.683E+01 0.485E+01   0.963E+00 0.851E+00 0.860E+00
   -.143E+02 -.718E+01 -.583E+01   0.134E+02 0.637E+01 0.505E+01   0.974E+00 0.887E+00 0.801E+00
   -.115E+02 -.828E+01 -.307E+01   0.111E+02 0.751E+01 0.254E+01   0.424E+00 0.872E+00 0.550E+00
   -.128E+02 -.720E+01 -.702E+01   0.119E+02 0.653E+01 0.612E+01   0.894E+00 0.739E+00 0.935E+00
   -.136E+02 -.647E+01 -.501E+01   0.128E+02 0.572E+01 0.418E+01   0.917E+00 0.840E+00 0.868E+00
   -.138E+02 -.669E+01 -.558E+01   0.129E+02 0.597E+01 0.481E+01   0.101E+01 0.778E+00 0.833E+00
   0.144E+02 0.782E+01 0.597E+01   -.135E+02 -.708E+01 -.509E+01   -.952E+00 -.810E+00 -.904E+00
   0.138E+02 0.589E+01 0.538E+01   -.130E+02 -.512E+01 -.464E+01   -.884E+00 -.855E+00 -.775E+00
   0.159E+02 0.660E+01 0.101E+02   -.151E+02 -.592E+01 -.941E+01   -.810E+00 -.778E+00 -.739E+00
   0.144E+02 0.103E+02 0.655E+01   -.136E+02 -.941E+01 -.561E+01   -.880E+00 -.999E+00 -.983E+00
   0.137E+02 0.742E+01 0.479E+01   -.128E+02 -.667E+01 -.405E+01   -.102E+01 -.838E+00 -.781E+00
   0.125E+02 0.204E+01 0.289E+01   -.116E+02 -.132E+01 -.203E+01   -.950E+00 -.806E+00 -.891E+00
   0.134E+02 0.757E+01 0.598E+01   -.125E+02 -.680E+01 -.528E+01   -.976E+00 -.857E+00 -.750E+00
   0.134E+02 0.931E+01 0.360E+01   -.125E+02 -.867E+01 -.278E+01   -.103E+01 -.731E+00 -.849E+00
   -.212E+02 -.138E+02 -.212E+02   0.233E+02 0.141E+02 0.207E+02   -.199E+01 -.242E+00 0.583E+00
   -.186E+02 -.177E+02 -.232E+02   0.208E+02 0.181E+02 0.224E+02   -.209E+01 -.365E+00 0.786E+00
   -.252E+02 -.112E+02 -.150E+02   0.272E+02 0.114E+02 0.144E+02   -.196E+01 -.281E+00 0.554E+00
   -.217E+02 -.640E+01 -.247E+02   0.238E+02 0.658E+01 0.240E+02   -.206E+01 -.175E+00 0.686E+00
   -.208E+02 -.118E+02 -.211E+02   0.228E+02 0.121E+02 0.204E+02   -.197E+01 -.228E+00 0.744E+00
   -.204E+02 -.144E+02 -.191E+02   0.225E+02 0.147E+02 0.185E+02   -.204E+01 -.369E+00 0.574E+00
   -.192E+02 -.131E+02 -.188E+02   0.213E+02 0.134E+02 0.181E+02   -.203E+01 -.298E+00 0.715E+00
   -.192E+02 -.105E+02 -.203E+02   0.214E+02 0.108E+02 0.196E+02   -.207E+01 -.347E+00 0.634E+00
   0.275E+02 0.861E+01 0.194E+02   -.300E+02 -.914E+01 -.189E+02   0.249E+01 0.528E+00 -.489E+00
   0.221E+02 0.126E+02 0.208E+02   -.242E+02 -.129E+02 -.200E+02   0.206E+01 0.235E+00 -.841E+00
   0.211E+02 0.141E+02 0.214E+02   -.232E+02 -.144E+02 -.207E+02   0.199E+01 0.312E+00 -.675E+00
   0.211E+02 0.138E+02 0.198E+02   -.231E+02 -.141E+02 -.193E+02   0.195E+01 0.298E+00 -.530E+00
   0.217E+00 0.982E+01 0.235E+02   -.321E+01 -.106E+02 -.224E+02   0.293E+01 0.829E+00 -.112E+01
   0.209E+02 0.114E+02 0.196E+02   -.228E+02 -.117E+02 -.190E+02   0.189E+01 0.314E+00 -.615E+00
   0.207E+02 0.118E+02 0.209E+02   -.227E+02 -.121E+02 -.202E+02   0.199E+01 0.255E+00 -.698E+00
   0.205E+02 0.126E+02 0.199E+02   -.226E+02 -.129E+02 -.193E+02   0.202E+01 0.305E+00 -.678E+00
   -.861E+01 0.435E+01 -.267E+02   0.111E+02 -.443E+01 0.241E+02   -.239E+01 0.101E+00 0.258E+01
   0.625E+01 0.156E+01 -.412E+02   -.310E+01 -.219E+01 0.385E+02   -.309E+01 0.613E+00 0.270E+01
   -.107E+02 0.137E+02 -.278E+02   0.130E+02 -.133E+02 0.250E+02   -.224E+01 -.307E+00 0.271E+01
   -.988E+01 0.998E+01 -.306E+02   0.122E+02 -.974E+01 0.276E+02   -.223E+01 -.238E+00 0.297E+01
   -.945E+01 0.806E+01 -.295E+02   0.117E+02 -.787E+01 0.266E+02   -.221E+01 -.189E+00 0.279E+01
   -.139E+02 0.801E+01 -.338E+02   0.157E+02 -.790E+01 0.304E+02   -.174E+01 -.108E+00 0.334E+01
   -.781E+01 0.115E+02 -.290E+02   0.101E+02 -.112E+02 0.261E+02   -.231E+01 -.297E+00 0.284E+01
   -.872E+01 0.110E+02 -.283E+02   0.110E+02 -.106E+02 0.255E+02   -.220E+01 -.363E+00 0.274E+01
   0.123E+02 -.143E+02 0.304E+02   -.147E+02 0.140E+02 -.276E+02   0.234E+01 0.281E+00 -.282E+01
   0.102E+02 -.991E+01 0.266E+02   -.125E+02 0.970E+01 -.238E+02   0.226E+01 0.221E+00 -.268E+01
   0.104E+02 -.365E+01 0.298E+02   -.127E+02 0.322E+01 -.269E+02   0.230E+01 0.420E+00 -.293E+01
   0.872E+01 -.103E+02 0.312E+02   -.111E+02 0.991E+01 -.286E+02   0.235E+01 0.356E+00 -.265E+01
   0.416E+01 -.178E+02 0.287E+02   -.643E+01 0.173E+02 -.260E+02   0.223E+01 0.512E+00 -.268E+01
   0.840E+01 -.903E+01 0.280E+02   -.108E+02 0.877E+01 -.252E+02   0.230E+01 0.262E+00 -.282E+01
   0.952E+01 -.694E+01 0.297E+02   -.117E+02 0.668E+01 -.269E+02   0.213E+01 0.239E+00 -.280E+01
   0.917E+01 -.101E+02 0.303E+02   -.114E+02 0.984E+01 -.274E+02   0.216E+01 0.254E+00 -.288E+01
   0.281E+01 -.261E+02 0.551E+01   -.596E+01 0.244E+02 -.350E+01   0.307E+01 0.167E+01 -.197E+01
   -.259E+01 -.126E+02 -.166E+02   -.956E+00 0.107E+02 0.190E+02   0.348E+01 0.188E+01 -.233E+01
   -.136E+01 -.177E+02 -.140E+02   -.205E+01 0.157E+02 0.161E+02   0.334E+01 0.204E+01 -.198E+01
   -.117E+01 -.211E+02 -.132E+02   -.239E+01 0.188E+02 0.153E+02   0.354E+01 0.227E+01 -.202E+01
   -.112E+01 -.216E+02 -.128E+02   -.227E+01 0.194E+02 0.148E+02   0.331E+01 0.216E+01 -.199E+01
   0.861E+00 -.186E+02 -.150E+02   -.424E+01 0.164E+02 0.171E+02   0.330E+01 0.212E+01 -.204E+01
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 -----------------------------------------------------------------------------------------------
   0.209E+00 -.255E+01 0.189E+01   -.121E-12 -.426E-12 -.107E-12   -.638E-01 0.223E+01 -.158E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59354      2.64724      4.98654         0.004389     -0.004394      0.003024
      1.59624     -1.03233     11.89444         0.000046     -0.009858      0.004000
      1.80833     10.17424      5.00120        -0.006873     -0.015266      0.010686
     -0.18705      6.48367     11.88209        -0.000773     -0.010008      0.003900
     10.91695      2.62457      5.00235        -0.004237     -0.006307      0.003751
      8.93080     -1.02820     11.87565        -0.003962     -0.004397      0.004512
      9.10278     10.12309      5.01347        -0.001311     -0.003766      0.001812
      7.12506      6.49247     11.85901        -0.004432     -0.010798      0.003826
     -0.05485      1.25178      1.86832         0.001126      0.010663     -0.004411
     -2.02342     -2.41820      8.76643         0.001206      0.005948     -0.005624
     -1.86130      8.75135      1.87217        -0.000673      0.009153     -0.004625
     -3.83222      5.11512      8.75582         0.003180      0.004775     -0.003349
      7.27867      1.23257      1.89586         0.003317      0.008711     -0.007396
      5.30856     -2.37995      8.72376         0.001393      0.009193     -0.001929
      5.47770      8.76509      1.87116         0.005500      0.004748     -0.004526
      3.48086      5.10835      8.76186         0.003056      0.006680     -0.002641
      1.86137     -5.26696     12.34393         0.013181     -0.011248      0.001033
      2.04136      5.94983      5.45853        -0.002187      0.024888     -0.005880
      0.05652      2.29869     12.32733         0.030000     -0.005638     -0.009310
     11.19261     -1.59258      5.44936        -0.016286      0.016734      0.006448
      9.17954     -5.23682     12.33229         0.000771     -0.014368      0.003804
      9.36824      5.94223      5.45368         0.000643      0.005399      0.004441
      7.38010      2.27943     12.33424         0.001394     -0.014719      0.024988
     -0.30214      5.45500      1.42149        -0.018234      0.008250      0.006766
     -2.28141      1.81584      8.30749         0.010074     -0.005252     -0.009905
     -2.12445     12.95783      1.39777         0.025741     -0.024933     -0.005945
     -4.10031      9.29598      8.30820         0.005580      0.000811      0.000558
      7.01761      5.44703      1.43252        -0.022567     -0.004132     -0.005619
      5.04056      1.78563      8.30747        -0.002957      0.000375      0.011856
      5.22562     12.95774      1.42064         0.002018     -0.000206     -0.020504
      3.22601      9.34129      8.30180         0.006287     -0.007885     -0.004739
      3.82856      5.38981      1.16446         0.041418      0.004615      0.011866
      1.84505      1.74375      8.05382        -0.005162     -0.004316      0.013461
      2.03051     12.89180      1.15196        -0.003071     -0.002803     -0.027613
      0.02950      9.29169      8.04362         0.010462     -0.002726     -0.007235
     11.15588      5.38423      1.16884         0.003611      0.015453     -0.004564
      9.19169      1.73851      8.06415         0.007235      0.015574      0.013127
      9.34775     12.90713      1.15494        -0.022133     -0.008456     -0.014911
      7.36445      9.23741      8.06135        -0.002982      0.005168     -0.013378
     -0.28609     -1.50228      5.71305        -0.006993     -0.002792      0.000280
     -2.28018     -5.16709     12.57161         0.031964     -0.008424     -0.004723
     -2.09219      6.01440      5.70809        -0.011668      0.011005      0.000460
     -4.08057      2.33828     12.58446        -0.029355      0.015620     -0.014162
      7.11305     -1.51474      5.72245        -0.006674      0.035855      0.012369
      5.04705     -5.17957     12.59675        -0.018222      0.000106      0.004085
      5.22870      5.99680      5.72040        -0.024268      0.005662     -0.009230
      3.24717      2.35143     12.58353        -0.013367     -0.020012      0.005981
      3.77255      2.41144      1.04742         0.023048      0.017506     -0.009952
      1.75837     -1.26259      8.01722         0.011670     -0.001492     -0.011417
      1.97351      9.92027      1.05787         0.006865      0.039759     -0.005289
     -0.01125      6.29956      7.94297         0.027141      0.002144     -0.019074
     11.10731      2.39950      1.06796        -0.024855      0.010922      0.002734
      9.19020     -1.24643      7.96048        -0.006553      0.005466      0.009003
      9.30063      9.92287      1.06111        -0.016316     -0.010286     -0.028976
      7.31989      6.25881      7.94722         0.017512      0.005500     -0.015243
     -0.23831      1.48194      5.81878         0.007813     -0.015029      0.008294
     -2.22421     -2.18536     12.68593         0.001509      0.008726      0.017196
     -2.05103      8.99739      5.81296         0.011493     -0.009638     -0.001756
     -4.02851      5.31386     12.68266         0.001019     -0.010577      0.001749
      7.09744      1.46102      5.82768         0.007629      0.020948      0.012242
      5.09558     -2.19406     12.70060        -0.009664     -0.000643     -0.010905
      5.27850      8.98351      5.82059        -0.018918     -0.020338      0.026882
      3.29137      5.33397     12.68073         0.010675     -0.034180     -0.007904
      3.63393     -0.20941      2.67459        -0.015934     -0.023515      0.012835
      1.61426     -3.86741      9.63950        -0.010172      0.003986      0.013634
      1.83868      7.31475      2.72711        -0.000448     -0.019046      0.012824
     -0.13921      3.68298      9.60476         0.034298      0.005836      0.008843
     10.96315     -0.21293      2.72702        -0.013414      0.019143     -0.010614
      8.99156     -3.85849      9.61569        -0.023935     -0.009990     -0.016776
      9.16206      7.31085      2.72850        -0.004622      0.019440     -0.014800
      7.18084      3.64657      9.61520         0.002144     -0.004724      0.002255
     -0.09922      4.09075      4.14980         0.027868      0.002451      0.021431
     -2.08207      0.42755     11.02445        -0.003025      0.001238      0.018149
     -1.94845     11.59636      4.12136         0.037105     -0.019883     -0.012578
     -3.88756      7.92839     11.02794         0.015543     -0.015484      0.004203
      7.22209      4.07628      4.15929         0.020161      0.013605     -0.018560
      5.23771      0.41677     11.03523        -0.018751     -0.000228      0.026968
      5.47042     11.58547      4.14211        -0.012526     -0.016595     -0.005244
      3.43678      7.94612     11.02066        -0.026688     -0.026971      0.001340
     -1.79933     -1.95475      5.84132         0.015259      0.005193      0.012103
     -3.80041     -5.61123     12.70459        -0.018230      0.001226     -0.003987
     -3.61427      5.57250      5.83733        -0.000409      0.013003      0.001431
     -5.60338      1.90053     12.71680         0.000978      0.007370     -0.000495
      5.60990     -1.98172      5.90360        -0.035117      0.013610      0.003355
      3.52887     -5.63563     12.73200         0.008396      0.015604     -0.011768
      3.70445      5.56245      5.85174         0.003054      0.001797     -0.004598
      1.72305      1.91742     12.71458        -0.041711      0.018016      0.001191
      5.35213      5.82909      1.03997        -0.009485     -0.008317      0.001869
      3.37345      2.16012      7.92080        -0.008113     -0.011199      0.003777
      3.55569     13.32056      1.03600         0.014305      0.000393     -0.001133
      1.55634      9.72365      7.92486        -0.009896     -0.008620      0.003718
     12.67842      5.82580      1.03791         0.017091     -0.006772      0.005982
     10.70568      2.20473      7.92432        -0.019411     -0.009509     -0.002757
     10.86767     13.34856      1.00954         0.000761      0.013163     -0.003663
      8.88666      9.67019      7.91836         0.001440     -0.007789      0.002872
      3.87839      1.35118      2.26144         0.003542      0.013042     -0.007760
      1.79058     -2.28176      9.27005        -0.003493      0.006088     -0.008503
      2.10270      8.86932      2.28141         0.007334     -0.007515     -0.001592
      0.11499      5.24478      9.16890        -0.006031      0.005088     -0.022187
     11.22252      1.34841      2.29552         0.008739     -0.002401     -0.009986
      9.29204     -2.30511      9.18250        -0.002083      0.003797     -0.015142
      9.41633      8.86956      2.28603         0.009225     -0.009650      0.000316
      7.44930      5.20006      9.16562        -0.001420      0.016507     -0.015204
     -0.36016      2.53417      4.59394        -0.001594     -0.019119      0.016158
     -2.33723     -1.13201     11.46129         0.001689     -0.002803      0.005630
     -2.19510     10.04574      4.58426        -0.023420     -0.030334      0.008114
     -4.16244      6.37344     11.46635         0.002347     -0.005339      0.009304
      6.97269      2.51997      4.60745        -0.002515     -0.019661      0.015537
      4.97362     -1.13854     11.47846        -0.004308     -0.020691      0.009875
      5.18290     10.03299      4.58991        -0.000608      0.035530      0.000015
      3.17340      6.38421     11.45322         0.002424      0.040658     -0.023968
      5.03073      2.31752      0.09771        -0.034133     -0.001089      0.025480
      3.06910     -1.43454      7.14805         0.024085      0.002191     -0.009533
      3.22019      9.85784      0.08779         0.004930     -0.016991      0.008491
      1.23775      6.22175      6.97525        -0.017245     -0.015590      0.003407
     12.35722      2.31643      0.10242         0.010959     -0.004274     -0.002199
     10.43372     -1.33525      6.99015        -0.002156      0.001010      0.004545
     10.55052      9.83887      0.09725         0.011122     -0.002486      0.008608
      8.56606      6.19505      6.97514        -0.017372     -0.005155      0.010899
     -1.48754      1.55665      6.78386         0.010563      0.004903     -0.006894
     -3.47021     -2.10329     13.65725         0.001504      0.000591     -0.005914
     -3.29553      9.06078      6.78583         0.001498      0.013209      0.004627
     -5.27797      5.38032     13.64875         0.004412      0.022535      0.016613
      5.84078      1.52391      6.78631         0.013182     -0.000617      0.003716
      3.85114     -2.11538     13.67223        -0.003844      0.013930      0.006781
      4.02068      9.07536      6.77634         0.011550      0.008374     -0.022691
      2.04153      5.41105     13.64581        -0.001642      0.004719      0.023150
      4.85104     -1.08384      2.06300        -0.008895      0.000681      0.017557
      2.84349     -4.69970      8.97367        -0.015489     -0.000018     -0.002830
      3.04903      6.42867      2.10318        -0.005617     -0.004570     -0.018113
      1.07987      2.80463      8.98370         0.013781     -0.020470     -0.024981
     12.17861     -1.08894      2.09992        -0.008268      0.006912      0.006407
     10.19850     -4.76122      9.01012        -0.005597     -0.000673      0.003159
     10.37567      6.42795      2.10479         0.003491     -0.006736     -0.009468
      8.39920      2.75720      9.01402         0.006480     -0.009581     -0.011140
     -1.31308      4.97530      4.76781         0.007295      0.007037      0.002029
     -3.30438      1.29483     11.64904         0.000565      0.004801      0.016008
      0.47571     -2.53485      4.75505        -0.014329      0.023306     -0.002818
     -5.09590      8.82552     11.64047        -0.026195      0.027883      0.025539
      6.00369      4.95413      4.78066         0.014983     -0.000895     -0.000856
      4.02394      1.30324     11.65178        -0.006924      0.022958      0.008319
      4.28554     12.50040      4.76372         0.022357     -0.046905     -0.018325
      2.22637      8.82264     11.65426        -0.005224      0.013783      0.001711
      3.75608     -0.23079      4.26854         0.032701      0.000553     -0.036628
      1.73132     -3.94990     11.22374         0.001625      0.000937     -0.005864
      1.93304      7.26463      4.31860         0.003753     -0.008862     -0.011482
     -0.05148      3.62210     11.19638         0.005260     -0.006667      0.009023
     11.05135     -0.27262      4.31856         0.006294     -0.013869      0.005590
      9.06028     -3.91183     11.20819         0.000724      0.001589      0.003786
      9.25597      7.26224      4.32033        -0.000277     -0.006866      0.000813
      7.25888      3.60201     11.20741         0.001769      0.016169     -0.015257
     -0.18540      4.13742      2.55776         0.003794      0.001778     -0.005065
     -2.16855      0.49070      9.43397         0.006662      0.006219     -0.015912
     -2.04174     11.63796      2.53249         0.001595     -0.009197      0.008015
     -3.97343      7.97310      9.43569        -0.002773      0.004306     -0.007847
      7.12567      4.12758      2.56730         0.000197      0.000836      0.018304
      5.15239      0.47032      9.44480         0.008582      0.005509     -0.058395
      5.37016     11.63578      2.55000        -0.004287      0.001556      0.013558
      3.34242      8.01545      9.42988        -0.000147      0.001201      0.019698
      3.67992      3.87866      1.72681        -0.006199      0.000187     -0.019320
      1.67033      0.23772      8.62527         0.010279     -0.020892     -0.030380
      1.86754     11.38984      1.73323         0.000532      0.025545      0.001352
     -0.12139      7.77682      8.60211        -0.004629     -0.009047     -0.003407
     11.00921      3.87379      1.73474         0.007876     -0.007950     -0.007052
      9.08789      0.22518      8.63024        -0.002222     -0.001896     -0.013569
      9.20191     11.39789      1.72180         0.012015      0.029051      0.006240
      7.21414      7.72669      8.62530        -0.000295      0.005463     -0.011371
     -0.13635      0.00819      5.15190         0.008448      0.020085      0.010399
     -2.13264     -3.65506     12.00968        -0.001434     -0.021844      0.009675
     -1.94075      7.52546      5.14336         0.000543     -0.005088      0.019393
     -3.92588      3.84452     12.00958        -0.012623     -0.019829      0.018542
      7.22520     -0.00367      5.15031        -0.008193      0.021066      0.012713
      5.18651     -3.66784     12.03488         0.004878     -0.024553      0.007524
      5.37666      7.50771      5.15874         0.002910     -0.002934      0.009735
      3.39890      3.86048     12.01499        -0.005297     -0.017983      0.006115
      1.30722      4.55078      4.73244        -0.025995     -0.009304     -0.016847
     -0.68035      0.89905     11.60600         0.003285     -0.006409     -0.004005
     -0.52742     12.04835      4.68527        -0.095363      0.004619     -0.029005
     -2.47876      8.37321     11.61590        -0.013874      0.000438     -0.007681
      8.62995      4.54453      4.72993        -0.007552      0.002218     -0.002879
      6.64306      0.87935     11.61419         0.027940      0.000382      0.001527
      6.88357     12.03006      4.71978        -0.002135      0.016129      0.006158
      4.84333      8.40176     11.60321         0.019002      0.014110      0.001368
      2.22517     -0.68489      2.11947        -0.003621      0.009236      0.008307
      0.21631     -4.34716      9.05725         0.013217     -0.008067     -0.009983
      0.43037      6.85461      2.15043        -0.005716     -0.017665     -0.007813
     -1.54188      3.21581      9.02455        -0.016450     -0.004863      0.002410
      9.55765     -0.67544      2.14470         0.008010     -0.006700      0.002231
      7.58482     -4.30331      9.02137         0.021866      0.013879      0.008056
      7.75350      6.84632      2.15692         0.010761     -0.007272      0.004419
      5.77725      3.18595      9.02918         0.001861     -0.004376     -0.007740
      1.16104      1.77687      6.58203        -0.011905     -0.011716     -0.006263
     -0.82557     -1.88973     13.45105        -0.009353     -0.007152     -0.001188
     -0.65339      9.31673      6.56900        -0.008304     -0.011644      0.009887
     -2.62619      5.61057     13.44002         0.001340     -0.017622     -0.013315
      8.48912      1.76576      6.60147         0.002584     -0.007942      0.012387
      6.49681     -1.89562     13.45832         0.011557     -0.002433      0.012755
      6.67033      9.27401      6.59538         0.005672     -0.000099      0.013731
      4.68452      5.63556     13.44701         0.022130      0.014184      0.025275
      2.37553      2.11757      0.28399        -0.012327      0.003579     -0.022766
      0.40207     -1.54286      7.17987        -0.019308      0.005574      0.002532
      0.57518      9.62027      0.29739        -0.005261     -0.013114     -0.018259
     -1.40588      5.98719      7.17826         0.006679      0.000014      0.000721
      9.70996      2.09792      0.30576         0.007466      0.007428     -0.002384
      7.80819     -1.53496      7.18335        -0.005401      0.005218      0.022261
      7.90254      9.62676      0.29640         0.001803      0.007532     -0.002360
      5.91999      5.96128      7.18740         0.007730      0.002852      0.012095
      3.84328     -1.56524      5.48776         0.056159      0.020550      0.061341
 -----------------------------------------------------------------------------------
    total drift:                                0.031005      0.019755      0.002676


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.83961950 eV

  energy  without entropy=    -2156.83961950  energy(sigma->0) =    -2156.83961950

 d Force = 0.1318640E-02[ 0.149E-03, 0.249E-02]  d Energy = 0.1320215E-02-0.158E-05
 d Force =-0.1999191E+01[-0.200E+01,-0.200E+01]  d Ewald  =-0.1999190E+01-0.101E-06


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


    POTLOK:  cpu time      1.5776: real time      1.5839


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




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


    WAVPRE:  cpu time      5.5529: real time      6.7847
    FEWALD:  cpu time      0.0106: real time      0.0106
    ORTHCH:  cpu time      0.6703: real time      0.6738
    POTLOK:  cpu time      1.5755: real time      1.5827
    EDDIAG:  cpu time     81.5564: real time     82.0605
    CHARGE:  cpu time      0.2248: real time      0.2257
 writing wavefunctions
     LOOP+:  cpu time   4528.2506: real time   4562.8273


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




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


    POTLOK:  cpu time      0.0573: real time      0.0577
    SETDIJ:  cpu time      1.5219: real time      1.5283
    TRIAL :  cpu time     83.7560: real time     84.2175
    CORREC:  cpu time     83.8449: real time     84.2841
    CHARGE:  cpu time      0.2244: real time      0.2254
    --------------------------------------------
      LOOP:  cpu time    169.4199: real time    170.3283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5619979E-01  (-0.4702918E-01)
 number of electron    1125.0000055 magnetization       2.9999998
 augmentation part      144.4717812 magnetization       2.2126451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42086.76029929
  -Hartree energ DENC   =    -27384.20666994
  -exchange      EXHF   =      4798.99201417
  -V(xc)+E(xc)   XCENC  =      1949.62858106
  PAW double counting   =    316769.97741657  -315939.36925961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.42909187
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.78341874 eV

  energy without entropy =    -2156.78341874  energy(sigma->0) =    -2156.78341874
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0568: real time      0.0572
    SETDIJ:  cpu time      1.5221: real time      1.5286
    TRIAL :  cpu time     83.9738: real time     84.3841
    CORREC:  cpu time     83.7161: real time     84.1408
    CHARGE:  cpu time      0.2228: real time      0.2240
    --------------------------------------------
      LOOP:  cpu time    169.4928: real time    170.3384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4702918E-01  (-0.8821718E-02)
 number of electron    1125.0000055 magnetization       2.9999998
 augmentation part      144.4715367 magnetization       2.2122443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42086.76029929
  -Hartree energ DENC   =    -27385.57394648
  -exchange      EXHF   =      4799.00391239
  -V(xc)+E(xc)   XCENC  =      1949.63629086
  PAW double counting   =    316789.15026454  -315958.53963520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.13092490
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83044792 eV

  energy without entropy =    -2156.83044792  energy(sigma->0) =    -2156.83044792
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0560: real time      0.0564
    SETDIJ:  cpu time      1.5201: real time      1.5264
    TRIAL :  cpu time     83.8705: real time     84.2934
    CORREC:  cpu time    106.6247: real time    111.0183
    CHARGE:  cpu time      0.2235: real time      0.2245
    --------------------------------------------
      LOOP:  cpu time    192.3066: real time    197.1333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8821671E-02  (-0.1212698E-02)
 number of electron    1125.0000055 magnetization       2.9999998
 augmentation part      144.4720383 magnetization       2.2122909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42086.76029929
  -Hartree energ DENC   =    -27385.18330278
  -exchange      EXHF   =      4798.99399551
  -V(xc)+E(xc)   XCENC  =      1949.62934921
  PAW double counting   =    316796.48924137  -315965.87339686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.51874691
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83926959 eV

  energy without entropy =    -2156.83926959  energy(sigma->0) =    -2156.83926959
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0555: real time      0.0558
    SETDIJ:  cpu time      1.5226: real time      1.5283
    TRIAL :  cpu time     84.0995: real time     84.5064
    CORREC:  cpu time     83.9896: real time     84.3812
    CHARGE:  cpu time      0.2223: real time      0.2233
    --------------------------------------------
      LOOP:  cpu time    169.8934: real time    170.7080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1212700E-02  (-0.2346634E-03)
 number of electron    1125.0000055 magnetization       2.9999998
 augmentation part      144.4720184 magnetization       2.2122936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42086.76029929
  -Hartree energ DENC   =    -27385.12865364
  -exchange      EXHF   =      4798.99950831
  -V(xc)+E(xc)   XCENC  =      1949.63157957
  PAW double counting   =    316795.80400911  -315965.19187145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.57864506
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84048229 eV

  energy without entropy =    -2156.84048229  energy(sigma->0) =    -2156.84048229
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0550: real time      0.0553
    SETDIJ:  cpu time      1.5211: real time      1.5269
    TRIAL :  cpu time     83.9440: real time     84.3454
    CORREC:  cpu time     84.0167: real time     84.4087
    CHARGE:  cpu time      0.2229: real time      0.2243
    --------------------------------------------
      LOOP:  cpu time    169.7606: real time    170.5737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2346627E-03  (-0.6052638E-04)
 number of electron    1125.0000055 magnetization       2.9999998
 augmentation part      144.4720623 magnetization       2.2123307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42086.76029929
  -Hartree energ DENC   =    -27385.16389684
  -exchange      EXHF   =      4799.00421691
  -V(xc)+E(xc)   XCENC  =      1949.63338807
  PAW double counting   =    316794.10225775  -315963.48680027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.55347345
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84071696 eV

  energy without entropy =    -2156.84071696  energy(sigma->0) =    -2156.84071696
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0546
    SETDIJ:  cpu time      1.5205: real time      1.5262
    TRIAL :  cpu time     83.9535: real time     84.3540
    CORREC:  cpu time     84.0328: real time     84.4680
    CHARGE:  cpu time      0.2273: real time      0.2283
    --------------------------------------------
      LOOP:  cpu time    169.7895: real time    170.6555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6052641E-04  (-0.2125182E-04)
 number of electron    1125.0000055 magnetization       2.9999998
 augmentation part      144.4720264 magnetization       2.2123219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42086.76029929
  -Hartree energ DENC   =    -27385.16483736
  -exchange      EXHF   =      4799.00399856
  -V(xc)+E(xc)   XCENC  =      1949.63306527
  PAW double counting   =    316793.22166773  -315962.60801330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.55024926
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84077748 eV

  energy without entropy =    -2156.84077748  energy(sigma->0) =    -2156.84077748
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0558
    SETDIJ:  cpu time      1.5231: real time      1.5287
    TRIAL :  cpu time     84.0266: real time     84.4287
    CORREC:  cpu time     84.1047: real time     84.5052
    CHARGE:  cpu time      0.2238: real time      0.2248
    --------------------------------------------
      LOOP:  cpu time    169.9456: real time    170.7681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2125206E-04  (-0.9335110E-05)
 number of electron    1125.0000055 magnetization       2.9999998
 augmentation part      144.4719947 magnetization       2.2122948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42086.76029929
  -Hartree energ DENC   =    -27385.15493155
  -exchange      EXHF   =      4799.00339098
  -V(xc)+E(xc)   XCENC  =      1949.63261693
  PAW double counting   =    316793.07386052  -315962.46048262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.55884388
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84079874 eV

  energy without entropy =    -2156.84079874  energy(sigma->0) =    -2156.84079874
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0555
    SETDIJ:  cpu time      1.5201: real time      1.5260
    TRIAL :  cpu time     83.9884: real time     84.3869
    CORREC:  cpu time     84.0335: real time     84.4397
    CHARGE:  cpu time      0.2237: real time      0.2247
    --------------------------------------------
      LOOP:  cpu time    169.8220: real time    170.6426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9334897E-05  (-0.4730907E-05)
 number of electron    1125.0000055 magnetization       2.9999998
 augmentation part      144.4720434 magnetization       2.2122897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42086.76029929
  -Hartree energ DENC   =    -27385.15244667
  -exchange      EXHF   =      4799.00376168
  -V(xc)+E(xc)   XCENC  =      1949.63269385
  PAW double counting   =    316793.13656699  -315962.52255952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.56241529
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84080807 eV

  energy without entropy =    -2156.84080807  energy(sigma->0) =    -2156.84080807
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0560
    SETDIJ:  cpu time      1.5228: real time      1.5285
    TRIAL :  cpu time     83.9822: real time     84.3763
    CORREC:  cpu time     92.0537: real time     94.0953
    CHARGE:  cpu time      0.2265: real time      0.2275
    --------------------------------------------
      LOOP:  cpu time    177.8419: real time    180.2968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4731186E-05  (-0.2462404E-05)
 number of electron    1125.0000055 magnetization       2.9999998
 augmentation part      144.4720664 magnetization       2.2122805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42086.76029929
  -Hartree energ DENC   =    -27385.15234321
  -exchange      EXHF   =      4799.00408080
  -V(xc)+E(xc)   XCENC  =      1949.63280636
  PAW double counting   =    316793.07858314  -315962.46513645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.56239432
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84081280 eV

  energy without entropy =    -2156.84081280  energy(sigma->0) =    -2156.84081280
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0558
    SETDIJ:  cpu time      1.5220: real time      1.5277
    TRIAL :  cpu time     83.8902: real time     84.3004
    CORREC:  cpu time     83.9794: real time     84.3987
    CHARGE:  cpu time      0.2271: real time      0.2281
    --------------------------------------------
      LOOP:  cpu time    169.6752: real time    170.5242

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2462282E-05  (-0.1371943E-05)
 number of electron    1125.0000055 magnetization       2.9999998
 augmentation part      144.4720570 magnetization       2.2122664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42086.76029929
  -Hartree energ DENC   =    -27385.15178518
  -exchange      EXHF   =      4799.00418045
  -V(xc)+E(xc)   XCENC  =      1949.63281785
  PAW double counting   =    316792.87574990  -315962.26245785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.56291131
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84081526 eV

  energy without entropy =    -2156.84081526  energy(sigma->0) =    -2156.84081526
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0548
    SETDIJ:  cpu time      1.5242: real time      1.5298
    TRIAL :  cpu time     84.0705: real time     84.4915
    CORREC:  cpu time     84.0347: real time     84.4483
    CHARGE:  cpu time      0.2248: real time      0.2258
    --------------------------------------------
      LOOP:  cpu time    169.9097: real time    170.7636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1372013E-05  (-0.9881878E-06)
 number of electron    1125.0000055 magnetization       2.9999998
 augmentation part      144.4720543 magnetization       2.2122554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42086.76029929
  -Hartree energ DENC   =    -27385.15083317
  -exchange      EXHF   =      4799.00409269
  -V(xc)+E(xc)   XCENC  =      1949.63275484
  PAW double counting   =    316792.71440905  -315962.10096168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.56386924
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84081664 eV

  energy without entropy =    -2156.84081664  energy(sigma->0) =    -2156.84081664
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0561: real time      0.0564
    SETDIJ:  cpu time      1.5230: real time      1.5287
    TRIAL :  cpu time     84.1004: real time     84.5251
    CORREC:  cpu time     84.0282: real time     84.4430
    CHARGE:  cpu time      0.2242: real time      0.2252
    --------------------------------------------
      LOOP:  cpu time    169.9330: real time    170.7864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9884716E-06  (-0.1089323E-05)
 number of electron    1125.0000055 magnetization       2.9999998
 augmentation part      144.4720545 magnetization       2.2122397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42086.76029929
  -Hartree energ DENC   =    -27385.15049472
  -exchange      EXHF   =      4799.00395388
  -V(xc)+E(xc)   XCENC  =      1949.63269233
  PAW double counting   =    316792.66832231  -315962.05500793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.56387436
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84081762 eV

  energy without entropy =    -2156.84081762  energy(sigma->0) =    -2156.84081762
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0552
    SETDIJ:  cpu time      1.5208: real time      1.5265
    TRIAL :  cpu time     84.6782: real time     85.1039
    CORREC:  cpu time     84.0911: real time     84.5098
    CHARGE:  cpu time      0.2227: real time      0.2237
    --------------------------------------------
      LOOP:  cpu time    170.5686: real time    171.4323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1089396E-05  (-0.1384894E-05)
 number of electron    1125.0000055 magnetization       2.9999998
 augmentation part      144.4720551 magnetization       2.2122148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42086.76029929
  -Hartree energ DENC   =    -27385.15069805
  -exchange      EXHF   =      4799.00389316
  -V(xc)+E(xc)   XCENC  =      1949.63267176
  PAW double counting   =    316792.68887549  -315962.07560694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.56354502
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84081871 eV

  energy without entropy =    -2156.84081871  energy(sigma->0) =    -2156.84081871
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0563
    SETDIJ:  cpu time      1.5200: real time      1.5262
    TRIAL :  cpu time     84.1628: real time     84.5807
    CORREC:  cpu time     84.1503: real time     84.5952
    CHARGE:  cpu time      0.2232: real time      0.2242
    --------------------------------------------
      LOOP:  cpu time    170.1132: real time    171.0027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1384989E-05  (-0.1623039E-05)
 number of electron    1125.0000055 magnetization       2.9999998
 augmentation part      144.4720640 magnetization       2.2121907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42086.76029929
  -Hartree energ DENC   =    -27385.15190522
  -exchange      EXHF   =      4799.00396738
  -V(xc)+E(xc)   XCENC  =      1949.63270968
  PAW double counting   =    316792.68776436  -315962.07430231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.56264486
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84082010 eV

  energy without entropy =    -2156.84082010  energy(sigma->0) =    -2156.84082010
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0541: real time      0.0544
    SETDIJ:  cpu time      1.5209: real time      1.5271
    TRIAL :  cpu time     84.0256: real time     84.4414
    CORREC:  cpu time     84.1887: real time     84.6168
    CHARGE:  cpu time      0.2250: real time      0.2260
    --------------------------------------------
      LOOP:  cpu time    170.0259: real time    170.8799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1623126E-05  (-0.1544451E-05)
 number of electron    1125.0000055 magnetization       2.9999998
 augmentation part      144.4720581 magnetization       2.2121722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42086.76029929
  -Hartree energ DENC   =    -27385.15273968
  -exchange      EXHF   =      4799.00387955
  -V(xc)+E(xc)   XCENC  =      1949.63267771
  PAW double counting   =    316792.67766278  -315962.06433433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.56155863
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84082172 eV

  energy without entropy =    -2156.84082172  energy(sigma->0) =    -2156.84082172
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0553
    SETDIJ:  cpu time      1.5233: real time      1.5291
    TRIAL :  cpu time     84.1065: real time     84.5526
    CORREC:  cpu time     84.3655: real time     84.7857
    CHARGE:  cpu time      0.2245: real time      0.2256
    --------------------------------------------
      LOOP:  cpu time    170.2758: real time    171.1617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1544354E-05  (-0.1329712E-05)
 number of electron    1125.0000055 magnetization       2.9999998
 augmentation part      144.4720356 magnetization       2.2121600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42086.76029929
  -Hartree energ DENC   =    -27385.15259370
  -exchange      EXHF   =      4799.00367007
  -V(xc)+E(xc)   XCENC  =      1949.63258432
  PAW double counting   =    316792.72735895  -315962.11416331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.56127047
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84082327 eV

  energy without entropy =    -2156.84082327  energy(sigma->0) =    -2156.84082327
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0546: real time      0.0550
    SETDIJ:  cpu time      1.5221: real time      1.5279
    TRIAL :  cpu time     83.9759: real time     84.4142
    CORREC:  cpu time     84.3697: real time     84.7865
    CHARGE:  cpu time      0.2264: real time      0.2277
    --------------------------------------------
      LOOP:  cpu time    170.1604: real time    171.0248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1329791E-05  (-0.1078741E-05)
 number of electron    1125.0000055 magnetization       2.9999998
 augmentation part      144.4720368 magnetization       2.2121561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42086.76029929
  -Hartree energ DENC   =    -27385.15237391
  -exchange      EXHF   =      4799.00359996
  -V(xc)+E(xc)   XCENC  =      1949.63254547
  PAW double counting   =    316792.82042647  -315962.20704770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.56156575
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84082460 eV

  energy without entropy =    -2156.84082460  energy(sigma->0) =    -2156.84082460
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0546
    SETDIJ:  cpu time      1.5224: real time      1.5280
    TRIAL :  cpu time     84.0633: real time     84.4993
    CORREC:  cpu time     84.3242: real time     84.7100
    CHARGE:  cpu time      0.2237: real time      0.2247
    --------------------------------------------
      LOOP:  cpu time    170.2005: real time    171.0353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1078629E-05  (-0.9301768E-06)
 number of electron    1125.0000055 magnetization       2.9999998
 augmentation part      144.4720483 magnetization       2.2121578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42086.76029929
  -Hartree energ DENC   =    -27385.15227881
  -exchange      EXHF   =      4799.00364519
  -V(xc)+E(xc)   XCENC  =      1949.63256577
  PAW double counting   =    316792.88332066  -315962.27002131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.56164804
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84082567 eV

  energy without entropy =    -2156.84082567  energy(sigma->0) =    -2156.84082567
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0554
    SETDIJ:  cpu time      1.5218: real time      1.5276
    TRIAL :  cpu time     83.9900: real time     84.4388
    CORREC:  cpu time     84.8549: real time     85.3060
    EDDIAG:  cpu time     82.3245: real time     82.7734
    CHARGE:  cpu time      0.2724: real time      0.2737
    --------------------------------------------
      LOOP:  cpu time    253.0198: real time    254.3881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9305113E-06  (-0.9440892E-06)
 number of electron    1125.0000055 magnetization       2.9999998
 augmentation part      144.4720467 magnetization       2.2121617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42086.76029929
  -Hartree energ DENC   =    -27385.15195828
  -exchange      EXHF   =      4799.00364908
  -V(xc)+E(xc)   XCENC  =      1949.63258552
  PAW double counting   =    316792.83807422  -315962.22494931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.56184535
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84082661 eV

  energy without entropy =    -2156.84082661  energy(sigma->0) =    -2156.84082661
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9198


 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  -6.4458       2  -6.3477       3  -6.4131       4  -6.3623       5  -6.4130
       6  -6.3805       7  -6.3679       8  -6.3901       9  -6.4225      10  -6.3673
      11  -6.3968      12  -6.3662      13  -6.4120      14  -6.2065      15  -6.3951
      16  -6.4098      17 -69.3430      18 -69.4022      19 -69.4021      20 -69.3663
      21 -69.4003      22 -69.4033      23 -69.3787      24 -69.4179      25 -69.3895
      26 -69.4083      27 -69.3788      28 -69.3980      29 -69.3960      30 -69.4204
      31 -69.4187      32 -84.0347      33 -84.0553      34 -84.0310      35 -84.0450
      36 -84.0340      37 -84.0177      38 -84.0191      39 -84.0120      40 -84.0149
      41 -84.0360      42 -84.0275      43 -84.0153      44 -83.8756      45 -84.0171
      46 -84.0329      47 -84.0177      48 -83.9966      49 -83.9734      50 -84.0179
      51 -84.0310      52 -84.0256      53 -83.9637      54 -84.0051      55 -84.0232
      56 -84.0286      57 -84.0305      58 -84.0388      59 -84.0137      60 -84.0125
      61 -83.9976      62 -84.0250      63 -84.0105      64 -83.7006      65 -83.6389
      66 -83.6818      67 -83.6966      68 -83.6868      69 -83.6762      70 -83.6870
      71 -83.6712      72 -83.6887      73 -83.6661      74 -83.7217      75 -83.6884
      76 -83.6871      77 -83.6555      78 -83.6841      79 -83.6772      80 -64.7154
      81 -64.7607      82 -64.7534      83 -64.7480      84 -64.6342      85 -64.7561
      86 -64.7659      87 -64.7433      88 -64.7563      89 -64.7633      90 -64.7662
      91 -64.7455      92 -64.7613      93 -64.7497      94 -64.7651      95 -64.7433
      96 -65.5858      97 -65.5396      98 -65.5759      99 -65.5810     100 -65.5709
     101 -65.5663     102 -65.5655     103 -65.5734     104 -65.5779     105 -65.5662
     106 -65.6209     107 -65.5670     108 -65.5715     109 -65.5426     110 -65.5797
     111 -65.5706     112 -64.6381     113 -64.6990     114 -64.6494     115 -64.6350
     116 -64.6573     117 -64.6262     118 -64.6273     119 -64.6493     120 -64.6467
     121 -64.6539     122 -64.6538     123 -64.6485     124 -64.6418     125 -64.6226
     126 -64.6431     127 -64.6436     128 -65.4870     129 -65.4396     130 -65.4508
     131 -65.4627     132 -65.4480     133 -65.4359     134 -65.4521     135 -65.4351
     136 -65.4484     137 -65.4376     138 -65.4946     139 -65.4565     140 -65.4583
     141 -65.4295     142 -65.4253     143 -65.4342     144 -64.7195     145 -64.3747
     146 -64.4147     147 -64.4284     148 -64.4254     149 -64.4095     150 -64.4231
     151 -64.4077     152 -64.4273     153 -64.4103     154 -64.4661     155 -64.4217
     156 -64.4175     157 -64.3990     158 -64.4368     159 -64.4130     160 -65.4542
     161 -65.4749     162 -65.4473     163 -65.4291     164 -65.4425     165 -65.4351
     166 -65.4302     167 -65.4394     168 -65.4585     169 -65.4451     170 -65.4400
     171 -65.4260     172 -65.4107     173 -65.4156     174 -65.4438     175 -65.4363
     176 -64.4012     177 -64.3861     178 -64.7265     179 -64.4034     180 -64.3994
     181 -64.3791     182 -64.4098     183 -64.3941     184 -64.4625     185 -64.3775
     186 -64.3989     187 -64.3995     188 -64.4018     189 -64.3851     190 -64.3930
     191 -64.3879     192 -65.5407     193 -65.5363     194 -65.5160     195 -65.5259
     196 -65.5232     197 -65.5097     198 -65.5226     199 -65.5135     200 -65.5324
     201 -65.5606     202 -65.5278     203 -65.5164     204 -65.5172     205 -65.4536
     206 -65.5081     207 -65.5304     208 -41.6887



 E-fermi :  -0.8798     XC(G=0):  -6.7127     alpha+bet : -9.1957

 Fermi energy:        -1.5362417600

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7882      1.00000
      2     -23.7624      1.00000
      3     -23.7510      1.00000
      4     -23.7470      1.00000
      5     -23.6358      1.00000
      6     -23.6241      1.00000
      7     -23.6106      1.00000
      8     -23.6089      1.00000
      9     -23.3740      1.00000
     10     -23.3425      1.00000
     11     -23.3373      1.00000
     12     -23.3155      1.00000
     13     -23.3048      1.00000
     14     -23.2855      1.00000
     15     -23.2708      1.00000
     16     -23.2521      1.00000
     17     -23.0730      1.00000
     18     -23.0454      1.00000
     19     -23.0351      1.00000
     20     -23.0194      1.00000
     21     -23.0160      1.00000
     22     -23.0112      1.00000
     23     -22.9969      1.00000
     24     -22.9925      1.00000
     25     -22.9905      1.00000
     26     -22.9774      1.00000
     27     -22.9595      1.00000
     28     -22.9562      1.00000
     29     -22.6269      1.00000
     30     -22.5913      1.00000
     31     -22.5770      1.00000
     32     -22.5530      1.00000
     33     -22.4558      1.00000
     34     -22.3866      1.00000
     35     -22.3706      1.00000
     36     -22.3562      1.00000
     37     -22.3502      1.00000
     38     -22.3279      1.00000
     39     -22.3163      1.00000
     40     -22.3112      1.00000
     41     -22.2999      1.00000
     42     -22.2966      1.00000
     43     -22.2782      1.00000
     44     -22.2681      1.00000
     45     -21.8541      1.00000
     46     -21.8533      1.00000
     47     -21.8298      1.00000
     48     -21.8273      1.00000
     49     -21.8248      1.00000
     50     -21.8233      1.00000
     51     -21.8220      1.00000
     52     -21.8180      1.00000
     53     -21.8137      1.00000
     54     -21.8112      1.00000
     55     -21.8097      1.00000
     56     -21.8079      1.00000
     57     -21.8007      1.00000
     58     -21.7995      1.00000
     59     -21.7975      1.00000
     60     -21.7966      1.00000
     61     -21.7937      1.00000
     62     -21.7930      1.00000
     63     -21.7837      1.00000
     64     -21.7763      1.00000
     65     -21.7371      1.00000
     66     -21.5455      1.00000
     67     -21.5033      1.00000
     68     -21.4886      1.00000
     69     -21.4857      1.00000
     70     -21.4676      1.00000
     71     -21.4136      1.00000
     72     -21.4014      1.00000
     73     -21.3901      1.00000
     74     -21.3711      1.00000
     75     -21.3704      1.00000
     76     -21.3568      1.00000
     77     -21.3534      1.00000
     78     -21.3509      1.00000
     79     -21.3446      1.00000
     80     -21.2639      1.00000
     81     -21.2348      1.00000
     82     -21.1767      1.00000
     83     -21.1359      1.00000
     84     -21.1183      1.00000
     85     -21.0995      1.00000
     86     -21.0949      1.00000
     87     -21.0781      1.00000
     88     -21.0610      1.00000
     89     -21.0570      1.00000
     90     -21.0416      1.00000
     91     -21.0332      1.00000
     92     -21.0199      1.00000
     93     -21.0033      1.00000
     94     -20.9953      1.00000
     95     -20.9885      1.00000
     96     -20.9842      1.00000
     97     -20.9808      1.00000
     98     -20.9754      1.00000
     99     -20.9605      1.00000
    100     -20.9510      1.00000
    101     -20.9487      1.00000
    102     -20.9429      1.00000
    103     -20.9363      1.00000
    104     -20.9343      1.00000
    105     -20.9293      1.00000
    106     -20.9262      1.00000
    107     -20.9191      1.00000
    108     -20.9186      1.00000
    109     -20.8986      1.00000
    110     -20.8947      1.00000
    111     -20.8819      1.00000
    112     -20.8554      1.00000
    113     -20.7755      1.00000
    114     -20.7468      1.00000
    115     -20.7398      1.00000
    116     -20.7332      1.00000
    117     -20.7255      1.00000
    118     -20.7216      1.00000
    119     -20.7159      1.00000
    120     -20.7108      1.00000
    121     -20.6434      1.00000
    122     -20.5583      1.00000
    123     -20.5500      1.00000
    124     -20.5494      1.00000
    125     -20.5474      1.00000
    126     -20.5459      1.00000
    127     -20.5400      1.00000
    128     -20.5361      1.00000
    129     -13.7333      1.00000
    130     -13.7105      1.00000
    131     -13.7086      1.00000
    132     -13.7045      1.00000
    133     -13.6993      1.00000
    134     -13.6983      1.00000
    135     -13.6957      1.00000
    136     -13.6891      1.00000
    137     -13.6865      1.00000
    138     -13.6849      1.00000
    139     -13.6798      1.00000
    140     -13.6780      1.00000
    141     -13.6765      1.00000
    142     -13.6759      1.00000
    143     -13.6729      1.00000
    144     -13.6723      1.00000
    145     -13.6638      1.00000
    146     -13.6632      1.00000
    147     -13.6614      1.00000
    148     -13.6613      1.00000
    149     -13.6604      1.00000
    150     -13.6591      1.00000
    151     -13.6538      1.00000
    152     -13.6505      1.00000
    153     -13.6446      1.00000
    154     -13.6418      1.00000
    155     -13.6396      1.00000
    156     -13.6386      1.00000
    157     -13.6343      1.00000
    158     -13.6323      1.00000
    159     -13.6319      1.00000
    160     -13.6305      1.00000
    161     -13.6282      1.00000
    162     -13.6266      1.00000
    163     -13.6255      1.00000
    164     -13.6163      1.00000
    165     -13.6149      1.00000
    166     -13.6128      1.00000
    167     -13.6059      1.00000
    168     -13.5969      1.00000
    169     -13.5891      1.00000
    170     -13.5859      1.00000
    171     -13.5821      1.00000
    172     -13.5804      1.00000
    173     -13.5699      1.00000
    174     -13.5048      1.00000
    175     -13.4822      1.00000
    176     -13.4358      1.00000
    177     -11.7970      1.00000
    178     -11.6830      1.00000
    179     -11.6167      1.00000
    180     -11.5800      1.00000
    181     -11.1959      1.00000
    182     -11.1912      1.00000
    183     -11.0742      1.00000
    184     -11.0624      1.00000
    185     -11.0227      1.00000
    186     -10.9463      1.00000
    187     -10.9415      1.00000
    188     -10.8984      1.00000
    189     -10.8924      1.00000
    190     -10.8328      1.00000
    191     -10.7953      1.00000
    192     -10.7372      1.00000
    193     -10.3982      1.00000
    194     -10.3645      1.00000
    195     -10.3144      1.00000
    196     -10.3009      1.00000
    197     -10.2624      1.00000
    198     -10.2238      1.00000
    199     -10.1787      1.00000
    200     -10.1497      1.00000
    201     -10.0738      1.00000
    202     -10.0478      1.00000
    203     -10.0199      1.00000
    204     -10.0077      1.00000
    205      -9.4635      1.00000
    206      -9.2817      1.00000
    207      -9.1621      1.00000
    208      -9.1454      1.00000
    209      -9.1279      1.00000
    210      -9.1101      1.00000
    211      -9.0924      1.00000
    212      -9.0818      1.00000
    213      -9.0702      1.00000
    214      -9.0292      1.00000
    215      -9.0061      1.00000
    216      -8.9018      1.00000
    217      -8.8633      1.00000
    218      -8.7153      1.00000
    219      -8.6586      1.00000
    220      -8.6283      1.00000
    221      -8.5004      1.00000
    222      -8.4121      1.00000
    223      -8.3073      1.00000
    224      -8.2612      1.00000
    225      -8.2378      1.00000
    226      -8.2308      1.00000
    227      -8.2148      1.00000
    228      -8.2119      1.00000
    229      -8.1927      1.00000
    230      -8.1920      1.00000
    231      -8.1807      1.00000
    232      -8.1513      1.00000
    233      -8.1250      1.00000
    234      -8.1017      1.00000
    235      -8.0868      1.00000
    236      -8.0736      1.00000
    237      -8.0508      1.00000
    238      -8.0325      1.00000
    239      -8.0287      1.00000
    240      -8.0048      1.00000
    241      -7.9824      1.00000
    242      -7.9600      1.00000
    243      -7.9445      1.00000
    244      -7.9106      1.00000
    245      -7.8543      1.00000
    246      -7.8381      1.00000
    247      -7.8302      1.00000
    248      -7.7936      1.00000
    249      -7.7777      1.00000
    250      -7.7624      1.00000
    251      -7.7566      1.00000
    252      -7.6991      1.00000
    253      -7.6816      1.00000
    254      -7.6639      1.00000
    255      -7.6546      1.00000
    256      -7.6319      1.00000
    257      -7.5825      1.00000
    258      -7.3032      1.00000
    259      -7.1287      1.00000
    260      -7.0392      1.00000
    261      -7.0285      1.00000
    262      -7.0217      1.00000
    263      -7.0082      1.00000
    264      -7.0047      1.00000
    265      -6.9883      1.00000
    266      -6.9788      1.00000
    267      -6.9708      1.00000
    268      -6.9677      1.00000
    269      -6.9504      1.00000
    270      -6.8875      1.00000
    271      -6.8795      1.00000
    272      -6.8387      1.00000
    273      -6.8336      1.00000
    274      -6.8272      1.00000
    275      -6.8161      1.00000
    276      -6.8135      1.00000
    277      -6.8055      1.00000
    278      -6.7715      1.00000
    279      -6.7455      1.00000
    280      -6.6813      1.00000
    281      -6.6698      1.00000
    282      -6.6622      1.00000
    283      -6.6547      1.00000
    284      -6.6484      1.00000
    285      -6.6252      1.00000
    286      -6.6128      1.00000
    287      -6.5986      1.00000
    288      -6.5479      1.00000
    289      -6.5296      1.00000
    290      -6.5229      1.00000
    291      -6.5002      1.00000
    292      -6.4912      1.00000
    293      -6.4896      1.00000
    294      -6.4559      1.00000
    295      -6.4273      1.00000
    296      -6.4207      1.00000
    297      -6.3993      1.00000
    298      -6.3757      1.00000
    299      -6.3703      1.00000
    300      -6.3459      1.00000
    301      -6.3339      1.00000
    302      -6.3299      1.00000
    303      -6.3287      1.00000
    304      -6.2774      1.00000
    305      -6.2375      1.00000
    306      -6.2051      1.00000
    307      -6.1251      1.00000
    308      -6.1097      1.00000
    309      -6.0855      1.00000
    310      -6.0058      1.00000
    311      -5.9941      1.00000
    312      -5.9824      1.00000
    313      -5.9714      1.00000
    314      -5.9470      1.00000
    315      -5.8006      1.00000
    316      -5.7587      1.00000
    317      -5.6924      1.00000
    318      -5.6589      1.00000
    319      -5.6337      1.00000
    320      -5.6285      1.00000
    321      -5.6029      1.00000
    322      -5.5941      1.00000
    323      -5.5751      1.00000
    324      -5.5544      1.00000
    325      -5.5413      1.00000
    326      -5.5322      1.00000
    327      -5.5034      1.00000
    328      -5.4789      1.00000
    329      -5.4728      1.00000
    330      -5.4132      1.00000
    331      -5.3807      1.00000
    332      -5.3697      1.00000
    333      -5.3281      1.00000
    334      -5.2954      1.00000
    335      -5.2636      1.00000
    336      -5.2299      1.00000
    337      -5.2010      1.00000
    338      -5.1930      1.00000
    339      -5.1791      1.00000
    340      -5.1692      1.00000
    341      -5.1629      1.00000
    342      -5.1510      1.00000
    343      -5.1496      1.00000
    344      -5.1371      1.00000
    345      -5.1266      1.00000
    346      -5.1086      1.00000
    347      -5.0939      1.00000
    348      -5.0828      1.00000
    349      -5.0505      1.00000
    350      -5.0236      1.00000
    351      -5.0188      1.00000
    352      -5.0024      1.00000
    353      -4.9920      1.00000
    354      -4.9871      1.00000
    355      -4.9745      1.00000
    356      -4.9680      1.00000
    357      -4.9524      1.00000
    358      -4.9450      1.00000
    359      -4.9321      1.00000
    360      -4.9106      1.00000
    361      -4.9007      1.00000
    362      -4.8850      1.00000
    363      -4.8739      1.00000
    364      -4.8496      1.00000
    365      -4.8374      1.00000
    366      -4.8193      1.00000
    367      -4.8025      1.00000
    368      -4.7986      1.00000
    369      -4.7846      1.00000
    370      -4.7628      1.00000
    371      -4.7427      1.00000
    372      -4.7307      1.00000
    373      -4.7133      1.00000
    374      -4.6909      1.00000
    375      -4.6871      1.00000
    376      -4.6797      1.00000
    377      -4.6716      1.00000
    378      -4.6665      1.00000
    379      -4.6522      1.00000
    380      -4.6392      1.00000
    381      -4.6317      1.00000
    382      -4.6272      1.00000
    383      -4.6066      1.00000
    384      -4.5985      1.00000
    385      -4.5868      1.00000
    386      -4.5819      1.00000
    387      -4.5711      1.00000
    388      -4.5551      1.00000
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    767      11.9986      0.00000
    768      12.0124      0.00000
 Fermi energy:        -0.8797980948

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7874      1.00000
      2     -23.7615      1.00000
      3     -23.7495      1.00000
      4     -23.7467      1.00000
      5     -23.6357      1.00000
      6     -23.6226      1.00000
      7     -23.6101      1.00000
      8     -23.6074      1.00000
      9     -23.3725      1.00000
     10     -23.3414      1.00000
     11     -23.3362      1.00000
     12     -23.3149      1.00000
     13     -23.3034      1.00000
     14     -23.2841      1.00000
     15     -23.2697      1.00000
     16     -23.2512      1.00000
     17     -23.0711      1.00000
     18     -23.0449      1.00000
     19     -23.0330      1.00000
     20     -23.0192      1.00000
     21     -23.0154      1.00000
     22     -23.0109      1.00000
     23     -22.9955      1.00000
     24     -22.9919      1.00000
     25     -22.9901      1.00000
     26     -22.9752      1.00000
     27     -22.9589      1.00000
     28     -22.9538      1.00000
     29     -22.6249      1.00000
     30     -22.5903      1.00000
     31     -22.5749      1.00000
     32     -22.5525      1.00000
     33     -22.4543      1.00000
     34     -22.3855      1.00000
     35     -22.3692      1.00000
     36     -22.3558      1.00000
     37     -22.3484      1.00000
     38     -22.3268      1.00000
     39     -22.3150      1.00000
     40     -22.3098      1.00000
     41     -22.2989      1.00000
     42     -22.2960      1.00000
     43     -22.2765      1.00000
     44     -22.2669      1.00000
     45     -21.8546      1.00000
     46     -21.8529      1.00000
     47     -21.8309      1.00000
     48     -21.8272      1.00000
     49     -21.8248      1.00000
     50     -21.8228      1.00000
     51     -21.8216      1.00000
     52     -21.8179      1.00000
     53     -21.8136      1.00000
     54     -21.8111      1.00000
     55     -21.8095      1.00000
     56     -21.8078      1.00000
     57     -21.8004      1.00000
     58     -21.7994      1.00000
     59     -21.7974      1.00000
     60     -21.7965      1.00000
     61     -21.7936      1.00000
     62     -21.7918      1.00000
     63     -21.7824      1.00000
     64     -21.7763      1.00000
     65     -21.7343      1.00000
     66     -21.5436      1.00000
     67     -21.5024      1.00000
     68     -21.4873      1.00000
     69     -21.4835      1.00000
     70     -21.4663      1.00000
     71     -21.4129      1.00000
     72     -21.4009      1.00000
     73     -21.3895      1.00000
     74     -21.3706      1.00000
     75     -21.3702      1.00000
     76     -21.3567      1.00000
     77     -21.3533      1.00000
     78     -21.3506      1.00000
     79     -21.3445      1.00000
     80     -21.2570      1.00000
     81     -21.2200      1.00000
     82     -21.1557      1.00000
     83     -21.1326      1.00000
     84     -21.1157      1.00000
     85     -21.0928      1.00000
     86     -21.0803      1.00000
     87     -21.0696      1.00000
     88     -21.0534      1.00000
     89     -21.0485      1.00000
     90     -21.0348      1.00000
     91     -21.0132      1.00000
     92     -21.0076      1.00000
     93     -20.9980      1.00000
     94     -20.9920      1.00000
     95     -20.9843      1.00000
     96     -20.9794      1.00000
     97     -20.9775      1.00000
     98     -20.9681      1.00000
     99     -20.9579      1.00000
    100     -20.9486      1.00000
    101     -20.9484      1.00000
    102     -20.9396      1.00000
    103     -20.9351      1.00000
    104     -20.9296      1.00000
    105     -20.9274      1.00000
    106     -20.9197      1.00000
    107     -20.9117      1.00000
    108     -20.8950      1.00000
    109     -20.8895      1.00000
    110     -20.8821      1.00000
    111     -20.8782      1.00000
    112     -20.7496      1.00000
    113     -20.7404      1.00000
    114     -20.7341      1.00000
    115     -20.7262      1.00000
    116     -20.7217      1.00000
    117     -20.7170      1.00000
    118     -20.7156      1.00000
    119     -20.7104      1.00000
    120     -20.6830      1.00000
    121     -20.5902      1.00000
    122     -20.5583      1.00000
    123     -20.5500      1.00000
    124     -20.5494      1.00000
    125     -20.5474      1.00000
    126     -20.5459      1.00000
    127     -20.5400      1.00000
    128     -20.5361      1.00000
    129     -13.7332      1.00000
    130     -13.7104      1.00000
    131     -13.7085      1.00000
    132     -13.7045      1.00000
    133     -13.6993      1.00000
    134     -13.6984      1.00000
    135     -13.6957      1.00000
    136     -13.6891      1.00000
    137     -13.6865      1.00000
    138     -13.6849      1.00000
    139     -13.6798      1.00000
    140     -13.6780      1.00000
    141     -13.6766      1.00000
    142     -13.6760      1.00000
    143     -13.6729      1.00000
    144     -13.6723      1.00000
    145     -13.6638      1.00000
    146     -13.6632      1.00000
    147     -13.6614      1.00000
    148     -13.6611      1.00000
    149     -13.6604      1.00000
    150     -13.6590      1.00000
    151     -13.6538      1.00000
    152     -13.6505      1.00000
    153     -13.6446      1.00000
    154     -13.6418      1.00000
    155     -13.6396      1.00000
    156     -13.6385      1.00000
    157     -13.6343      1.00000
    158     -13.6323      1.00000
    159     -13.6320      1.00000
    160     -13.6305      1.00000
    161     -13.6282      1.00000
    162     -13.6266      1.00000
    163     -13.6255      1.00000
    164     -13.6163      1.00000
    165     -13.6149      1.00000
    166     -13.6128      1.00000
    167     -13.6059      1.00000
    168     -13.5969      1.00000
    169     -13.5891      1.00000
    170     -13.5859      1.00000
    171     -13.5821      1.00000
    172     -13.5804      1.00000
    173     -13.5699      1.00000
    174     -13.5045      1.00000
    175     -13.4815      1.00000
    176     -13.4353      1.00000
    177     -11.7948      1.00000
    178     -11.6797      1.00000
    179     -11.6122      1.00000
    180     -11.5750      1.00000
    181     -11.1940      1.00000
    182     -11.1878      1.00000
    183     -11.0658      1.00000
    184     -11.0620      1.00000
    185     -11.0192      1.00000
    186     -10.9409      1.00000
    187     -10.9353      1.00000
    188     -10.8950      1.00000
    189     -10.8887      1.00000
    190     -10.8275      1.00000
    191     -10.7900      1.00000
    192     -10.7296      1.00000
    193     -10.3889      1.00000
    194     -10.3577      1.00000
    195     -10.3111      1.00000
    196     -10.2932      1.00000
    197     -10.2597      1.00000
    198     -10.2213      1.00000
    199     -10.1753      1.00000
    200     -10.1435      1.00000
    201     -10.0644      1.00000
    202     -10.0422      1.00000
    203     -10.0109      1.00000
    204     -10.0063      1.00000
    205      -9.4593      1.00000
    206      -9.2731      1.00000
    207      -9.1444      1.00000
    208      -9.1369      1.00000
    209      -9.1189      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
-14.250  -0.001  -0.016 -13.504  -0.001  -0.014   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.274  -0.014  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.014 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.526  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.250  -0.001  -0.016 -13.504  -0.001  -0.014   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.274  -0.014  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.014 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.526  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.885   0.052  -0.154  -0.838  -0.055   0.139   0.015   0.003   0.009  -0.000   0.016  -0.005  -0.008
  0.052   2.753  -0.023  -0.055  -0.723   0.019  -0.050  -0.009  -0.005   0.029  -0.020   0.001  -0.011
 -0.154  -0.023   2.626   0.139   0.019  -0.602   0.025   0.005  -0.010  -0.005  -0.010  -0.027   0.009
 -0.838  -0.055   0.139   0.795   0.058  -0.123  -0.024   0.001  -0.008  -0.001  -0.015   0.004   0.006
 -0.055  -0.723   0.019   0.058   0.698  -0.015   0.075  -0.002   0.005  -0.026   0.017  -0.000   0.009
  0.139   0.019  -0.602  -0.123  -0.015   0.583  -0.037   0.001   0.009   0.004   0.008   0.022  -0.007
  0.015  -0.050   0.025  -0.024   0.075  -0.037   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.003  -0.009   0.005   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.010  -0.008   0.005   0.009  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
 -0.000   0.029  -0.005  -0.001  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.020  -0.010  -0.015   0.017   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.008  -0.011   0.009   0.006   0.009  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.002  -0.001   0.000   0.002   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.011
    3        0.023   5.956   0.027   6.006
    4        0.025   5.959   0.028   6.012
    5        0.023   5.957   0.027   6.007
    6        0.024   5.958   0.027   6.009
    7        0.024   5.959   0.028   6.011
    8        0.024   5.957   0.027   6.008
    9        0.023   5.957   0.027   6.007
   10        0.024   5.958   0.027   6.009
   11        0.024   5.957   0.027   6.009
   12        0.024   5.958   0.028   6.011
   13        0.023   5.956   0.027   6.006
   14        0.026   5.963   0.031   6.019
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.475   0.000   0.883
   19        0.408   0.475   0.000   0.883
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.884
   22        0.408   0.476   0.000   0.884
   23        0.409   0.476   0.000   0.885
   24        0.408   0.474   0.000   0.882
   25        0.409   0.476   0.000   0.885
   26        0.409   0.478   0.000   0.887
   27        0.409   0.477   0.000   0.887
   28        0.408   0.475   0.000   0.883
   29        0.408   0.475   0.000   0.883
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.669   1.043   0.000   1.713
   33        0.668   1.041   0.000   1.710
   34        0.670   1.046   0.000   1.716
   35        0.667   1.038   0.000   1.706
   36        0.669   1.042   0.000   1.711
   37        0.669   1.044   0.000   1.713
   38        0.670   1.044   0.000   1.714
   39        0.670   1.045   0.000   1.715
   40        0.670   1.048   0.000   1.719
   41        0.669   1.043   0.000   1.712
   42        0.669   1.043   0.000   1.712
   43        0.670   1.044   0.000   1.714
   44        0.674   1.053   0.000   1.727
   45        0.669   1.043   0.000   1.712
   46        0.669   1.044   0.000   1.713
   47        0.669   1.043   0.000   1.712
   48        0.672   1.050   0.000   1.722
   49        0.674   1.048   0.000   1.722
   50        0.671   1.045   0.000   1.716
   51        0.669   1.041   0.000   1.711
   52        0.670   1.043   0.000   1.714
   53        0.673   1.050   0.000   1.723
   54        0.671   1.045   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.044   0.000   1.715
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.713
   59        0.671   1.045   0.000   1.716
   60        0.670   1.044   0.000   1.714
   61        0.670   1.044   0.000   1.714
   62        0.670   1.043   0.000   1.714
   63        0.671   1.045   0.000   1.716
   64        0.675   1.049   0.000   1.724
   65        0.673   1.046   0.000   1.719
   66        0.672   1.043   0.000   1.714
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.713
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.674   1.048   0.000   1.723
   75        0.672   1.042   0.000   1.714
   76        0.672   1.042   0.000   1.714
   77        0.672   1.044   0.000   1.716
   78        0.672   1.043   0.000   1.716
   79        0.672   1.042   0.000   1.714
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.250
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.250
   84        1.555   3.648   0.000   5.203
   85        1.551   3.699   0.000   5.250
   86        1.551   3.699   0.000   5.250
   87        1.551   3.699   0.000   5.250
   88        1.551   3.699   0.000   5.249
   89        1.551   3.699   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.550   3.699   0.000   5.249
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.252
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.292
   97        1.552   3.737   0.000   5.289
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.282
  100        1.551   3.733   0.000   5.284
  101        1.551   3.733   0.000   5.284
  102        1.551   3.734   0.000   5.285
  103        1.551   3.734   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.286
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.283
  111        1.551   3.733   0.000   5.284
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.552   3.706   0.000   5.258
  115        1.551   3.705   0.000   5.257
  116        1.551   3.705   0.000   5.257
  117        1.552   3.707   0.000   5.260
  118        1.552   3.707   0.000   5.258
  119        1.551   3.705   0.000   5.257
  120        1.552   3.706   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.552   3.706   0.000   5.258
  123        1.552   3.707   0.000   5.259
  124        1.551   3.704   0.000   5.256
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.257
  128        1.551   3.757   0.000   5.307
  129        1.549   3.749   0.000   5.298
  130        1.550   3.753   0.000   5.303
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.753   0.000   5.304
  134        1.550   3.752   0.000   5.301
  135        1.550   3.753   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.759   0.000   5.310
  139        1.550   3.752   0.000   5.301
  140        1.550   3.752   0.000   5.302
  141        1.550   3.753   0.000   5.303
  142        1.551   3.756   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.634   0.000   5.192
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.690   0.000   5.243
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.244
  153        1.553   3.691   0.000   5.244
  154        1.553   3.692   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.690   0.000   5.243
  157        1.553   3.693   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.733   0.000   5.288
  161        1.554   3.732   0.000   5.286
  162        1.555   3.732   0.000   5.288
  163        1.554   3.731   0.000   5.285
  164        1.555   3.732   0.000   5.287
  165        1.555   3.733   0.000   5.288
  166        1.555   3.734   0.000   5.289
  167        1.555   3.733   0.000   5.288
  168        1.555   3.733   0.000   5.288
  169        1.555   3.733   0.000   5.287
  170        1.555   3.732   0.000   5.287
  171        1.555   3.733   0.000   5.288
  172        1.555   3.733   0.000   5.288
  173        1.555   3.733   0.000   5.288
  174        1.555   3.733   0.000   5.288
  175        1.555   3.733   0.000   5.288
  176        1.554   3.698   0.000   5.252
  177        1.553   3.699   0.000   5.253
  178        1.558   3.637   0.000   5.195
  179        1.554   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.252
  181        1.554   3.700   0.000   5.253
  182        1.554   3.697   0.000   5.251
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.253
  185        1.554   3.701   0.000   5.255
  186        1.553   3.698   0.000   5.252
  187        1.554   3.700   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.293
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.553   3.740   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.295
  199        1.554   3.742   0.000   5.296
  200        1.554   3.742   0.000   5.296
  201        1.553   3.743   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.294
  205        1.555   3.748   0.000   5.303
  206        1.554   3.740   0.000   5.294
  207        1.554   3.741   0.000   5.295
  208        0.452   0.685   5.974   7.111
--------------------------------------------------
tot        237.883 629.154   6.414 873.451



 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  -0.000
    4        0.000   0.000   0.000   0.000
    5       -0.000   0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000  -0.000   0.000   0.000
   16       -0.000   0.000   0.000   0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000   0.000   0.000  -0.000
   23       -0.000   0.000   0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000  -0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000   0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000  -0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.003   0.005   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.003   0.000   0.005
   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        0.007   0.060   0.000   0.067
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.038
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000   0.000   0.000   0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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   0.000   0.000   0.000
  143        0.000  -0.000   0.000  -0.000
  144        0.003   0.029   0.000   0.032
  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   0.000   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        0.004   0.006   0.000   0.010
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207        0.000  -0.000   0.000   0.000
  208        0.009   0.047   2.648   2.703
--------------------------------------------------
tot          0.039   0.195   2.648   2.882

    FORLOC:  cpu time      0.0166: real time      0.0166
    FORHF :  cpu time    153.3455: real time    154.1093
    FORNL :  cpu time      0.6586: real time      0.6617
    STRESS:  cpu time      2.0366: real time      2.0467
    FORCOR:  cpu time      0.0316: real time      0.0318
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14320.48513-13286.40222-14480.53496   364.73194  -305.34925   961.17468
  Hartree  8839.26630  9806.84443  8739.04047   235.30540  -202.77811   750.37954
  E(xc)   -3237.39671 -3233.83897 -3236.89927    -1.06329     0.18300     0.06084
  Local  -10580.08353-12555.73620-10303.98010  -602.08866   510.01071 -1707.97510
  n-local  -222.77949  -279.98751  -247.35364    13.57075    -0.76199    -1.33296
  augment   747.48162   752.25879   750.98369    -2.19061     0.32987    -0.58040
  Kinetic 19503.06482 19512.67554 19521.01244    -1.54743    13.73493    -2.02772
  Fock    -3108.51032 -3102.66952 -3108.34541    -1.09990    -1.13976     0.32973
  -------------------------------------------------------------------------------------
  Total     -79.53597   -86.94919   -66.17032     5.61819    14.22941     0.02861
  in kB     -42.04596   -45.96488   -34.98032     2.97001     7.52224     0.01512
  external pressure =      -41.00 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
 -----------------------------------------------------------------------------------------------
   0.369E+01 -.217E+02 0.340E+02   -.397E+01 0.215E+02 -.335E+02   0.217E+00 0.150E+00 -.401E+00
   -.926E+00 -.115E+02 0.235E+02   0.616E+00 0.111E+02 -.230E+02   0.243E+00 0.285E+00 -.325E+00
   -.745E+01 0.184E+02 0.406E+02   0.725E+01 -.187E+02 -.400E+02   0.154E+00 0.219E+00 -.487E+00
   0.172E+01 -.103E+02 0.354E+02   -.198E+01 0.989E+01 -.348E+02   0.205E+00 0.269E+00 -.438E+00
   0.240E+01 -.107E+02 0.355E+02   -.266E+01 0.104E+02 -.350E+02   0.199E+00 0.232E+00 -.439E+00
   0.484E+01 -.616E+01 0.293E+02   -.511E+01 0.586E+01 -.287E+02   0.210E+00 0.233E+00 -.416E+00
   0.380E+01 -.444E+01 0.347E+02   -.415E+01 0.413E+01 -.342E+02   0.279E+00 0.242E+00 -.434E+00
   0.413E+01 -.793E+01 0.332E+02   -.443E+01 0.762E+01 -.327E+02   0.230E+00 0.230E+00 -.417E+00
   0.814E+00 0.403E+01 -.326E+02   -.585E+00 -.369E+01 0.320E+02   -.177E+00 -.260E+00 0.465E+00
   0.757E+00 0.883E+01 -.335E+02   -.517E+00 -.854E+01 0.329E+02   -.185E+00 -.225E+00 0.425E+00
   -.267E+01 0.131E+02 -.319E+02   0.293E+01 -.128E+02 0.313E+02   -.202E+00 -.227E+00 0.461E+00
   -.198E+01 0.866E+01 -.307E+02   0.227E+01 -.835E+01 0.301E+02   -.229E+00 -.249E+00 0.424E+00
   -.599E+01 0.158E+01 -.297E+02   0.630E+01 -.128E+01 0.292E+02   -.235E+00 -.229E+00 0.425E+00
   -.172E+02 0.173E+02 -.697E+02   0.172E+02 -.168E+02 0.687E+02   -.174E-01 -.340E+00 0.769E+00
   -.119E+01 0.116E+02 -.335E+02   0.152E+01 -.113E+02 0.330E+02   -.256E+00 -.262E+00 0.432E+00
   -.409E+01 0.531E+01 -.321E+02   0.436E+01 -.500E+01 0.316E+02   -.198E+00 -.241E+00 0.414E+00
   -.167E+02 -.425E+01 -.653E+01   0.157E+02 0.398E+01 0.566E+01   0.112E+01 0.311E+00 0.910E+00
   -.141E+02 -.751E+01 -.570E+01   0.132E+02 0.677E+01 0.486E+01   0.960E+00 0.839E+00 0.861E+00
   -.143E+02 -.711E+01 -.585E+01   0.134E+02 0.631E+01 0.507E+01   0.952E+00 0.880E+00 0.803E+00
   -.115E+02 -.819E+01 -.299E+01   0.111E+02 0.743E+01 0.246E+01   0.435E+00 0.865E+00 0.543E+00
   -.128E+02 -.718E+01 -.701E+01   0.119E+02 0.650E+01 0.612E+01   0.891E+00 0.748E+00 0.934E+00
   -.137E+02 -.645E+01 -.503E+01   0.128E+02 0.571E+01 0.419E+01   0.918E+00 0.840E+00 0.870E+00
   -.138E+02 -.671E+01 -.557E+01   0.128E+02 0.599E+01 0.480E+01   0.101E+01 0.794E+00 0.821E+00
   0.144E+02 0.778E+01 0.598E+01   -.135E+02 -.705E+01 -.510E+01   -.943E+00 -.813E+00 -.915E+00
   0.138E+02 0.585E+01 0.541E+01   -.130E+02 -.509E+01 -.467E+01   -.896E+00 -.851E+00 -.784E+00
   0.159E+02 0.648E+01 0.102E+02   -.151E+02 -.581E+01 -.947E+01   -.820E+00 -.762E+00 -.751E+00
   0.144E+02 0.103E+02 0.657E+01   -.136E+02 -.936E+01 -.563E+01   -.884E+00 -.995E+00 -.985E+00
   0.137E+02 0.736E+01 0.480E+01   -.128E+02 -.661E+01 -.405E+01   -.101E+01 -.832E+00 -.778E+00
   0.125E+02 0.197E+01 0.292E+01   -.116E+02 -.124E+01 -.204E+01   -.960E+00 -.797E+00 -.904E+00
   0.134E+02 0.756E+01 0.592E+01   -.125E+02 -.679E+01 -.522E+01   -.974E+00 -.858E+00 -.738E+00
   0.134E+02 0.925E+01 0.360E+01   -.125E+02 -.860E+01 -.279E+01   -.103E+01 -.726E+00 -.848E+00
   -.212E+02 -.139E+02 -.212E+02   0.233E+02 0.142E+02 0.207E+02   -.200E+01 -.243E+00 0.580E+00
   -.186E+02 -.177E+02 -.232E+02   0.207E+02 0.180E+02 0.225E+02   -.209E+01 -.377E+00 0.783E+00
   -.252E+02 -.112E+02 -.151E+02   0.272E+02 0.115E+02 0.145E+02   -.195E+01 -.277E+00 0.560E+00
   -.217E+02 -.647E+01 -.247E+02   0.239E+02 0.665E+01 0.240E+02   -.207E+01 -.175E+00 0.685E+00
   -.208E+02 -.119E+02 -.212E+02   0.229E+02 0.121E+02 0.204E+02   -.196E+01 -.232E+00 0.742E+00
   -.204E+02 -.144E+02 -.191E+02   0.225E+02 0.148E+02 0.185E+02   -.205E+01 -.383E+00 0.568E+00
   -.192E+02 -.131E+02 -.189E+02   0.213E+02 0.134E+02 0.182E+02   -.202E+01 -.294E+00 0.721E+00
   -.193E+02 -.105E+02 -.203E+02   0.214E+02 0.109E+02 0.196E+02   -.207E+01 -.345E+00 0.638E+00
   0.274E+02 0.859E+01 0.193E+02   -.300E+02 -.913E+01 -.189E+02   0.248E+01 0.546E+00 -.477E+00
   0.222E+02 0.127E+02 0.208E+02   -.243E+02 -.129E+02 -.200E+02   0.202E+01 0.234E+00 -.840E+00
   0.211E+02 0.141E+02 0.214E+02   -.232E+02 -.144E+02 -.208E+02   0.199E+01 0.313E+00 -.680E+00
   0.211E+02 0.139E+02 0.198E+02   -.231E+02 -.142E+02 -.193E+02   0.196E+01 0.294E+00 -.526E+00
   0.256E+00 0.100E+02 0.236E+02   -.322E+01 -.108E+02 -.225E+02   0.291E+01 0.797E+00 -.112E+01
   0.209E+02 0.114E+02 0.196E+02   -.228E+02 -.118E+02 -.190E+02   0.189E+01 0.315E+00 -.609E+00
   0.207E+02 0.118E+02 0.209E+02   -.227E+02 -.121E+02 -.202E+02   0.200E+01 0.253E+00 -.694E+00
   0.206E+02 0.127E+02 0.199E+02   -.227E+02 -.130E+02 -.193E+02   0.201E+01 0.294E+00 -.668E+00
   -.852E+01 0.440E+01 -.267E+02   0.110E+02 -.449E+01 0.241E+02   -.242E+01 0.985E-01 0.258E+01
   0.628E+01 0.166E+01 -.412E+02   -.315E+01 -.227E+01 0.384E+02   -.309E+01 0.600E+00 0.269E+01
   -.107E+02 0.137E+02 -.279E+02   0.130E+02 -.133E+02 0.251E+02   -.226E+01 -.312E+00 0.273E+01
   -.984E+01 0.999E+01 -.307E+02   0.121E+02 -.975E+01 0.276E+02   -.224E+01 -.235E+00 0.299E+01
   -.947E+01 0.810E+01 -.295E+02   0.117E+02 -.790E+01 0.267E+02   -.220E+01 -.195E+00 0.278E+01
   -.139E+02 0.812E+01 -.338E+02   0.157E+02 -.800E+01 0.304E+02   -.174E+01 -.119E+00 0.333E+01
   -.774E+01 0.115E+02 -.291E+02   0.101E+02 -.112E+02 0.262E+02   -.231E+01 -.295E+00 0.284E+01
   -.871E+01 0.110E+02 -.284E+02   0.110E+02 -.107E+02 0.256E+02   -.221E+01 -.362E+00 0.275E+01
   0.123E+02 -.144E+02 0.305E+02   -.147E+02 0.141E+02 -.276E+02   0.235E+01 0.280E+00 -.283E+01
   0.102E+02 -.994E+01 0.266E+02   -.125E+02 0.973E+01 -.239E+02   0.225E+01 0.217E+00 -.269E+01
   0.103E+02 -.373E+01 0.299E+02   -.127E+02 0.330E+01 -.269E+02   0.230E+01 0.425E+00 -.293E+01
   0.878E+01 -.103E+02 0.313E+02   -.112E+02 0.991E+01 -.286E+02   0.234E+01 0.351E+00 -.265E+01
   0.411E+01 -.179E+02 0.288E+02   -.638E+01 0.174E+02 -.260E+02   0.224E+01 0.514E+00 -.269E+01
   0.843E+01 -.906E+01 0.281E+02   -.108E+02 0.879E+01 -.252E+02   0.230E+01 0.262E+00 -.282E+01
   0.943E+01 -.702E+01 0.299E+02   -.116E+02 0.675E+01 -.270E+02   0.215E+01 0.255E+00 -.282E+01
   0.918E+01 -.102E+02 0.304E+02   -.114E+02 0.988E+01 -.275E+02   0.216E+01 0.278E+00 -.289E+01
   0.288E+01 -.262E+02 0.554E+01   -.603E+01 0.244E+02 -.351E+01   0.306E+01 0.169E+01 -.199E+01
   -.255E+01 -.128E+02 -.166E+02   -.994E+00 0.108E+02 0.189E+02   0.348E+01 0.189E+01 -.234E+01
   -.138E+01 -.178E+02 -.140E+02   -.202E+01 0.157E+02 0.160E+02   0.335E+01 0.204E+01 -.198E+01
   -.120E+01 -.211E+02 -.132E+02   -.237E+01 0.188E+02 0.153E+02   0.353E+01 0.227E+01 -.203E+01
   -.113E+01 -.216E+02 -.128E+02   -.226E+01 0.194E+02 0.148E+02   0.332E+01 0.216E+01 -.198E+01
   0.815E+00 -.186E+02 -.150E+02   -.420E+01 0.165E+02 0.171E+02   0.331E+01 0.213E+01 -.203E+01
   -.586E+00 -.176E+02 -.129E+02   -.293E+01 0.155E+02 0.150E+02   0.345E+01 0.209E+01 -.204E+01
   -.102E+00 -.208E+02 -.131E+02   -.332E+01 0.187E+02 0.151E+02   0.337E+01 0.212E+01 -.203E+01
   0.192E+01 0.183E+02 0.146E+02   0.151E+01 -.162E+02 -.166E+02   -.336E+01 -.207E+01 0.197E+01
   0.119E+00 0.187E+02 0.122E+02   0.325E+01 -.165E+02 -.142E+02   -.331E+01 -.224E+01 0.198E+01
   0.153E+02 0.319E+02 0.236E+02   -.122E+02 -.297E+02 -.256E+02   -.305E+01 -.217E+01 0.195E+01
   0.752E+00 0.193E+02 0.133E+02   0.270E+01 -.174E+02 -.153E+02   -.339E+01 -.189E+01 0.201E+01
   -.241E+00 0.174E+02 0.147E+02   0.370E+01 -.153E+02 -.168E+02   -.338E+01 -.208E+01 0.201E+01
   0.740E-01 0.192E+02 0.984E+01   0.340E+01 -.171E+02 -.119E+02   -.343E+01 -.212E+01 0.204E+01
   -.246E+01 0.242E+02 0.166E+02   0.570E+01 -.218E+02 -.184E+02   -.318E+01 -.234E+01 0.181E+01
   0.404E+00 0.199E+02 0.147E+02   0.295E+01 -.176E+02 -.167E+02   -.331E+01 -.229E+01 0.193E+01
   0.692E+02 0.671E+02 -.174E+02   -.821E+02 -.800E+02 0.241E+02   0.104E+02 0.105E+02 -.546E+01
   0.668E+02 0.669E+02 -.193E+02   -.796E+02 -.795E+02 0.256E+02   0.104E+02 0.103E+02 -.513E+01
   0.659E+02 0.691E+02 -.163E+02   -.787E+02 -.816E+02 0.227E+02   0.103E+02 0.102E+02 -.520E+01
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 -----------------------------------------------------------------------------------------------
   0.530E+00 -.249E+01 0.208E+01   -.565E-12 -.270E-12 0.735E-12   -.361E+00 0.218E+01 -.175E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59371      2.64662      4.98690         0.004362     -0.003814      0.002110
      1.59601     -1.03360     11.89460        -0.000704     -0.009408      0.003375
      1.80753     10.17232      5.00179        -0.005840     -0.013651      0.009705
     -0.18731      6.48267     11.88244        -0.000391     -0.008801      0.003378
     10.91662      2.62369      5.00273        -0.003111     -0.005720      0.003572
      8.93042     -1.02918     11.87630        -0.002738     -0.004206      0.003238
      9.10276     10.12250      5.01381        -0.001078     -0.002442      0.001865
      7.12468      6.49142     11.85953        -0.004120     -0.009037      0.003931
     -0.05457      1.25286      1.86767         0.000430      0.009766     -0.003796
     -2.02328     -2.41725      8.76579         0.000822      0.005316     -0.005409
     -1.86122      8.75258      1.87182        -0.000540      0.008126     -0.004322
     -3.83192      5.11608      8.75538         0.002941      0.003044     -0.002692
      7.27887      1.23349      1.89525         0.003017      0.007827     -0.006238
      5.30874     -2.37879      8.72389         0.001854      0.007511     -0.001811
      5.47810      8.76583      1.87072         0.004344      0.004184     -0.003125
      3.48112      5.10923      8.76134         0.003474      0.005665     -0.002243
      1.86151     -5.26724     12.34378         0.005297     -0.007425      0.004845
      2.04146      5.94963      5.45825        -0.005835      0.018403     -0.006536
      0.05684      2.29847     12.32725         0.013550     -0.009035     -0.009718
     11.19211     -1.59218      5.44952        -0.009887      0.015801      0.005446
      9.17942     -5.23718     12.33225         0.002799     -0.007952      0.004090
      9.36839      5.94226      5.45367        -0.000442      0.006897      0.002271
      7.38019      2.27902     12.33444         0.001409     -0.003057      0.016181
     -0.30225      5.45528      1.42157        -0.010473      0.001307      0.001356
     -2.28119      1.81573      8.30785         0.006118     -0.002360     -0.014968
     -2.12436     12.95816      1.39828         0.019063     -0.022505     -0.006528
     -4.10042      9.29603      8.30845         0.005049      0.001458     -0.001612
      7.01764      5.44713      1.43257        -0.017300     -0.002587     -0.001588
      5.04084      1.78546      8.30753        -0.005939      0.006261      0.005323
      5.22556     12.95803      1.42049        -0.000186     -0.002359     -0.011393
      3.22606      9.34151      8.30211         0.005392     -0.008978     -0.003399
      3.82878      5.38980      1.16448         0.026863      0.000267      0.012179
      1.84521      1.74351      8.05375        -0.000796     -0.010657      0.005837
      2.03045     12.89163      1.15133         0.001298      0.001626     -0.021863
      0.02957      9.29149      8.04368         0.004857     -0.007374     -0.005200
     11.15600      5.38450      1.16885         0.005204      0.007130     -0.003944
      9.19192      1.73870      8.06447         0.006131      0.008266      0.011821
      9.34775     12.90717      1.15494        -0.019552     -0.001455     -0.010903
      7.36434      9.23759      8.06134        -0.001030      0.000728     -0.007503
     -0.28640     -1.50274      5.71258        -0.011536      0.012095      0.005665
     -2.28016     -5.16729     12.57146         0.013682     -0.004633     -0.003293
     -2.09223      6.01439      5.70818        -0.006210      0.012945     -0.003715
     -4.08073      2.33795     12.58437        -0.024622      0.019902     -0.012932
      7.11266     -1.51406      5.72299        -0.003000      0.026321      0.006459
      5.04692     -5.17971     12.59664        -0.011051      0.004701      0.007003
      5.22857      5.99700      5.72034        -0.014376      0.003776     -0.007551
      3.24698      2.35130     12.58344        -0.009721     -0.021950      0.009935
      3.77252      2.41154      1.04699         0.004220      0.016324     -0.008190
      1.75948     -1.26315      8.01658         0.002643     -0.002718     -0.012795
      1.97357      9.92055      1.05765        -0.004607      0.032933      0.002778
     -0.01101      6.29920      7.94272         0.015671      0.008169     -0.014441
     11.10707      2.39974      1.06792        -0.010694      0.008321     -0.001181
      9.19028     -1.24615      7.96082        -0.001681      0.006770      0.003923
      9.30051      9.92295      1.06098        -0.011564     -0.004192     -0.024634
      7.31989      6.25890      7.94696         0.010736      0.009262     -0.006516
     -0.23807      1.48190      5.81899         0.004537     -0.021675      0.001431
     -2.22403     -2.18553     12.68589        -0.004758      0.001651      0.016988
     -2.05108      8.99735      5.81311         0.007667     -0.012484      0.000807
     -4.02845      5.31355     12.68255        -0.005534     -0.012727      0.002392
      7.09793      1.46139      5.82781         0.005590      0.018156      0.013766
      5.09574     -2.19420     12.70048        -0.008021     -0.005594     -0.001865
      5.27819      8.98343      5.82090        -0.005047     -0.009302      0.014474
      3.29153      5.33353     12.68080         0.008480     -0.015132     -0.006543
      3.63458     -0.20926      2.67485        -0.016961     -0.020764      0.007249
      1.61418     -3.86764      9.63971        -0.010907      0.005011      0.006246
      1.83859      7.31482      2.72730         0.005267     -0.021976      0.000825
     -0.13878      3.68275      9.60503         0.021075      0.000786     -0.003721
     10.96303     -0.21268      2.72684        -0.008284      0.017512     -0.005241
      8.99151     -3.85835      9.61573        -0.011559     -0.009659     -0.003840
      9.16224      7.31130      2.72846        -0.004497      0.004823     -0.007831
      7.18092      3.64660      9.61537         0.003070     -0.003298     -0.004084
     -0.09908      4.09069      4.14977         0.014054     -0.001782      0.013518
     -2.08213      0.42735     11.02457        -0.005154      0.001173      0.007241
     -1.94947     11.59617      4.12114         0.017392     -0.012722     -0.022885
     -3.88745      7.92821     11.02792         0.001252     -0.009932      0.003980
      7.22230      4.07657      4.15926         0.015481      0.010804     -0.013187
      5.23780      0.41663     11.03540        -0.014279      0.006507      0.011882
      5.46944     11.58569      4.14241        -0.002075     -0.011479     -0.004760
      3.43649      7.94586     11.02072        -0.012909     -0.017113      0.010210
     -1.79982     -1.95396      5.84285         0.009995      0.003243      0.011203
     -3.80066     -5.61144     12.70433        -0.005105      0.002833     -0.000356
     -3.61421      5.57254      5.83737        -0.003210      0.011477      0.002767
     -5.60342      1.90030     12.71666        -0.001135      0.003629      0.003544
      5.60901     -1.98050      5.90455        -0.014350      0.014824      0.004362
      3.52884     -5.63554     12.73191         0.004944      0.010345     -0.010222
      3.70450      5.56246      5.85156        -0.000336      0.000535     -0.004039
      1.72271      1.91742     12.71425        -0.023564      0.015681      0.006007
      5.35220      5.82914      1.03997        -0.004930     -0.007096      0.000584
      3.37355      2.16029      7.92057        -0.003457     -0.012789      0.006974
      3.55573     13.32044      1.03526         0.010626      0.000548     -0.002679
      1.55625      9.72370      7.92476        -0.004363     -0.007354      0.004339
     12.67865      5.82595      1.03785         0.008099     -0.004463      0.004486
     10.70569      2.20498      7.92457        -0.008333     -0.008458     -0.002484
     10.86752     13.34915      1.00949         0.007862      0.010330     -0.003443
      8.88664      9.67023      7.91846        -0.001268     -0.006827      0.001744
      3.87856      1.35133      2.26088         0.001759      0.006801     -0.004661
      1.79112     -2.28200      9.26982        -0.001007      0.002890     -0.009289
      2.10279      8.86929      2.28118         0.005749     -0.007682      0.000250
      0.11567      5.24426      9.16840        -0.006471      0.003724     -0.018904
     11.22253      1.34852      2.29535         0.007377     -0.001952     -0.008353
      9.29243     -2.30509      9.18244        -0.003320      0.002867     -0.013339
      9.41653      8.86960      2.28584         0.008913     -0.000831      0.001174
      7.44952      5.20010      9.16525        -0.002176      0.009522     -0.012102
     -0.36042      2.53404      4.59403         0.000559     -0.014120      0.015940
     -2.33733     -1.13215     11.46137         0.002488     -0.002520      0.004525
     -2.19560     10.04570      4.58461        -0.025098     -0.032009      0.004790
     -4.16277      6.37339     11.46643         0.005650     -0.006460      0.010687
      6.97274      2.52023      4.60767        -0.002076     -0.014723      0.013989
      4.97366     -1.13851     11.47864        -0.006738     -0.020535      0.006425
      5.18207     10.03350      4.59037        -0.000141      0.022853      0.007059
      3.17318      6.38430     11.45326         0.002817      0.022743     -0.012294
      5.03018      2.31781      0.09728        -0.018977     -0.002836      0.011714
      3.07076     -1.43475      7.14801         0.018071      0.000311      0.001498
      3.21978      9.85778      0.08740         0.017298     -0.016699      0.003403
      1.23734      6.22154      6.97468        -0.004648     -0.015977     -0.003578
     12.35716      2.31654      0.10228         0.004688     -0.004065      0.002235
     10.43359     -1.33447      6.99014        -0.004971     -0.000040      0.008404
     10.55028      9.83905      0.09711         0.013513     -0.004648      0.006048
      8.56556      6.19521      6.97472        -0.008736     -0.005879      0.006292
     -1.48692      1.55666      6.78436         0.006222      0.007087     -0.003429
     -3.46975     -2.10354     13.65746        -0.004917      0.004045     -0.002218
     -3.29525      9.06045      6.78642        -0.000542      0.015145      0.003229
     -5.27743      5.38077     13.64943         0.007330      0.021036      0.011858
      5.84143      1.52355      6.78652         0.008224      0.001896      0.004551
      3.85160     -2.11567     13.67253        -0.005811      0.015376      0.006483
      4.02094      9.07511      6.77671        -0.003180      0.009533     -0.010090
      2.04189      5.41101     13.64628         0.003865      0.001627      0.014715
      4.85082     -1.08352      2.06165        -0.003796     -0.004878      0.012188
      2.84293     -4.70070      8.97411        -0.009673      0.001594     -0.004734
      3.04896      6.42854      2.10323        -0.005294     -0.003923     -0.020170
      1.07980      2.80384      8.98369         0.011854     -0.015165     -0.017853
     12.17819     -1.08902      2.09972        -0.007913      0.005886      0.005225
     10.19817     -4.76140      9.01029        -0.001474     -0.001201      0.000366
     10.37548      6.42783      2.10474         0.005378     -0.001765     -0.009560
      8.39924      2.75693      9.01429         0.000473     -0.002565     -0.007633
     -1.31270      4.97563      4.76793         0.006967      0.005142      0.000142
     -3.30429      1.29479     11.64899        -0.000434      0.003230      0.016343
      0.47327     -2.53529      4.75339        -0.004974      0.007872     -0.005882
     -5.09590      8.82564     11.64065        -0.012821      0.014363      0.014402
      6.00410      4.95474      4.78053         0.011508     -0.000549      0.001176
      4.02430      1.30347     11.65178        -0.012087      0.022882      0.010458
      4.28455     12.50021      4.76415         0.009320     -0.035411     -0.006605
      2.22642      8.82273     11.65431        -0.006841      0.011711      0.001118
      3.75908     -0.23045      4.26839         0.027244     -0.003419     -0.025531
      1.73147     -3.95007     11.22384         0.001165      0.003527     -0.004040
      1.93308      7.26440      4.31863         0.003987     -0.002463     -0.008761
     -0.05129      3.62178     11.19655         0.008605     -0.000640      0.004502
     11.05150     -0.27250      4.31843         0.005111     -0.010559      0.002866
      9.06032     -3.91189     11.20836        -0.000719      0.003666     -0.001663
      9.25632      7.26228      4.32037        -0.002299     -0.004364     -0.002659
      7.25903      3.60220     11.20753         0.001021      0.008754     -0.009311
     -0.18566      4.13752      2.55758         0.003920      0.000072      0.001921
     -2.16866      0.49041      9.43384         0.006098      0.003898     -0.004945
     -2.04273     11.63772      2.53215         0.000045     -0.016731      0.008755
     -3.97360      7.97311      9.43561        -0.001575      0.000571     -0.000798
      7.12561      4.12765      2.56747        -0.000270      0.002244      0.009405
      5.15255      0.47038      9.44457         0.004650      0.000336     -0.034679
      5.36890     11.63619      2.55037        -0.002081     -0.001863      0.008408
      3.34203      8.01543      9.43006        -0.000825      0.003074      0.013758
      3.67990      3.87850      1.72668        -0.004277      0.008922     -0.019421
      1.67101      0.23708      8.62457         0.012218     -0.016722     -0.031222
      1.86751     11.38999      1.73341         0.001333      0.023108     -0.001353
     -0.12109      7.77646      8.60209        -0.002151     -0.010136     -0.005199
     11.00933      3.87391      1.73468         0.007529     -0.002311     -0.006184
      9.08836      0.22531      8.63055        -0.004121      0.000732     -0.011847
      9.20212     11.39803      1.72172         0.010597      0.021972      0.006707
      7.21414      7.72675      8.62516        -0.000341      0.005286     -0.011182
     -0.13672      0.00814      5.15200         0.009893      0.016721      0.010908
     -2.13284     -3.65536     12.00973        -0.000070     -0.013039      0.005885
     -1.94079      7.52551      5.14356        -0.000046     -0.006745      0.017565
     -3.92647      3.84409     12.00935        -0.013270     -0.007728      0.017386
      7.22566     -0.00332      5.15049        -0.008486      0.018928      0.011427
      5.18644     -3.66803     12.03484         0.004421     -0.019214      0.004260
      5.37642      7.50793      5.15878         0.003581     -0.003259      0.008567
      3.39884      3.86030     12.01514        -0.006201     -0.020023      0.001833
      1.30730      4.55050      4.73190        -0.013641     -0.005068     -0.009934
     -0.68047      0.89891     11.60589         0.008261     -0.003370     -0.000571
     -0.52976     12.04972      4.68451        -0.067118      0.018635     -0.009602
     -2.47880      8.37308     11.61586        -0.010042     -0.001255     -0.007376
      8.63007      4.54482      4.72963        -0.002887      0.001524     -0.001137
      6.64335      0.87924     11.61404         0.023009     -0.003977      0.000386
      6.88275     12.03080      4.71977        -0.008049      0.012732      0.004540
      4.84339      8.40169     11.60314         0.005734      0.005356     -0.004969
      2.22532     -0.68540      2.12157        -0.004200      0.012085      0.006505
      0.21617     -4.34720      9.05743         0.014844     -0.004090     -0.006740
      0.43039      6.85456      2.15049        -0.004860     -0.012784     -0.004935
     -1.54184      3.21575      9.02481        -0.006039      0.001306      0.006083
      9.55751     -0.67514      2.14479         0.002551     -0.007728     -0.000703
      7.58500     -4.30304      9.02173         0.007162      0.008522      0.000279
      7.75367      6.84650      2.15725         0.003001     -0.010456      0.000221
      5.77731      3.18585      9.02923         0.005168     -0.002023     -0.005557
      1.16145      1.77664      6.58173        -0.006947     -0.010439     -0.002208
     -0.82556     -1.89011     13.45096         0.001106     -0.004377      0.003914
     -0.65341      9.31644      6.56901        -0.001644     -0.007470      0.013289
     -2.62563      5.60947     13.43920        -0.000704     -0.017653     -0.016390
      8.48947      1.76579      6.60175         0.004484     -0.005701      0.010710
      6.49700     -1.89586     13.45829         0.010886     -0.000764      0.008809
      6.67019      9.27410      6.59552         0.002676      0.000406      0.007750
      4.68467      5.63540     13.44708         0.017333      0.011788      0.016185
      2.37519      2.11781      0.28367        -0.004610      0.002443     -0.011082
      0.40332     -1.54351      7.17879        -0.010988      0.002421      0.005253
      0.57495      9.62052      0.29735        -0.002430     -0.012641     -0.016372
     -1.40589      5.98725      7.17822         0.007872     -0.001232      0.006319
      9.70996      2.09828      0.30560         0.001095      0.005435     -0.003516
      7.80819     -1.53433      7.18375        -0.012338      0.001437      0.016212
      7.90253      9.62689      0.29639        -0.006758      0.003704     -0.007671
      5.91980      5.96164      7.18751         0.001974      0.001608      0.006470
      3.84392     -1.56501      5.48820         0.047942      0.023305      0.038400
 -----------------------------------------------------------------------------------
    total drift:                                0.035108      0.017232      0.015585


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84082661 eV

  energy  without entropy=    -2156.84082661  energy(sigma->0) =    -2156.84082661

 d Force = 0.1189495E-02[ 0.983E-03, 0.140E-02]  d Energy = 0.1207102E-02-0.176E-04
 d Force =-0.1795453E+01[-0.180E+01,-0.179E+01]  d Ewald  =-0.1795453E+01 0.744E-07


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


    POTLOK:  cpu time      1.5813: real time      1.5874


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.001207  1 .order   -0.001189   -0.001396   -0.000983
  (g-gl).g = 0.587E-02      g.g   = 0.595E-02  gl.gl    = 0.534E-02
 g(Force)  = 0.595E-02   g(Stress)= 0.000E+00 ortho     = 0.254E-03
 gamma     =   1.09898
 trial     =   0.22410
 opt step  =   0.55174  (harmonic =   0.75834) maximal distance =0.00739313
 next E    = -2156.841600   (d E  =  -0.00198)


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


    WAVPRE:  cpu time      0.0200: real time      0.0747
    FEWALD:  cpu time      0.0105: real time      0.0108
    ORTHCH:  cpu time      0.6493: real time      0.6524
    POTLOK:  cpu time      1.5765: real time      1.5825
    EDDIAG:  cpu time     82.0816: real time     82.4925
    CHARGE:  cpu time      0.2221: real time      0.2231
 writing wavefunctions
     LOOP+:  cpu time   3600.3530: real time   3631.7518


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




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


    POTLOK:  cpu time      0.2101: real time      0.2111
    SETDIJ:  cpu time      1.5239: real time      1.5299
    TRIAL :  cpu time     84.2150: real time     84.6719
    CORREC:  cpu time     84.1274: real time     84.5697
    CHARGE:  cpu time      0.2227: real time      0.2237
    --------------------------------------------
      LOOP:  cpu time    170.3115: real time    171.2188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1217425E+00  (-0.1011004E+00)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4730918 magnetization       2.2123941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27386.28510957
  -exchange      EXHF   =      4799.02335105
  -V(xc)+E(xc)   XCENC  =      1949.64215178
  PAW double counting   =    316803.38984063  -315972.79387099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.94644389
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.71908322 eV

  energy without entropy =    -2156.71908322  energy(sigma->0) =    -2156.71908322
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0540: real time      0.0543
    SETDIJ:  cpu time      1.5222: real time      1.5285
    TRIAL :  cpu time     83.9342: real time     84.3495
    CORREC:  cpu time    117.3479: real time    117.9448
    CHARGE:  cpu time      0.2215: real time      0.2225
    --------------------------------------------
      LOOP:  cpu time    203.0808: real time    204.1126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1011004E+00  (-0.1852175E-01)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4730355 magnetization       2.2118593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27388.32052020
  -exchange      EXHF   =      4799.04269505
  -V(xc)+E(xc)   XCENC  =      1949.65447876
  PAW double counting   =    316830.49640651  -315999.89476856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.04947299
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82018366 eV

  energy without entropy =    -2156.82018366  energy(sigma->0) =    -2156.82018366
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0543: real time      0.0546
    SETDIJ:  cpu time      1.5216: real time      1.5277
    TRIAL :  cpu time     84.0349: real time     84.4853
    CORREC:  cpu time     83.9313: real time     84.3745
    CHARGE:  cpu time      0.2237: real time      0.2248
    --------------------------------------------
      LOOP:  cpu time    169.7774: real time    170.6804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1852159E-01  (-0.2463443E-02)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4737117 magnetization       2.2119107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.72221948
  -exchange      EXHF   =      4799.02743907
  -V(xc)+E(xc)   XCENC  =      1949.64405397
  PAW double counting   =    316841.07858328  -316010.47399761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.64356225
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83870525 eV

  energy without entropy =    -2156.83870525  energy(sigma->0) =    -2156.83870525
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0547: real time      0.0550
    SETDIJ:  cpu time      1.5231: real time      1.5289
    TRIAL :  cpu time     83.9520: real time     84.4082
    CORREC:  cpu time     83.9020: real time     84.4223
    CHARGE:  cpu time      0.2236: real time      0.2250
    --------------------------------------------
      LOOP:  cpu time    169.6565: real time    170.6526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2463443E-02  (-0.4528821E-03)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4737313 magnetization       2.2119339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.67385421
  -exchange      EXHF   =      4799.03787925
  -V(xc)+E(xc)   XCENC  =      1949.64838813
  PAW double counting   =    316840.01129536  -316009.40938604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.70648895
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84116869 eV

  energy without entropy =    -2156.84116869  energy(sigma->0) =    -2156.84116869
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0540: real time      0.0543
    SETDIJ:  cpu time      1.5187: real time      1.5252
    TRIAL :  cpu time     84.0225: real time     84.4395
    CORREC:  cpu time     83.8994: real time     84.3352
    CHARGE:  cpu time      0.2233: real time      0.2243
    --------------------------------------------
      LOOP:  cpu time    169.7190: real time    170.5929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4528811E-03  (-0.1146585E-03)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4737639 magnetization       2.2119863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.72143961
  -exchange      EXHF   =      4799.04383664
  -V(xc)+E(xc)   XCENC  =      1949.65060944
  PAW double counting   =    316837.50887288  -316006.90375521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.67074348
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84162157 eV

  energy without entropy =    -2156.84162157  energy(sigma->0) =    -2156.84162157
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0540: real time      0.0544
    SETDIJ:  cpu time      1.5215: real time      1.5281
    TRIAL :  cpu time     84.1340: real time     84.5507
    CORREC:  cpu time     83.8492: real time     84.2895
    CHARGE:  cpu time      0.2246: real time      0.2260
    --------------------------------------------
      LOOP:  cpu time    169.7846: real time    170.6609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1146578E-03  (-0.4051648E-04)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4736983 magnetization       2.2119666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.71907688
  -exchange      EXHF   =      4799.04326183
  -V(xc)+E(xc)   XCENC  =      1949.65000129
  PAW double counting   =    316836.33956678  -316005.73676450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.66972251
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84173623 eV

  energy without entropy =    -2156.84173623  energy(sigma->0) =    -2156.84173623
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0560: real time      0.0563
    SETDIJ:  cpu time      1.5216: real time      1.5274
    TRIAL :  cpu time     84.0096: real time     84.4500
    CORREC:  cpu time     83.9475: real time     84.3696
    CHARGE:  cpu time      0.2236: real time      0.2247
    --------------------------------------------
      LOOP:  cpu time    169.7593: real time    170.6487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4051676E-04  (-0.1863208E-04)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4736996 magnetization       2.2119374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.70522476
  -exchange      EXHF   =      4799.04261236
  -V(xc)+E(xc)   XCENC  =      1949.64945516
  PAW double counting   =    316836.21277003  -316005.60986459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.68252270
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84177675 eV

  energy without entropy =    -2156.84177675  energy(sigma->0) =    -2156.84177675
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0517: real time      0.0520
    SETDIJ:  cpu time      1.5217: real time      1.5275
    TRIAL :  cpu time     84.0472: real time     84.4889
    CORREC:  cpu time     83.9653: real time     84.3887
    CHARGE:  cpu time      0.2223: real time      0.2234
    --------------------------------------------
      LOOP:  cpu time    169.8092: real time    170.7045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1863214E-04  (-0.9349084E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4737694 magnetization       2.2119320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.70385240
  -exchange      EXHF   =      4799.04333922
  -V(xc)+E(xc)   XCENC  =      1949.64967544
  PAW double counting   =    316836.30401429  -316005.70076989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.68519979
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84179538 eV

  energy without entropy =    -2156.84179538  energy(sigma->0) =    -2156.84179538
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0531: real time      0.0534
    SETDIJ:  cpu time      1.5233: real time      1.5297
    TRIAL :  cpu time     94.6511: real time     96.1549
    CORREC:  cpu time     83.8831: real time     84.2877
    CHARGE:  cpu time      0.2226: real time      0.2236
    --------------------------------------------
      LOOP:  cpu time    180.3451: real time    182.2639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9348816E-05  (-0.4779820E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4737874 magnetization       2.2119229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.70547155
  -exchange      EXHF   =      4799.04393136
  -V(xc)+E(xc)   XCENC  =      1949.64989934
  PAW double counting   =    316836.16277329  -316005.56020151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.68373343
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84180473 eV

  energy without entropy =    -2156.84180473  energy(sigma->0) =    -2156.84180473
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0520: real time      0.0523
    SETDIJ:  cpu time      1.5186: real time      1.5243
    TRIAL :  cpu time     84.7047: real time     85.1264
    CORREC:  cpu time     83.5913: real time     84.0031
    CHARGE:  cpu time      0.2235: real time      0.2246
    --------------------------------------------
      LOOP:  cpu time    170.0914: real time    170.9454

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4779769E-05  (-0.2795665E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4737819 magnetization       2.2119074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.70272453
  -exchange      EXHF   =      4799.04384203
  -V(xc)+E(xc)   XCENC  =      1949.64980861
  PAW double counting   =    316835.86869436  -316005.26619063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.68623710
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84180951 eV

  energy without entropy =    -2156.84180951  energy(sigma->0) =    -2156.84180951
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0522: real time      0.0525
    SETDIJ:  cpu time      1.5206: real time      1.5262
    TRIAL :  cpu time     83.7639: real time     84.1995
    CORREC:  cpu time     83.5123: real time     83.9221
    CHARGE:  cpu time      0.2222: real time      0.2234
    --------------------------------------------
      LOOP:  cpu time    169.0721: real time    169.9370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2795778E-05  (-0.2394655E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4737859 magnetization       2.2118890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.70193166
  -exchange      EXHF   =      4799.04368799
  -V(xc)+E(xc)   XCENC  =      1949.64972890
  PAW double counting   =    316835.68855840  -316005.08602212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.68683158
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84181230 eV

  energy without entropy =    -2156.84181230  energy(sigma->0) =    -2156.84181230
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0525: real time      0.0529
    SETDIJ:  cpu time      1.5227: real time      1.5293
    TRIAL :  cpu time     87.8316: real time     88.7093
    CORREC:  cpu time     83.6027: real time     84.0103
    CHARGE:  cpu time      0.2231: real time      0.2242
    --------------------------------------------
      LOOP:  cpu time    173.2335: real time    174.5402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2394510E-05  (-0.3212559E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4737819 magnetization       2.2118580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.70303872
  -exchange      EXHF   =      4799.04360918
  -V(xc)+E(xc)   XCENC  =      1949.64971581
  PAW double counting   =    316835.64118416  -316005.03884011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.68544278
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84181470 eV

  energy without entropy =    -2156.84181470  energy(sigma->0) =    -2156.84181470
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0550: real time      0.0553
    SETDIJ:  cpu time      1.5229: real time      1.5286
    TRIAL :  cpu time     83.9053: real time     84.2982
    CORREC:  cpu time     83.6331: real time     84.0312
    CHARGE:  cpu time      0.2228: real time      0.2238
    --------------------------------------------
      LOOP:  cpu time    169.3403: real time    170.1502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3211614E-05  (-0.4519218E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4737870 magnetization       2.2118176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.70372927
  -exchange      EXHF   =      4799.04354939
  -V(xc)+E(xc)   XCENC  =      1949.64971096
  PAW double counting   =    316835.66573356  -316005.06322495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.68485536
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84181791 eV

  energy without entropy =    -2156.84181791  energy(sigma->0) =    -2156.84181791
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0541: real time      0.0544
    SETDIJ:  cpu time      1.5189: real time      1.5247
    TRIAL :  cpu time     83.8754: real time     84.2799
    CORREC:  cpu time     83.6774: real time     84.0811
    CHARGE:  cpu time      0.2213: real time      0.2223
    --------------------------------------------
      LOOP:  cpu time    169.3589: real time    170.1871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4519413E-05  (-0.5383957E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4737972 magnetization       2.2117795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.70369700
  -exchange      EXHF   =      4799.04332750
  -V(xc)+E(xc)   XCENC  =      1949.64963941
  PAW double counting   =    316835.62554837  -316005.02299025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.68464823
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84182243 eV

  energy without entropy =    -2156.84182243  energy(sigma->0) =    -2156.84182243
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0554
    SETDIJ:  cpu time      1.5198: real time      1.5255
    TRIAL :  cpu time     83.7055: real time     84.1023
    CORREC:  cpu time     88.7225: real time     90.3718
    CHARGE:  cpu time      0.2212: real time      0.2222
    --------------------------------------------
      LOOP:  cpu time    174.2251: real time    176.2900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5383963E-05  (-0.4621778E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4737711 magnetization       2.2117516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.70595595
  -exchange      EXHF   =      4799.04308603
  -V(xc)+E(xc)   XCENC  =      1949.64957560
  PAW double counting   =    316835.64105914  -316005.03881211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.68177830
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84182781 eV

  energy without entropy =    -2156.84182781  energy(sigma->0) =    -2156.84182781
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0541: real time      0.0544
    SETDIJ:  cpu time      1.5190: real time      1.5247
    TRIAL :  cpu time     84.1747: real time     84.5759
    CORREC:  cpu time     84.2487: real time     84.8612
    CHARGE:  cpu time      0.2223: real time      0.2235
    --------------------------------------------
      LOOP:  cpu time    170.2199: real time    171.2517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4621955E-05  (-0.3232946E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4737558 magnetization       2.2117386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.70703680
  -exchange      EXHF   =      4799.04294386
  -V(xc)+E(xc)   XCENC  =      1949.64952635
  PAW double counting   =    316835.79604767  -316005.19364744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.68066384
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84183243 eV

  energy without entropy =    -2156.84183243  energy(sigma->0) =    -2156.84183243
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0564
    SETDIJ:  cpu time      1.5180: real time      1.5236
    TRIAL :  cpu time     84.0858: real time     84.4709
    CORREC:  cpu time     83.6494: real time     84.0317
    CHARGE:  cpu time      0.2214: real time      0.2224
    --------------------------------------------
      LOOP:  cpu time    169.5411: real time    170.3181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3233237E-05  (-0.2387480E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4737613 magnetization       2.2117393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.70534035
  -exchange      EXHF   =      4799.04280346
  -V(xc)+E(xc)   XCENC  =      1949.64946085
  PAW double counting   =    316835.88356849  -316005.28117540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.68215048
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84183567 eV

  energy without entropy =    -2156.84183567  energy(sigma->0) =    -2156.84183567
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0555
    SETDIJ:  cpu time      1.5213: real time      1.5269
    TRIAL :  cpu time     83.9030: real time     84.2881
    CORREC:  cpu time    104.4973: real time    107.2602
    CHARGE:  cpu time      0.2224: real time      0.2233
    --------------------------------------------
      LOOP:  cpu time    190.2001: real time    193.3680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2386927E-05  (-0.1814417E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4737674 magnetization       2.2117445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.70458422
  -exchange      EXHF   =      4799.04281919
  -V(xc)+E(xc)   XCENC  =      1949.64947247
  PAW double counting   =    316835.83521585  -316005.23301430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.68274481
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84183805 eV

  energy without entropy =    -2156.84183805  energy(sigma->0) =    -2156.84183805
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0569
    SETDIJ:  cpu time      1.5228: real time      1.5284
    TRIAL :  cpu time     84.0971: real time     84.5206
    CORREC:  cpu time     83.7562: real time     84.1788
    CHARGE:  cpu time      0.2242: real time      0.2252
    --------------------------------------------
      LOOP:  cpu time    169.6578: real time    170.5238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1814679E-05  (-0.1674359E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4737727 magnetization       2.2117555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.70451739
  -exchange      EXHF   =      4799.04287370
  -V(xc)+E(xc)   XCENC  =      1949.64950950
  PAW double counting   =    316835.72010930  -316005.11793486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.68287789
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84183987 eV

  energy without entropy =    -2156.84183987  energy(sigma->0) =    -2156.84183987
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0555
    SETDIJ:  cpu time      1.5208: real time      1.5265
    TRIAL :  cpu time     83.6762: real time     84.0672
    CORREC:  cpu time     83.8053: real time     84.2070
    CHARGE:  cpu time      0.2252: real time      0.2262
    --------------------------------------------
      LOOP:  cpu time    169.2931: real time    170.0957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1674198E-05  (-0.1606894E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4737845 magnetization       2.2117710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.70407103
  -exchange      EXHF   =      4799.04284169
  -V(xc)+E(xc)   XCENC  =      1949.64952234
  PAW double counting   =    316835.63776523  -316005.03557474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.68332279
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84184154 eV

  energy without entropy =    -2156.84184154  energy(sigma->0) =    -2156.84184154
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0559
    SETDIJ:  cpu time      1.5302: real time      1.5359
    TRIAL :  cpu time     83.5915: real time     83.9968
    CORREC:  cpu time     83.7470: real time     84.1468
    CHARGE:  cpu time      0.2214: real time      0.2223
    --------------------------------------------
      LOOP:  cpu time    169.1468: real time    169.9714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1606827E-05  (-0.1475766E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4737964 magnetization       2.2117835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.70376408
  -exchange      EXHF   =      4799.04275012
  -V(xc)+E(xc)   XCENC  =      1949.64953193
  PAW double counting   =    316835.60091535  -316004.99886008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.68341416
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84184315 eV

  energy without entropy =    -2156.84184315  energy(sigma->0) =    -2156.84184315
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0559
    SETDIJ:  cpu time      1.5261: real time      1.5321
    TRIAL :  cpu time     83.7023: real time     84.0956
    CORREC:  cpu time     83.9911: real time     84.3991
    CHARGE:  cpu time      0.2241: real time      0.2251
    --------------------------------------------
      LOOP:  cpu time    169.5003: real time    170.3210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1475895E-05  (-0.1123332E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4738041 magnetization       2.2117927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.70365588
  -exchange      EXHF   =      4799.04267700
  -V(xc)+E(xc)   XCENC  =      1949.64956251
  PAW double counting   =    316835.58658416  -316004.98455943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.68345075
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84184463 eV

  energy without entropy =    -2156.84184463  energy(sigma->0) =    -2156.84184463
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0559
    SETDIJ:  cpu time      1.5212: real time      1.5269
    TRIAL :  cpu time     83.8307: real time     84.2327
    CORREC:  cpu time     83.8226: real time     84.2280
    CHARGE:  cpu time      0.2229: real time      0.2239
    --------------------------------------------
      LOOP:  cpu time    169.4656: real time    170.2884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1123240E-05  (-0.7561120E-06)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4738101 magnetization       2.2118023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.70446169
  -exchange      EXHF   =      4799.04265963
  -V(xc)+E(xc)   XCENC  =      1949.64961410
  PAW double counting   =    316835.55814010  -316004.95606706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.68272859
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84184575 eV

  energy without entropy =    -2156.84184575  energy(sigma->0) =    -2156.84184575
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0558
    SETDIJ:  cpu time      1.5200: real time      1.5258
    TRIAL :  cpu time     87.9763: real time     88.3892
    CORREC:  cpu time     83.8804: real time     84.2897
    EDDIAG:  cpu time     81.6590: real time     82.0397
    CHARGE:  cpu time      0.2552: real time      0.2565
    --------------------------------------------
      LOOP:  cpu time    255.3581: real time    256.5774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7562448E-06  (-0.4256810E-06)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4738109 magnetization       2.2118091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42084.13289240
  -Hartree energ DENC   =    -27387.70543504
  -exchange      EXHF   =      4799.04253470
  -V(xc)+E(xc)   XCENC  =      1949.64963868
  PAW double counting   =    316835.54700017  -316004.94497930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.68167813
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84184651 eV

  energy without entropy =    -2156.84184651  energy(sigma->0) =    -2156.84184651
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8673


 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  -6.4452       2  -6.3516       3  -6.4180       4  -6.3649       5  -6.4118
       6  -6.3800       7  -6.3691       8  -6.3875       9  -6.4184      10  -6.3645
      11  -6.3975      12  -6.3659      13  -6.4130      14  -6.2086      15  -6.3985
      16  -6.4119      17 -69.3452      18 -69.4047      19 -69.4033      20 -69.3622
      21 -69.3933      22 -69.4028      23 -69.3807      24 -69.4145      25 -69.3869
      26 -69.4065      27 -69.3765      28 -69.4015      29 -69.3957      30 -69.4196
      31 -69.4238      32 -84.0356      33 -84.0559      34 -84.0307      35 -84.0466
      36 -84.0344      37 -84.0143      38 -84.0165      39 -84.0101      40 -84.0099
      41 -84.0290      42 -84.0255      43 -84.0141      44 -83.8810      45 -84.0178
      46 -84.0341      47 -84.0255      48 -83.9925      49 -83.9767      50 -84.0188
      51 -84.0309      52 -84.0233      53 -83.9618      54 -84.0077      55 -84.0202
      56 -84.0241      57 -84.0266      58 -84.0373      59 -84.0154      60 -84.0108
      61 -84.0006      62 -84.0253      63 -84.0152      64 -83.6967      65 -83.6401
      66 -83.6828      67 -83.6997      68 -83.6838      69 -83.6740      70 -83.6874
      71 -83.6716      72 -83.6866      73 -83.6658      74 -83.7154      75 -83.6903
      76 -83.6862      77 -83.6617      78 -83.6811      79 -83.6772      80 -64.7104
      81 -64.7539      82 -64.7542      83 -64.7499      84 -64.6440      85 -64.7604
      86 -64.7695      87 -64.7518      88 -64.7606      89 -64.7626      90 -64.7652
      91 -64.7492      92 -64.7621      93 -64.7472      94 -64.7617      95 -64.7422
      96 -65.5823      97 -65.5414      98 -65.5753      99 -65.5837     100 -65.5691
     101 -65.5667     102 -65.5702     103 -65.5716     104 -65.5741     105 -65.5656
     106 -65.6217     107 -65.5682     108 -65.5718     109 -65.5497     110 -65.5784
     111 -65.5730     112 -64.6389     113 -64.7063     114 -64.6518     115 -64.6378
     116 -64.6520     117 -64.6231     118 -64.6297     119 -64.6500     120 -64.6431
     121 -64.6489     122 -64.6522     123 -64.6480     124 -64.6404     125 -64.6247
     126 -64.6468     127 -64.6461     128 -65.4850     129 -65.4400     130 -65.4488
     131 -65.4657     132 -65.4443     133 -65.4336     134 -65.4525     135 -65.4338
     136 -65.4453     137 -65.4379     138 -65.4908     139 -65.4538     140 -65.4578
     141 -65.4355     142 -65.4239     143 -65.4356     144 -64.7156     145 -64.3774
     146 -64.4191     147 -64.4331     148 -64.4220     149 -64.4047     150 -64.4223
     151 -64.4075     152 -64.4235     153 -64.4088     154 -64.4608     155 -64.4224
     156 -64.4186     157 -64.4011     158 -64.4349     159 -64.4149     160 -65.4516
     161 -65.4754     162 -65.4479     163 -65.4280     164 -65.4404     165 -65.4325
     166 -65.4303     167 -65.4353     168 -65.4515     169 -65.4398     170 -65.4380
     171 -65.4250     172 -65.4106     173 -65.4169     174 -65.4457     175 -65.4436
     176 -64.4018     177 -64.3865     178 -64.7189     179 -64.4067     180 -64.3995
     181 -64.3827     182 -64.4066     183 -64.3907     184 -64.4592     185 -64.3773
     186 -64.3985     187 -64.3970     188 -64.4006     189 -64.3878     190 -64.3934
     191 -64.3874     192 -65.5399     193 -65.5352     194 -65.5170     195 -65.5277
     196 -65.5228     197 -65.5106     198 -65.5224     199 -65.5140     200 -65.5287
     201 -65.5581     202 -65.5269     203 -65.5154     204 -65.5178     205 -65.4552
     206 -65.5135     207 -65.5296     208 -41.6877



 E-fermi :  -0.8797     XC(G=0):  -6.7126     alpha+bet : -9.1957

 Fermi energy:        -1.5361342034

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7877      1.00000
      2     -23.7615      1.00000
      3     -23.7504      1.00000
      4     -23.7488      1.00000
      5     -23.6353      1.00000
      6     -23.6235      1.00000
      7     -23.6121      1.00000
      8     -23.6089      1.00000
      9     -23.3735      1.00000
     10     -23.3425      1.00000
     11     -23.3370      1.00000
     12     -23.3164      1.00000
     13     -23.3039      1.00000
     14     -23.2851      1.00000
     15     -23.2707      1.00000
     16     -23.2526      1.00000
     17     -23.0725      1.00000
     18     -23.0457      1.00000
     19     -23.0345      1.00000
     20     -23.0191      1.00000
     21     -23.0158      1.00000
     22     -23.0117      1.00000
     23     -22.9975      1.00000
     24     -22.9933      1.00000
     25     -22.9898      1.00000
     26     -22.9763      1.00000
     27     -22.9608      1.00000
     28     -22.9559      1.00000
     29     -22.6264      1.00000
     30     -22.5916      1.00000
     31     -22.5761      1.00000
     32     -22.5539      1.00000
     33     -22.4554      1.00000
     34     -22.3864      1.00000
     35     -22.3691      1.00000
     36     -22.3571      1.00000
     37     -22.3497      1.00000
     38     -22.3282      1.00000
     39     -22.3159      1.00000
     40     -22.3109      1.00000
     41     -22.2993      1.00000
     42     -22.2975      1.00000
     43     -22.2787      1.00000
     44     -22.2685      1.00000
     45     -21.8522      1.00000
     46     -21.8513      1.00000
     47     -21.8291      1.00000
     48     -21.8266      1.00000
     49     -21.8258      1.00000
     50     -21.8221      1.00000
     51     -21.8207      1.00000
     52     -21.8158      1.00000
     53     -21.8133      1.00000
     54     -21.8115      1.00000
     55     -21.8106      1.00000
     56     -21.8087      1.00000
     57     -21.8019      1.00000
     58     -21.8000      1.00000
     59     -21.7973      1.00000
     60     -21.7961      1.00000
     61     -21.7934      1.00000
     62     -21.7929      1.00000
     63     -21.7834      1.00000
     64     -21.7792      1.00000
     65     -21.7374      1.00000
     66     -21.5457      1.00000
     67     -21.5035      1.00000
     68     -21.4888      1.00000
     69     -21.4855      1.00000
     70     -21.4672      1.00000
     71     -21.4121      1.00000
     72     -21.4031      1.00000
     73     -21.3896      1.00000
     74     -21.3710      1.00000
     75     -21.3700      1.00000
     76     -21.3584      1.00000
     77     -21.3543      1.00000
     78     -21.3511      1.00000
     79     -21.3461      1.00000
     80     -21.2639      1.00000
     81     -21.2347      1.00000
     82     -21.1778      1.00000
     83     -21.1374      1.00000
     84     -21.1192      1.00000
     85     -21.0998      1.00000
     86     -21.0949      1.00000
     87     -21.0783      1.00000
     88     -21.0610      1.00000
     89     -21.0579      1.00000
     90     -21.0421      1.00000
     91     -21.0338      1.00000
     92     -21.0192      1.00000
     93     -21.0040      1.00000
     94     -20.9952      1.00000
     95     -20.9883      1.00000
     96     -20.9854      1.00000
     97     -20.9809      1.00000
     98     -20.9754      1.00000
     99     -20.9614      1.00000
    100     -20.9513      1.00000
    101     -20.9492      1.00000
    102     -20.9431      1.00000
    103     -20.9383      1.00000
    104     -20.9345      1.00000
    105     -20.9294      1.00000
    106     -20.9265      1.00000
    107     -20.9198      1.00000
    108     -20.9192      1.00000
    109     -20.8990      1.00000
    110     -20.8946      1.00000
    111     -20.8830      1.00000
    112     -20.8590      1.00000
    113     -20.7734      1.00000
    114     -20.7457      1.00000
    115     -20.7406      1.00000
    116     -20.7336      1.00000
    117     -20.7260      1.00000
    118     -20.7217      1.00000
    119     -20.7155      1.00000
    120     -20.7115      1.00000
    121     -20.6397      1.00000
    122     -20.5558      1.00000
    123     -20.5514      1.00000
    124     -20.5502      1.00000
    125     -20.5478      1.00000
    126     -20.5467      1.00000
    127     -20.5398      1.00000
    128     -20.5363      1.00000
    129     -13.7328      1.00000
    130     -13.7097      1.00000
    131     -13.7060      1.00000
    132     -13.7040      1.00000
    133     -13.7026      1.00000
    134     -13.7008      1.00000
    135     -13.6954      1.00000
    136     -13.6887      1.00000
    137     -13.6875      1.00000
    138     -13.6855      1.00000
    139     -13.6809      1.00000
    140     -13.6781      1.00000
    141     -13.6773      1.00000
    142     -13.6760      1.00000
    143     -13.6743      1.00000
    144     -13.6727      1.00000
    145     -13.6664      1.00000
    146     -13.6642      1.00000
    147     -13.6624      1.00000
    148     -13.6611      1.00000
    149     -13.6608      1.00000
    150     -13.6576      1.00000
    151     -13.6525      1.00000
    152     -13.6511      1.00000
    153     -13.6444      1.00000
    154     -13.6421      1.00000
    155     -13.6417      1.00000
    156     -13.6369      1.00000
    157     -13.6360      1.00000
    158     -13.6355      1.00000
    159     -13.6328      1.00000
    160     -13.6300      1.00000
    161     -13.6276      1.00000
    162     -13.6270      1.00000
    163     -13.6268      1.00000
    164     -13.6200      1.00000
    165     -13.6164      1.00000
    166     -13.6153      1.00000
    167     -13.6034      1.00000
    168     -13.5964      1.00000
    169     -13.5889      1.00000
    170     -13.5872      1.00000
    171     -13.5831      1.00000
    172     -13.5793      1.00000
    173     -13.5735      1.00000
    174     -13.5071      1.00000
    175     -13.4846      1.00000
    176     -13.4380      1.00000
    177     -11.7971      1.00000
    178     -11.6827      1.00000
    179     -11.6168      1.00000
    180     -11.5803      1.00000
    181     -11.1960      1.00000
    182     -11.1912      1.00000
    183     -11.0737      1.00000
    184     -11.0633      1.00000
    185     -11.0228      1.00000
    186     -10.9462      1.00000
    187     -10.9412      1.00000
    188     -10.8979      1.00000
    189     -10.8936      1.00000
    190     -10.8323      1.00000
    191     -10.7955      1.00000
    192     -10.7374      1.00000
    193     -10.3981      1.00000
    194     -10.3647      1.00000
    195     -10.3143      1.00000
    196     -10.3016      1.00000
    197     -10.2625      1.00000
    198     -10.2239      1.00000
    199     -10.1789      1.00000
    200     -10.1494      1.00000
    201     -10.0737      1.00000
    202     -10.0484      1.00000
    203     -10.0191      1.00000
    204     -10.0083      1.00000
    205      -9.4639      1.00000
    206      -9.2818      1.00000
    207      -9.1620      1.00000
    208      -9.1455      1.00000
    209      -9.1278      1.00000
    210      -9.1106      1.00000
    211      -9.0928      1.00000
    212      -9.0817      1.00000
    213      -9.0712      1.00000
    214      -9.0290      1.00000
    215      -9.0068      1.00000
    216      -8.9016      1.00000
    217      -8.8642      1.00000
    218      -8.7152      1.00000
    219      -8.6578      1.00000
    220      -8.6289      1.00000
    221      -8.5005      1.00000
    222      -8.4123      1.00000
    223      -8.3071      1.00000
    224      -8.2611      1.00000
    225      -8.2380      1.00000
    226      -8.2300      1.00000
    227      -8.2145      1.00000
    228      -8.2125      1.00000
    229      -8.1939      1.00000
    230      -8.1924      1.00000
    231      -8.1814      1.00000
    232      -8.1512      1.00000
    233      -8.1261      1.00000
    234      -8.1021      1.00000
    235      -8.0866      1.00000
    236      -8.0733      1.00000
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    768      12.0122      0.00000
 Fermi energy:        -0.8797005407

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7870      1.00000
      2     -23.7606      1.00000
      3     -23.7492      1.00000
      4     -23.7481      1.00000
      5     -23.6352      1.00000
      6     -23.6220      1.00000
      7     -23.6120      1.00000
      8     -23.6072      1.00000
      9     -23.3721      1.00000
     10     -23.3414      1.00000
     11     -23.3358      1.00000
     12     -23.3157      1.00000
     13     -23.3026      1.00000
     14     -23.2837      1.00000
     15     -23.2695      1.00000
     16     -23.2516      1.00000
     17     -23.0706      1.00000
     18     -23.0452      1.00000
     19     -23.0324      1.00000
     20     -23.0189      1.00000
     21     -23.0153      1.00000
     22     -23.0113      1.00000
     23     -22.9966      1.00000
     24     -22.9922      1.00000
     25     -22.9894      1.00000
     26     -22.9741      1.00000
     27     -22.9605      1.00000
     28     -22.9532      1.00000
     29     -22.6244      1.00000
     30     -22.5906      1.00000
     31     -22.5740      1.00000
     32     -22.5534      1.00000
     33     -22.4540      1.00000
     34     -22.3853      1.00000
     35     -22.3677      1.00000
     36     -22.3566      1.00000
     37     -22.3480      1.00000
     38     -22.3272      1.00000
     39     -22.3147      1.00000
     40     -22.3094      1.00000
     41     -22.2983      1.00000
     42     -22.2968      1.00000
     43     -22.2773      1.00000
     44     -22.2670      1.00000
     45     -21.8526      1.00000
     46     -21.8508      1.00000
     47     -21.8299      1.00000
     48     -21.8264      1.00000
     49     -21.8258      1.00000
     50     -21.8218      1.00000
     51     -21.8205      1.00000
     52     -21.8158      1.00000
     53     -21.8132      1.00000
     54     -21.8115      1.00000
     55     -21.8105      1.00000
     56     -21.8086      1.00000
     57     -21.8019      1.00000
     58     -21.7997      1.00000
     59     -21.7972      1.00000
     60     -21.7959      1.00000
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    652       9.8987      0.00000
    653       9.9095      0.00000
    654       9.9184      0.00000
    655       9.9659      0.00000
    656       9.9851      0.00000
    657       9.9975      0.00000
    658      10.0152      0.00000
    659      10.0351      0.00000
    660      10.0578      0.00000
    661      10.0636      0.00000
    662      10.0720      0.00000
    663      10.0901      0.00000
    664      10.1092      0.00000
    665      10.1277      0.00000
    666      10.1580      0.00000
    667      10.1701      0.00000
    668      10.1858      0.00000
    669      10.1953      0.00000
    670      10.2244      0.00000
    671      10.2312      0.00000
    672      10.2451      0.00000
    673      10.2650      0.00000
    674      10.2717      0.00000
    675      10.2897      0.00000
    676      10.3285      0.00000
    677      10.3449      0.00000
    678      10.3560      0.00000
    679      10.3887      0.00000
    680      10.3974      0.00000
    681      10.4367      0.00000
    682      10.4526      0.00000
    683      10.4625      0.00000
    684      10.5021      0.00000
    685      10.5251      0.00000
    686      10.5733      0.00000
    687      10.5777      0.00000
    688      10.5837      0.00000
    689      10.6333      0.00000
    690      10.6366      0.00000
    691      10.6601      0.00000
    692      10.6693      0.00000
    693      10.6854      0.00000
    694      10.6869      0.00000
    695      10.7013      0.00000
    696      10.7462      0.00000
    697      10.7604      0.00000
    698      10.7770      0.00000
    699      10.8581      0.00000
    700      10.8787      0.00000
    701      10.8965      0.00000
    702      10.9013      0.00000
    703      10.9170      0.00000
    704      10.9444      0.00000
    705      10.9574      0.00000
    706      10.9658      0.00000
    707      10.9783      0.00000
    708      11.0032      0.00000
    709      11.0286      0.00000
    710      11.0497      0.00000
    711      11.0887      0.00000
    712      11.1158      0.00000
    713      11.1343      0.00000
    714      11.1379      0.00000
    715      11.1548      0.00000
    716      11.1670      0.00000
    717      11.1988      0.00000
    718      11.2229      0.00000
    719      11.2341      0.00000
    720      11.2370      0.00000
    721      11.2541      0.00000
    722      11.2849      0.00000
    723      11.3263      0.00000
    724      11.3489      0.00000
    725      11.3731      0.00000
    726      11.3875      0.00000
    727      11.3959      0.00000
    728      11.4122      0.00000
    729      11.4144      0.00000
    730      11.4443      0.00000
    731      11.4810      0.00000
    732      11.4892      0.00000
    733      11.5046      0.00000
    734      11.5082      0.00000
    735      11.5356      0.00000
    736      11.5630      0.00000
    737      11.5771      0.00000
    738      11.5814      0.00000
    739      11.6000      0.00000
    740      11.6116      0.00000
    741      11.6236      0.00000
    742      11.6398      0.00000
    743      11.6631      0.00000
    744      11.6742      0.00000
    745      11.6909      0.00000
    746      11.6945      0.00000
    747      11.6994      0.00000
    748      11.7041      0.00000
    749      11.7306      0.00000
    750      11.7377      0.00000
    751      11.7474      0.00000
    752      11.7532      0.00000
    753      11.7944      0.00000
    754      11.8070      0.00000
    755      11.8206      0.00000
    756      11.8336      0.00000
    757      11.8500      0.00000
    758      11.8549      0.00000
    759      11.8785      0.00000
    760      11.8860      0.00000
    761      11.9136      0.00000
    762      11.9284      0.00000
    763      11.9310      0.00000
    764      11.9451      0.00000
    765      11.9502      0.00000
    766      11.9717      0.00000
    767      11.9957      0.00000
    768      12.0177      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
-14.250  -0.001  -0.016 -13.503  -0.001  -0.014   0.000   0.001
 -0.001 -14.266  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.274  -0.014  -0.003 -13.525   0.001   0.001
-13.503  -0.001  -0.014 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.525  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.250  -0.001  -0.016 -13.503  -0.001  -0.014   0.000   0.001
 -0.001 -14.266  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.274  -0.014  -0.003 -13.525   0.001   0.001
-13.503  -0.001  -0.014 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.525  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.885   0.052  -0.154  -0.838  -0.055   0.139   0.015   0.004   0.009  -0.000   0.016  -0.005  -0.008
  0.052   2.754  -0.024  -0.055  -0.724   0.020  -0.051  -0.009  -0.005   0.029  -0.020   0.001  -0.011
 -0.154  -0.024   2.626   0.139   0.020  -0.602   0.025   0.005  -0.010  -0.005  -0.010  -0.027   0.009
 -0.838  -0.055   0.139   0.795   0.058  -0.123  -0.025   0.001  -0.007  -0.001  -0.015   0.004   0.006
 -0.055  -0.724   0.020   0.058   0.699  -0.015   0.076  -0.002   0.005  -0.026   0.017  -0.000   0.009
  0.139   0.020  -0.602  -0.123  -0.015   0.583  -0.037   0.001   0.009   0.004   0.008   0.022  -0.007
  0.015  -0.051   0.025  -0.025   0.076  -0.037   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.005   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.010  -0.007   0.005   0.009  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
 -0.000   0.029  -0.005  -0.001  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.020  -0.010  -0.015   0.017   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.008  -0.011   0.009   0.006   0.009  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.002  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.002  -0.001   0.000   0.002   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.011
    3        0.023   5.956   0.027   6.006
    4        0.025   5.959   0.028   6.012
    5        0.023   5.957   0.027   6.007
    6        0.024   5.958   0.027   6.009
    7        0.024   5.959   0.028   6.011
    8        0.024   5.957   0.027   6.008
    9        0.024   5.957   0.027   6.007
   10        0.024   5.958   0.028   6.009
   11        0.024   5.958   0.027   6.009
   12        0.024   5.958   0.028   6.011
   13        0.023   5.956   0.027   6.006
   14        0.026   5.963   0.031   6.020
   15        0.024   5.957   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.475   0.000   0.883
   19        0.408   0.475   0.000   0.883
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.884
   22        0.408   0.476   0.000   0.884
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.882
   25        0.409   0.476   0.000   0.885
   26        0.409   0.477   0.000   0.887
   27        0.409   0.478   0.000   0.887
   28        0.408   0.475   0.000   0.883
   29        0.408   0.475   0.000   0.883
   30        0.408   0.474   0.000   0.882
   31        0.407   0.472   0.000   0.879
   32        0.669   1.043   0.000   1.712
   33        0.668   1.041   0.000   1.710
   34        0.670   1.046   0.000   1.716
   35        0.667   1.038   0.000   1.705
   36        0.669   1.042   0.000   1.711
   37        0.669   1.044   0.000   1.714
   38        0.670   1.045   0.000   1.714
   39        0.670   1.045   0.000   1.715
   40        0.670   1.049   0.000   1.719
   41        0.669   1.043   0.000   1.713
   42        0.669   1.043   0.000   1.712
   43        0.670   1.044   0.000   1.714
   44        0.674   1.052   0.000   1.726
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.713
   47        0.669   1.043   0.000   1.712
   48        0.673   1.050   0.000   1.723
   49        0.674   1.048   0.000   1.722
   50        0.671   1.045   0.000   1.716
   51        0.670   1.041   0.000   1.711
   52        0.670   1.043   0.000   1.714
   53        0.673   1.051   0.000   1.723
   54        0.671   1.045   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.045   0.000   1.715
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.713
   59        0.671   1.045   0.000   1.715
   60        0.670   1.044   0.000   1.714
   61        0.670   1.044   0.000   1.714
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.716
   64        0.675   1.049   0.000   1.724
   65        0.673   1.046   0.000   1.719
   66        0.672   1.043   0.000   1.714
   67        0.672   1.041   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.042   0.000   1.714
   77        0.672   1.044   0.000   1.716
   78        0.672   1.043   0.000   1.716
   79        0.672   1.042   0.000   1.714
   80        1.552   3.706   0.000   5.258
   81        1.551   3.699   0.000   5.250
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.555   3.648   0.000   5.203
   85        1.551   3.700   0.000   5.250
   86        1.551   3.700   0.000   5.250
   87        1.551   3.699   0.000   5.250
   88        1.551   3.699   0.000   5.250
   89        1.550   3.699   0.000   5.249
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.550   3.699   0.000   5.249
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.252
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.292
   97        1.552   3.737   0.000   5.289
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.282
  100        1.551   3.733   0.000   5.284
  101        1.551   3.734   0.000   5.284
  102        1.551   3.734   0.000   5.285
  103        1.551   3.734   0.000   5.285
  104        1.551   3.734   0.000   5.284
  105        1.551   3.734   0.000   5.285
  106        1.551   3.734   0.000   5.285
  107        1.551   3.735   0.000   5.286
  108        1.551   3.734   0.000   5.285
  109        1.551   3.735   0.000   5.285
  110        1.551   3.733   0.000   5.283
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.552   3.706   0.000   5.258
  115        1.551   3.706   0.000   5.257
  116        1.551   3.705   0.000   5.256
  117        1.552   3.707   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.706   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.551   3.706   0.000   5.258
  123        1.552   3.707   0.000   5.258
  124        1.551   3.705   0.000   5.256
  125        1.552   3.707   0.000   5.258
  126        1.551   3.705   0.000   5.256
  127        1.552   3.706   0.000   5.257
  128        1.551   3.757   0.000   5.307
  129        1.549   3.749   0.000   5.299
  130        1.550   3.753   0.000   5.303
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.753   0.000   5.304
  134        1.550   3.752   0.000   5.301
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.759   0.000   5.310
  139        1.550   3.752   0.000   5.302
  140        1.550   3.752   0.000   5.302
  141        1.550   3.753   0.000   5.303
  142        1.551   3.756   0.000   5.306
  143        1.550   3.754   0.000   5.305
  144        1.558   3.634   0.000   5.192
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.690   0.000   5.243
  149        1.553   3.691   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.553   3.692   0.000   5.246
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.693   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.733   0.000   5.288
  161        1.554   3.732   0.000   5.286
  162        1.555   3.732   0.000   5.287
  163        1.554   3.731   0.000   5.285
  164        1.555   3.732   0.000   5.287
  165        1.555   3.733   0.000   5.288
  166        1.555   3.734   0.000   5.289
  167        1.555   3.733   0.000   5.287
  168        1.555   3.733   0.000   5.288
  169        1.555   3.733   0.000   5.287
  170        1.555   3.732   0.000   5.287
  171        1.555   3.733   0.000   5.288
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.288
  174        1.555   3.734   0.000   5.288
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.553   3.699   0.000   5.253
  178        1.558   3.638   0.000   5.196
  179        1.554   3.699   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.700   0.000   5.253
  182        1.554   3.697   0.000   5.251
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.253
  185        1.554   3.701   0.000   5.255
  186        1.553   3.698   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.553   3.699   0.000   5.252
  191        1.554   3.698   0.000   5.252
  192        1.554   3.740   0.000   5.293
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.553   3.740   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.295
  199        1.554   3.742   0.000   5.296
  200        1.554   3.742   0.000   5.296
  201        1.553   3.743   0.000   5.296
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.740   0.000   5.294
  207        1.554   3.741   0.000   5.294
  208        0.453   0.686   5.974   7.113
--------------------------------------------------
tot        237.884 629.166   6.415 873.465



 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  -0.000
    4       -0.000   0.000   0.000   0.000
    5       -0.000  -0.000   0.000  -0.000
    6        0.000   0.000   0.000   0.000
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000  -0.000   0.000  -0.000
   11        0.000   0.000  -0.000   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000  -0.000   0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000  -0.000   0.000  -0.000
   17       -0.000   0.000   0.000   0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000   0.000   0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22       -0.000  -0.000   0.000  -0.000
   23        0.000  -0.000   0.000  -0.000
   24       -0.000  -0.000   0.000  -0.000
   25       -0.000  -0.000   0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.000   0.000
   28       -0.000  -0.000   0.000  -0.000
   29       -0.000   0.000   0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31        0.000  -0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36       -0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000
   39        0.000  -0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000   0.000   0.000   0.000
   44        0.003   0.005   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.003   0.000   0.005
   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        0.007   0.060   0.000   0.067
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.038
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130       -0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132       -0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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   0.000   0.000   0.000
  143        0.000   0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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   0.000   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        0.004   0.007   0.000   0.011
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.009   0.047   2.647   2.703
--------------------------------------------------
tot          0.039   0.196   2.647   2.882

    FORLOC:  cpu time      0.0169: real time      0.0170
    FORHF :  cpu time    152.1838: real time    152.9231
    FORNL :  cpu time      0.6562: real time      0.6592
    STRESS:  cpu time      2.0531: real time      2.0624
    FORCOR:  cpu time      0.0310: real time      0.0311
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14317.18034-13289.73345-14477.88118   366.09964  -304.26155   960.89158
  Hartree  8841.54078  9804.97457  8741.19046   236.19411  -201.83758   750.66485
  E(xc)   -3237.42722 -3233.86163 -3236.92018    -1.06565     0.18162     0.06343
  Local  -10585.54755-12550.66493-10308.76001  -604.36633   507.99569 -1708.02220
  n-local  -222.69289  -279.90136  -247.40359    13.60680    -0.69816    -1.35991
  augment   747.48505   752.29078   750.97270    -2.17899     0.31585    -0.58177
  Kinetic 19503.18606 19512.87658 19521.18347    -1.56674    13.69922    -1.99872
  Fock    -3108.53796 -3102.75434 -3108.32230    -1.11714    -1.14195     0.32384
  -------------------------------------------------------------------------------------
  Total     -79.26759   -86.86731   -66.03416     5.60570    14.25314    -0.01890
  in kB     -41.90408   -45.92160   -34.90835     2.96340     7.53479    -0.00999
  external pressure =      -40.91 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 -.219E+02 0.341E+02   -.400E+01 0.217E+02 -.336E+02   0.217E+00 0.155E+00 -.400E+00
   -.980E+00 -.118E+02 0.235E+02   0.666E+00 0.114E+02 -.231E+02   0.245E+00 0.290E+00 -.326E+00
   -.736E+01 0.178E+02 0.407E+02   0.716E+01 -.181E+02 -.401E+02   0.150E+00 0.227E+00 -.486E+00
   0.162E+01 -.104E+02 0.355E+02   -.188E+01 0.101E+02 -.350E+02   0.208E+00 0.273E+00 -.442E+00
   0.226E+01 -.109E+02 0.356E+02   -.252E+01 0.106E+02 -.350E+02   0.198E+00 0.236E+00 -.440E+00
   0.472E+01 -.632E+01 0.294E+02   -.499E+01 0.601E+01 -.288E+02   0.209E+00 0.238E+00 -.418E+00
   0.402E+01 -.462E+01 0.348E+02   -.438E+01 0.431E+01 -.342E+02   0.276E+00 0.245E+00 -.437E+00
   0.402E+01 -.808E+01 0.334E+02   -.432E+01 0.778E+01 -.328E+02   0.229E+00 0.229E+00 -.418E+00
   0.781E+00 0.427E+01 -.327E+02   -.556E+00 -.393E+01 0.321E+02   -.176E+00 -.263E+00 0.466E+00
   0.630E+00 0.904E+01 -.336E+02   -.393E+00 -.875E+01 0.331E+02   -.183E+00 -.231E+00 0.432E+00
   -.273E+01 0.134E+02 -.321E+02   0.299E+01 -.131E+02 0.315E+02   -.203E+00 -.231E+00 0.462E+00
   -.194E+01 0.882E+01 -.308E+02   0.224E+01 -.851E+01 0.302E+02   -.229E+00 -.250E+00 0.426E+00
   -.591E+01 0.177E+01 -.298E+02   0.622E+01 -.148E+01 0.293E+02   -.236E+00 -.229E+00 0.425E+00
   -.172E+02 0.177E+02 -.698E+02   0.173E+02 -.173E+02 0.688E+02   -.151E-01 -.348E+00 0.771E+00
   -.114E+01 0.117E+02 -.336E+02   0.147E+01 -.114E+02 0.331E+02   -.255E+00 -.261E+00 0.429E+00
   -.404E+01 0.551E+01 -.322E+02   0.431E+01 -.520E+01 0.317E+02   -.201E+00 -.241E+00 0.416E+00
   -.168E+02 -.417E+01 -.657E+01   0.157E+02 0.390E+01 0.570E+01   0.111E+01 0.307E+00 0.921E+00
   -.141E+02 -.741E+01 -.571E+01   0.132E+02 0.668E+01 0.488E+01   0.955E+00 0.822E+00 0.863E+00
   -.142E+02 -.702E+01 -.589E+01   0.133E+02 0.622E+01 0.510E+01   0.920E+00 0.870E+00 0.808E+00
   -.115E+02 -.806E+01 -.286E+01   0.111E+02 0.731E+01 0.234E+01   0.458E+00 0.856E+00 0.530E+00
   -.127E+02 -.715E+01 -.701E+01   0.119E+02 0.647E+01 0.612E+01   0.886E+00 0.760E+00 0.933E+00
   -.137E+02 -.643E+01 -.506E+01   0.128E+02 0.568E+01 0.422E+01   0.919E+00 0.841E+00 0.874E+00
   -.138E+02 -.674E+01 -.555E+01   0.128E+02 0.602E+01 0.478E+01   0.100E+01 0.820E+00 0.805E+00
   0.144E+02 0.773E+01 0.600E+01   -.135E+02 -.700E+01 -.512E+01   -.930E+00 -.817E+00 -.928E+00
   0.138E+02 0.581E+01 0.545E+01   -.130E+02 -.505E+01 -.471E+01   -.912E+00 -.845E+00 -.800E+00
   0.159E+02 0.630E+01 0.103E+02   -.151E+02 -.565E+01 -.956E+01   -.834E+00 -.739E+00 -.768E+00
   0.145E+02 0.102E+02 0.658E+01   -.136E+02 -.929E+01 -.564E+01   -.889E+00 -.989E+00 -.989E+00
   0.138E+02 0.727E+01 0.481E+01   -.128E+02 -.653E+01 -.406E+01   -.101E+01 -.823E+00 -.773E+00
   0.126E+02 0.185E+01 0.295E+01   -.117E+02 -.113E+01 -.207E+01   -.976E+00 -.784E+00 -.923E+00
   0.134E+02 0.754E+01 0.583E+01   -.125E+02 -.677E+01 -.513E+01   -.970E+00 -.855E+00 -.720E+00
   0.135E+02 0.915E+01 0.360E+01   -.125E+02 -.851E+01 -.279E+01   -.103E+01 -.716E+00 -.849E+00
   -.213E+02 -.140E+02 -.213E+02   0.233E+02 0.142E+02 0.207E+02   -.201E+01 -.244E+00 0.575E+00
   -.186E+02 -.176E+02 -.233E+02   0.207E+02 0.180E+02 0.225E+02   -.208E+01 -.395E+00 0.779E+00
   -.252E+02 -.112E+02 -.152E+02   0.272E+02 0.115E+02 0.146E+02   -.194E+01 -.273E+00 0.569E+00
   -.218E+02 -.657E+01 -.247E+02   0.239E+02 0.674E+01 0.240E+02   -.207E+01 -.176E+00 0.682E+00
   -.209E+02 -.120E+02 -.212E+02   0.229E+02 0.122E+02 0.205E+02   -.194E+01 -.237E+00 0.740E+00
   -.204E+02 -.144E+02 -.191E+02   0.225E+02 0.148E+02 0.185E+02   -.206E+01 -.402E+00 0.561E+00
   -.193E+02 -.131E+02 -.190E+02   0.213E+02 0.134E+02 0.182E+02   -.202E+01 -.289E+00 0.730E+00
   -.194E+02 -.106E+02 -.203E+02   0.215E+02 0.109E+02 0.196E+02   -.205E+01 -.342E+00 0.646E+00
   0.273E+02 0.857E+01 0.193E+02   -.299E+02 -.911E+01 -.188E+02   0.248E+01 0.573E+00 -.459E+00
   0.224E+02 0.128E+02 0.209E+02   -.244E+02 -.130E+02 -.200E+02   0.197E+01 0.233E+00 -.838E+00
   0.212E+02 0.142E+02 0.215E+02   -.232E+02 -.145E+02 -.208E+02   0.199E+01 0.315E+00 -.687E+00
   0.210E+02 0.140E+02 0.197E+02   -.230E+02 -.142E+02 -.192E+02   0.197E+01 0.288E+00 -.519E+00
   0.310E+00 0.103E+02 0.237E+02   -.324E+01 -.110E+02 -.226E+02   0.288E+01 0.753E+00 -.112E+01
   0.209E+02 0.115E+02 0.196E+02   -.229E+02 -.119E+02 -.190E+02   0.189E+01 0.316E+00 -.600E+00
   0.206E+02 0.119E+02 0.209E+02   -.227E+02 -.122E+02 -.203E+02   0.201E+01 0.249E+00 -.689E+00
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   -.754E+02 -.493E+02 0.741E+02   0.891E+02 0.556E+02 -.875E+02   -.111E+02 -.515E+01 0.109E+02
   -.756E+02 -.347E+02 0.762E+02   0.895E+02 0.416E+02 -.897E+02   -.113E+02 -.560E+01 0.110E+02
   -.778E+02 -.471E+02 0.834E+02   0.915E+02 0.534E+02 -.971E+02   -.112E+02 -.513E+01 0.111E+02
   -.777E+02 -.549E+02 0.758E+02   0.909E+02 0.615E+02 -.890E+02   -.108E+02 -.538E+01 0.107E+02
   -.760E+02 -.469E+02 0.766E+02   0.897E+02 0.533E+02 -.902E+02   -.111E+02 -.520E+01 0.111E+02
   -.737E+02 -.455E+02 0.760E+02   0.872E+02 0.521E+02 -.892E+02   -.110E+02 -.536E+01 0.107E+02
   -.745E+02 -.495E+02 0.784E+02   0.882E+02 0.562E+02 -.918E+02   -.111E+02 -.545E+01 0.108E+02
   0.782E+02 0.451E+02 -.765E+02   -.920E+02 -.514E+02 0.900E+02   0.112E+02 0.508E+01 -.110E+02
   0.871E+02 0.461E+02 -.760E+02   -.100E+03 -.526E+02 0.881E+02   0.105E+02 0.531E+01 -.975E+01
   0.754E+02 0.523E+02 -.767E+02   -.892E+02 -.586E+02 0.902E+02   0.112E+02 0.517E+01 -.110E+02
   0.749E+02 0.512E+02 -.768E+02   -.885E+02 -.580E+02 0.902E+02   0.111E+02 0.551E+01 -.109E+02
   0.749E+02 0.464E+02 -.777E+02   -.885E+02 -.529E+02 0.910E+02   0.110E+02 0.533E+01 -.109E+02
   0.608E+02 0.463E+02 -.820E+02   -.747E+02 -.528E+02 0.950E+02   0.113E+02 0.524E+01 -.106E+02
   0.763E+02 0.502E+02 -.772E+02   -.900E+02 -.566E+02 0.907E+02   0.111E+02 0.524E+01 -.109E+02
   0.764E+02 0.486E+02 -.775E+02   -.901E+02 -.552E+02 0.910E+02   0.111E+02 0.541E+01 -.110E+02
   -.309E+02 -.329E+02 -.180E+02   0.309E+02 0.316E+02 0.172E+02   0.249E+00 0.137E+01 0.953E+00
 -----------------------------------------------------------------------------------------------
   0.990E+00 -.241E+01 0.236E+01   -.362E-12 -.185E-12 -.327E-12   -.807E+00 0.216E+01 -.197E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59395      2.64571      4.98743         0.005031     -0.004239      0.001160
      1.59567     -1.03546     11.89484        -0.001623     -0.010113      0.002295
      1.80636     10.16952      5.00265        -0.005478     -0.012339      0.008612
     -0.18769      6.48121     11.88295         0.000217     -0.008351      0.002637
     10.91612      2.62240      5.00328        -0.001421     -0.005654      0.003540
      8.92987     -1.03061     11.87726        -0.001015     -0.004889      0.002485
      9.10274     10.12165      5.01430        -0.001324     -0.000796      0.002258
      7.12413      6.48989     11.86030        -0.003900     -0.007342      0.004076
     -0.05417      1.25443      1.86671         0.000085      0.009569     -0.003774
     -2.02309     -2.41587      8.76486         0.000785      0.004812     -0.005437
     -1.86109      8.75436      1.87130         0.000082      0.008018     -0.003956
     -3.83147      5.11748      8.75473         0.003227      0.001098     -0.002548
      7.27916      1.23482      1.89438         0.002480      0.007004     -0.004952
      5.30900     -2.37710      8.72408         0.002978      0.006151     -0.001597
      5.47867      8.76692      1.87009         0.003481      0.004366     -0.001314
      3.48149      5.11052      8.76057         0.004464      0.004924     -0.002496
      1.86172     -5.26765     12.34356        -0.005674     -0.003578      0.011893
      2.04161      5.94934      5.45785        -0.011737      0.008880     -0.006848
      0.05730      2.29815     12.32712        -0.010816     -0.014106     -0.009279
     11.19139     -1.59160      5.44976         0.004477      0.014014      0.002075
      9.17925     -5.23771     12.33221         0.004769      0.001089      0.004125
      9.36862      5.94230      5.45366        -0.001944      0.008834     -0.000921
      7.38030      2.27842     12.33474         0.000927      0.015435      0.004956
     -0.30241      5.45570      1.42169         0.000504     -0.008158     -0.005219
     -2.28087      1.81557      8.30838         0.000435      0.001114     -0.025019
     -2.12422     12.95866      1.39903         0.011722     -0.019074     -0.006838
     -4.10058      9.29611      8.30881         0.004238      0.002314     -0.004756
      7.01769      5.44727      1.43264        -0.009473     -0.000447      0.004277
      5.04124      1.78522      8.30761        -0.011010      0.014970     -0.004560
      5.22547     12.95847      1.42028        -0.003442     -0.002886      0.002415
      3.22614      9.34183      8.30257         0.005060     -0.008748     -0.003266
      3.82912      5.38978      1.16450         0.005640     -0.006226      0.012672
      1.84546      1.74317      8.05365         0.005755     -0.019973     -0.005365
      2.03037     12.89138      1.15040         0.008764      0.006280     -0.013713
      0.02967      9.29119      8.04377        -0.006653     -0.014349     -0.002775
     11.15618      5.38489      1.16885         0.007637     -0.005224     -0.003073
      9.19226      1.73898      8.06493         0.004618     -0.002095      0.011246
      9.34776     12.90723      1.15495        -0.014834      0.009134     -0.004468
      7.36418      9.23784      8.06132         0.002285     -0.005077      0.001531
     -0.28687     -1.50341      5.71189        -0.017611      0.035565      0.013849
     -2.28014     -5.16758     12.57124        -0.013026      0.000686     -0.001265
     -2.09228      6.01439      5.70832         0.001844      0.015384     -0.009898
     -4.08097      2.33746     12.58424        -0.015909      0.024806     -0.011832
      7.11209     -1.51308      5.72379         0.003323      0.012548     -0.002686
      5.04672     -5.17990     12.59648        -0.000382      0.011234      0.011289
      5.22838      5.99730      5.72025         0.000329      0.000771     -0.005200
      3.24670      2.35111     12.58330        -0.004247     -0.025029      0.015661
      3.77247      2.41169      1.04637        -0.020002      0.014175     -0.000711
      1.76110     -1.26397      8.01566        -0.012762     -0.004776     -0.012393
      1.97367      9.92096      1.05733        -0.021239      0.022738      0.014675
     -0.01066      6.29868      7.94235        -0.000712      0.016956     -0.008765
     11.10672      2.40010      1.06785         0.009203      0.005538     -0.008221
      9.19038     -1.24573      7.96130         0.005277      0.008290     -0.003874
      9.30033      9.92306      1.06080        -0.004550      0.004502     -0.018351
      7.31990      6.25903      7.94658         0.000955      0.016224      0.005526
     -0.23771      1.48184      5.81929        -0.001971     -0.028655     -0.010302
     -2.22377     -2.18578     12.68583        -0.013863     -0.008788      0.016633
     -2.05115      8.99730      5.81334         0.002376     -0.017280      0.005764
     -4.02837      5.31310     12.68239        -0.015030     -0.015974      0.003332
      7.09865      1.46192      5.82799         0.001742      0.011334      0.014182
      5.09598     -2.19441     12.70029        -0.004494     -0.013667      0.010986
      5.27773      8.98331      5.82136         0.015511      0.006935     -0.003903
      3.29175      5.33288     12.68089         0.004290      0.012601     -0.003857
      3.63554     -0.20905      2.67523        -0.020395     -0.016815     -0.001318
      1.61406     -3.86796      9.64003        -0.012039      0.005554     -0.004467
      1.83846      7.31492      2.72756         0.011890     -0.026746     -0.018069
     -0.13816      3.68240      9.60541         0.001798     -0.006799     -0.022232
     10.96287     -0.21233      2.72657        -0.001941      0.012783      0.002465
      8.99145     -3.85813      9.61579         0.006707     -0.009289      0.014928
      9.16249      7.31197      2.72841        -0.003542     -0.016249      0.002348
      7.18104      3.64663      9.61561         0.004492     -0.001347     -0.013549
     -0.09887      4.09059      4.14971        -0.006098     -0.008164      0.001925
     -2.08221      0.42704     11.02476        -0.008110      0.000913     -0.008741
     -1.95097     11.59589      4.12081        -0.013794     -0.002640     -0.039007
     -3.88728      7.92794     11.02790        -0.019604     -0.001956      0.003707
      7.22261      4.07699      4.15921         0.007681      0.006699     -0.005292
      5.23794      0.41643     11.03564        -0.007661      0.016201     -0.010254
      5.46799     11.58601      4.14285         0.012783     -0.002840     -0.003559
      3.43607      7.94549     11.02080         0.008255     -0.000710      0.017958
     -1.80054     -1.95282      5.84508         0.003976     -0.001679      0.006067
     -3.80103     -5.61174     12.70394         0.010660      0.001600      0.001968
     -3.61413      5.57261      5.83743        -0.008580      0.007308      0.004316
     -5.60347      1.89996     12.71647        -0.005788     -0.002847      0.007244
      5.60772     -1.97871      5.90594         0.026609      0.013529      0.009650
      3.52881     -5.63541     12.73179         0.000615      0.003871     -0.006472
      3.70456      5.56248      5.85128        -0.005206     -0.001592     -0.003460
      1.72221      1.91742     12.71377         0.001826      0.011727      0.010518
      5.35230      5.82922      1.03996         0.001793     -0.005310     -0.001253
      3.37370      2.16055      7.92023         0.001336     -0.016151      0.010959
      3.55578     13.32025      1.03418         0.005439      0.001414     -0.003780
      1.55611      9.72377      7.92462         0.003533     -0.005643      0.005223
     12.67899      5.82616      1.03777        -0.009618     -0.000988      0.003016
     10.70571      2.20534      7.92494         0.008020     -0.006783     -0.001938
     10.86729     13.35000      1.00943         0.019370      0.006067      0.000152
      8.88661      9.67027      7.91861        -0.005003     -0.005357      0.000122
      3.87880      1.35154      2.26006        -0.001011     -0.002794     -0.000205
      1.79192     -2.28236      9.26947         0.000467     -0.001230     -0.015518
      2.10292      8.86925      2.28085         0.004782     -0.004226      0.001651
      0.11667      5.24351      9.16766        -0.007174      0.002830     -0.010372
     11.22256      1.34868      2.29511         0.005025      0.001481     -0.009527
      9.29301     -2.30506      9.18234        -0.006260      0.000947     -0.010267
      9.41683      8.86967      2.28555         0.009617      0.008325     -0.000669
      7.44984      5.20016      9.16472        -0.004516      0.000006     -0.007790
     -0.36080      2.53387      4.59416         0.003758     -0.006944      0.015623
     -2.33749     -1.13235     11.46147         0.003835     -0.002336      0.002929
     -2.19633     10.04565      4.58513        -0.027212     -0.032131      0.002338
     -4.16325      6.37332     11.46656         0.008884     -0.009055      0.010927
      6.97282      2.52061      4.60800         0.001058     -0.006882      0.012224
      4.97373     -1.13846     11.47892        -0.008109     -0.020472      0.002400
      5.18087     10.03425      4.59103         0.000280      0.002078      0.017674
      3.17286      6.38445     11.45333         0.002520     -0.001937      0.000181
      5.02938      2.31824      0.09665         0.003297     -0.006530     -0.005010
      3.07318     -1.43506      7.14795         0.013057     -0.001714      0.020896
      3.21918      9.85770      0.08682         0.029061     -0.015541     -0.004443
      1.23675      6.22123      6.97384         0.010192     -0.017480     -0.009983
     12.35705      2.31670      0.10209        -0.004346     -0.004095      0.008664
     10.43339     -1.33333      6.99014        -0.013537     -0.001151      0.014293
     10.54994      9.83931      0.09691         0.016868     -0.007964      0.002154
      8.56484      6.19546      6.97411         0.003715     -0.008524     -0.003415
     -1.48603      1.55668      6.78510         0.001448      0.009054      0.003972
     -3.46907     -2.10391     13.65775        -0.013978      0.009125      0.004872
     -3.29483      9.05996      6.78729        -0.001366      0.016091      0.001834
     -5.27663      5.38144     13.65043         0.013990      0.020978      0.005540
      5.84238      1.52304      6.78683         0.001090      0.005931      0.010462
      3.85228     -2.11608     13.67297        -0.010127      0.018074      0.006903
      4.02131      9.07475      6.77726        -0.023795      0.011967      0.005934
      2.04240      5.41096     13.64697         0.012244     -0.002014      0.001247
      4.85051     -1.08305      2.05968         0.002231     -0.012185      0.004586
      2.84210     -4.70214      8.97475        -0.002892      0.000615     -0.011467
      3.04885      6.42835      2.10331        -0.004266     -0.003951     -0.021051
      1.07971      2.80268      8.98368         0.007885     -0.011463     -0.009649
     12.17757     -1.08914      2.09944        -0.005456      0.004075      0.003034
     10.19769     -4.76167      9.01055         0.006185     -0.001764     -0.004722
     10.37520      6.42766      2.10467         0.006350      0.004008     -0.009833
      8.39931      2.75653      9.01470        -0.008945      0.010376     -0.000568
     -1.31214      4.97613      4.76809         0.008775      0.002474     -0.001161
     -3.30415      1.29474     11.64892        -0.001704      0.000776      0.017007
      0.46969     -2.53593      4.75096         0.006960     -0.004680     -0.004481
     -5.09589      8.82580     11.64090         0.006834     -0.005564     -0.001782
      6.00469      4.95563      4.78033         0.006617      0.001517      0.003843
      4.02483      1.30380     11.65177        -0.016486      0.022010      0.012835
      4.28311     12.49992      4.76477        -0.009479     -0.016904      0.010314
      2.22650      8.82286     11.65438        -0.009102      0.008442      0.000353
      3.76347     -0.22994      4.26818         0.028295     -0.009459     -0.006889
      1.73169     -3.95032     11.22397        -0.000735      0.007846     -0.000847
      1.93314      7.26406      4.31866         0.003939      0.004218     -0.006003
     -0.05101      3.62130     11.19679         0.012253      0.008948     -0.002362
     11.05172     -0.27234      4.31825         0.003835     -0.005872     -0.001386
      9.06036     -3.91197     11.20861        -0.003438      0.007739     -0.010935
      9.25684      7.26233      4.32044        -0.002277      0.000191     -0.008939
      7.25926      3.60249     11.20770         0.000775      0.000490     -0.000731
     -0.18604      4.13767      2.55731         0.005072     -0.004057      0.012623
     -2.16884      0.49000      9.43365         0.007525     -0.000684      0.010399
     -2.04419     11.63736      2.53166         0.001941     -0.029069      0.012216
     -3.97384      7.97311      9.43550         0.000259     -0.005078      0.011484
      7.12553      4.12775      2.56772        -0.003487      0.002290     -0.004730
      5.15278      0.47047      9.44424         0.003839     -0.013439     -0.004244
      5.36704     11.63679      2.55091         0.003451      0.000531      0.002890
      3.34147      8.01539      9.43032        -0.001911      0.005569      0.005303
      3.67986      3.87826      1.72651        -0.001625      0.025468     -0.017325
      1.67200      0.23615      8.62355         0.011628     -0.009845     -0.030338
      1.86745     11.39021      1.73368         0.002563      0.019461     -0.005023
     -0.12066      7.77594      8.60205         0.000692     -0.009373     -0.004754
     11.00951      3.87410      1.73459         0.005680      0.005801     -0.005450
      9.08904      0.22551      8.63100        -0.006983      0.006187     -0.008748
      9.20243     11.39822      1.72162         0.007159      0.011426      0.006867
      7.21415      7.72683      8.62495         0.000776      0.006468     -0.012567
     -0.13727      0.00806      5.15214         0.012147      0.011522      0.011534
     -2.13313     -3.65579     12.00979         0.002104     -0.000355      0.000166
     -1.94084      7.52558      5.14385        -0.000867     -0.009198      0.014688
     -3.92734      3.84345     12.00902        -0.015813      0.004367      0.017679
      7.22634     -0.00282      5.15074        -0.008767      0.015757      0.008004
      5.18634     -3.66831     12.03478         0.004517     -0.009971     -0.001206
      5.37605      7.50824      5.15884         0.004062     -0.005063      0.004268
      3.39875      3.86004     12.01535        -0.007634     -0.020229     -0.003869
      1.30741      4.55011      4.73110         0.001952      0.007575     -0.000119
     -0.68064      0.89870     11.60574         0.019149     -0.001931      0.003905
     -0.53318     12.05172      4.68339        -0.028803      0.043835      0.016328
     -2.47886      8.37290     11.61580        -0.004360     -0.003941     -0.006805
      8.63026      4.54524      4.72920         0.003396     -0.000728      0.002362
      6.64377      0.87908     11.61382         0.013186     -0.009206     -0.000975
      6.88156     12.03187      4.71976        -0.016688      0.006026      0.001265
      4.84349      8.40158     11.60303        -0.013355     -0.007719     -0.014249
      2.22554     -0.68615      2.12463        -0.004829      0.019178      0.000296
      0.21595     -4.34727      9.05770         0.017658      0.002802     -0.003414
      0.43042      6.85450      2.15058        -0.003609     -0.005839     -0.000778
     -1.54179      3.21565      9.02520         0.008766      0.007715      0.015198
      9.55730     -0.67471      2.14493        -0.005375     -0.009329     -0.005053
      7.58527     -4.30264      9.02225        -0.018902     -0.002517     -0.014436
      7.75390      6.84676      2.15773        -0.004517     -0.013597     -0.005851
      5.77739      3.18571      9.02931         0.010076      0.001424     -0.002219
      1.16204      1.77631      6.58130        -0.001934     -0.010408      0.006566
     -0.82555     -1.89065     13.45084         0.020469      0.003731      0.013474
     -0.65343      9.31602      6.56901         0.007913     -0.001634      0.017480
     -2.62480      5.60786     13.43801        -0.004709     -0.016912     -0.018982
      8.48999      1.76582      6.60215         0.005709     -0.001357      0.006936
      6.49729     -1.89622     13.45825         0.007706      0.004161      0.003309
      6.66997      9.27423      6.59573        -0.000782      0.001188     -0.002489
      4.68489      5.63518     13.44719         0.010479      0.008088      0.003041
      2.37470      2.11817      0.28321         0.011284      0.000203      0.007544
      0.40516     -1.54446      7.17720         0.001758      0.000164      0.007632
      0.57463      9.62088      0.29729         0.003142     -0.013336     -0.012401
     -1.40590      5.98734      7.17816         0.009739     -0.003228      0.014443
      9.70997      2.09880      0.30538        -0.009984      0.001196     -0.002608
      7.80819     -1.53341      7.18434        -0.021158     -0.003012      0.013028
      7.90251      9.62708      0.29638        -0.019385     -0.001283     -0.015202
      5.91951      5.96217      7.18768        -0.005796     -0.002034     -0.001527
      3.84486     -1.56468      5.48885         0.017791      0.018273     -0.000143
 -----------------------------------------------------------------------------------
    total drift:                                0.016325      0.048684      0.042699


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84184651 eV

  energy  without entropy=    -2156.84184651  energy(sigma->0) =    -2156.84184651

 d Force = 0.9986576E-03[ 0.560E-03, 0.144E-02]  d Energy = 0.1019900E-02-0.212E-04
 d Force =-0.2627410E+01[-0.263E+01,-0.263E+01]  d Ewald  =-0.2627407E+01-0.330E-05


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


    POTLOK:  cpu time      1.5769: real time      1.5829


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




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


    WAVPRE:  cpu time      0.0205: real time      0.0964
    FEWALD:  cpu time      0.0107: real time      0.0107
    ORTHCH:  cpu time      0.6380: real time      0.6410
    POTLOK:  cpu time      1.5761: real time      1.5820
    EDDIAG:  cpu time     81.5965: real time     81.9904
    CHARGE:  cpu time      0.2217: real time      0.2226
 writing wavefunctions
     LOOP+:  cpu time   4511.4834: real time   4545.9432


--------------------------------------- Ionic step       14  -------------------------------------------




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


    POTLOK:  cpu time      0.0568: real time      0.0573
    SETDIJ:  cpu time      1.5227: real time      1.5297
    TRIAL :  cpu time     83.4817: real time     83.9470
    CORREC:  cpu time     83.5017: real time     83.9271
    CHARGE:  cpu time      0.2260: real time      0.2275
    --------------------------------------------
      LOOP:  cpu time    168.8034: real time    169.7031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4915058E+00  (-0.4078923E+00)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4749069 magnetization       2.2121439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27389.74192205
  -exchange      EXHF   =      4799.06097537
  -V(xc)+E(xc)   XCENC  =      1949.65835738
  PAW double counting   =    316860.32342378  -316029.74313657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11007.42255516
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.35033992 eV

  energy without entropy =    -2156.35033992  energy(sigma->0) =    -2156.35033992
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0538: real time      0.0542
    SETDIJ:  cpu time      1.5207: real time      1.5264
    TRIAL :  cpu time     83.5123: real time     83.9615
    CORREC:  cpu time     83.5139: real time     83.9379
    CHARGE:  cpu time      0.2227: real time      0.2238
    --------------------------------------------
      LOOP:  cpu time    168.8245: real time    169.7178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4078933E+00  (-0.7162150E-01)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4754144 magnetization       2.2111630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27394.04495777
  -exchange      EXHF   =      4799.11423195
  -V(xc)+E(xc)   XCENC  =      1949.69111100
  PAW double counting   =    316909.90058942  -316079.31416095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11003.61956421
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.75823322 eV

  energy without entropy =    -2156.75823322  energy(sigma->0) =    -2156.75823322
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0533: real time      0.0536
    SETDIJ:  cpu time      1.5206: real time      1.5264
    TRIAL :  cpu time     83.6151: real time     84.0434
    CORREC:  cpu time     83.4434: real time     83.8849
    CHARGE:  cpu time      0.2250: real time      0.2261
    --------------------------------------------
      LOOP:  cpu time    168.8586: real time    169.7479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7162044E-01  (-0.9069384E-02)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4770158 magnetization       2.2112412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.75115559
  -exchange      EXHF   =      4799.08125669
  -V(xc)+E(xc)   XCENC  =      1949.66899259
  PAW double counting   =    316930.43875086  -316099.85473665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.92747889
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82985366 eV

  energy without entropy =    -2156.82985366  energy(sigma->0) =    -2156.82985366
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      2.0948: real time      2.1041
    SETDIJ:  cpu time      2.0080: real time      2.0167
    TRIAL :  cpu time     84.1142: real time     84.5751
    CORREC:  cpu time     86.7463: real time     87.1781
    CHARGE:  cpu time      0.2235: real time      0.2245
    --------------------------------------------
      LOOP:  cpu time    175.1879: real time    176.1129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9069404E-02  (-0.1539180E-02)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4770595 magnetization       2.2113355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.77948090
  -exchange      EXHF   =      4799.11195477
  -V(xc)+E(xc)   XCENC  =      1949.68210518
  PAW double counting   =    316927.75807398  -316097.17636653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.94972690
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83892306 eV

  energy without entropy =    -2156.83892306  energy(sigma->0) =    -2156.83892306
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0558
    SETDIJ:  cpu time      1.5211: real time      1.5266
    TRIAL :  cpu time     83.6963: real time     84.0922
    CORREC:  cpu time     83.5691: real time     83.9570
    CHARGE:  cpu time      0.2242: real time      0.2252
    --------------------------------------------
      LOOP:  cpu time    169.0673: real time    169.8695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1539178E-02  (-0.3688365E-03)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4770066 magnetization       2.2114166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.85485197
  -exchange      EXHF   =      4799.12054910
  -V(xc)+E(xc)   XCENC  =      1949.68473600
  PAW double counting   =    316922.90360739  -316092.31832241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.89069768
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84046224 eV

  energy without entropy =    -2156.84046224  energy(sigma->0) =    -2156.84046224
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0552
    SETDIJ:  cpu time      1.5224: real time      1.5279
    TRIAL :  cpu time     83.7327: real time     84.1350
    CORREC:  cpu time     83.5752: real time     83.9851
    CHARGE:  cpu time      0.2288: real time      0.2298
    --------------------------------------------
      LOOP:  cpu time    169.1151: real time    169.9462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3688358E-03  (-0.1347404E-03)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4769061 magnetization       2.2113311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.83154710
  -exchange      EXHF   =      4799.11842211
  -V(xc)+E(xc)   XCENC  =      1949.68292617
  PAW double counting   =    316921.23191230  -316090.65053752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.90652436
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84083108 eV

  energy without entropy =    -2156.84083108  energy(sigma->0) =    -2156.84083108
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0546: real time      0.0549
    SETDIJ:  cpu time      1.5231: real time      1.5279
    TRIAL :  cpu time     83.6048: real time     83.9951
    CORREC:  cpu time     83.6418: real time     84.0371
    CHARGE:  cpu time      0.2228: real time      0.2238
    --------------------------------------------
      LOOP:  cpu time    169.0481: real time    169.8488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1347402E-03  (-0.6306425E-04)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4771129 magnetization       2.2113081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.81317821
  -exchange      EXHF   =      4799.11898326
  -V(xc)+E(xc)   XCENC  =      1949.68262419
  PAW double counting   =    316921.65935885  -316091.07627400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.92699724
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84096582 eV

  energy without entropy =    -2156.84096582  energy(sigma->0) =    -2156.84096582
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      1.8017: real time      1.8093
    SETDIJ:  cpu time      2.1452: real time      2.1537
    TRIAL :  cpu time    102.4837: real time    102.9954
    CORREC:  cpu time     83.4822: real time     83.8737
    CHARGE:  cpu time      0.2259: real time      0.2269
    --------------------------------------------
      LOOP:  cpu time    190.1523: real time    191.0850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6306458E-04  (-0.2983916E-04)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4771875 magnetization       2.2112899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.82714946
  -exchange      EXHF   =      4799.12159277
  -V(xc)+E(xc)   XCENC  =      1949.68364480
  PAW double counting   =    316921.92692174  -316091.34570373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.91485233
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84102888 eV

  energy without entropy =    -2156.84102888  energy(sigma->0) =    -2156.84102888
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0556
    SETDIJ:  cpu time      1.5229: real time      1.5284
    TRIAL :  cpu time     83.6402: real time     84.0740
    CORREC:  cpu time     83.5467: real time     83.9643
    CHARGE:  cpu time      0.2252: real time      0.2262
    --------------------------------------------
      LOOP:  cpu time    168.9915: real time    169.8523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2983936E-04  (-0.1453317E-04)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4771856 magnetization       2.2112614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.82498735
  -exchange      EXHF   =      4799.12219250
  -V(xc)+E(xc)   XCENC  =      1949.68373963
  PAW double counting   =    316921.53868703  -316090.95766598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.91754189
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84105872 eV

  energy without entropy =    -2156.84105872  energy(sigma->0) =    -2156.84105872
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0539: real time      0.0543
    SETDIJ:  cpu time      1.5224: real time      1.5283
    TRIAL :  cpu time     85.6215: real time     86.0810
    CORREC:  cpu time     83.5479: real time     83.9843
    CHARGE:  cpu time      0.2155: real time      0.2168
    --------------------------------------------
      LOOP:  cpu time    170.9623: real time    171.8887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1453332E-04  (-0.8940588E-05)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4772231 magnetization       2.2112280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.81814728
  -exchange      EXHF   =      4799.12169799
  -V(xc)+E(xc)   XCENC  =      1949.68342079
  PAW double counting   =    316921.11258065  -316090.53150242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.92364031
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84107326 eV

  energy without entropy =    -2156.84107326  energy(sigma->0) =    -2156.84107326
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0556
    SETDIJ:  cpu time      1.5200: real time      1.5264
    TRIAL :  cpu time     83.7719: real time     84.2162
    CORREC:  cpu time     83.6023: real time     84.0148
    CHARGE:  cpu time      0.2262: real time      0.2271
    --------------------------------------------
      LOOP:  cpu time    169.1768: real time    170.0533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8940689E-05  (-0.8639430E-05)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4772207 magnetization       2.2111759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.82185195
  -exchange      EXHF   =      4799.12169599
  -V(xc)+E(xc)   XCENC  =      1949.68345520
  PAW double counting   =    316920.94258915  -316090.36216785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.91932006
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84108220 eV

  energy without entropy =    -2156.84108220  energy(sigma->0) =    -2156.84108220
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0559
    SETDIJ:  cpu time      1.5228: real time      1.5283
    TRIAL :  cpu time     83.7472: real time     84.1879
    CORREC:  cpu time     83.6768: real time     84.0880
    CHARGE:  cpu time      0.2257: real time      0.2266
    --------------------------------------------
      LOOP:  cpu time    169.2291: real time    170.1116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8639873E-05  (-0.1095690E-04)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4772240 magnetization       2.2111190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.82522476
  -exchange      EXHF   =      4799.12180682
  -V(xc)+E(xc)   XCENC  =      1949.68354109
  PAW double counting   =    316920.86742069  -316090.28655285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.91659916
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84109084 eV

  energy without entropy =    -2156.84109084  energy(sigma->0) =    -2156.84109084
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0567
    SETDIJ:  cpu time      1.5233: real time      1.5288
    TRIAL :  cpu time     83.6843: real time     84.1414
    CORREC:  cpu time     83.6213: real time     84.0264
    CHARGE:  cpu time      0.2250: real time      0.2262
    --------------------------------------------
      LOOP:  cpu time    169.1117: real time    169.9825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1095673E-04  (-0.1309735E-04)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4772087 magnetization       2.2110528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.82229483
  -exchange      EXHF   =      4799.12118943
  -V(xc)+E(xc)   XCENC  =      1949.68329180
  PAW double counting   =    316920.70488566  -316090.12418390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.91850728
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84110179 eV

  energy without entropy =    -2156.84110179  energy(sigma->0) =    -2156.84110179
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0550: real time      0.0553
    SETDIJ:  cpu time      1.5232: real time      1.5290
    TRIAL :  cpu time     84.4240: real time     84.8717
    CORREC:  cpu time     83.5810: real time     83.9818
    CHARGE:  cpu time      0.2269: real time      0.2279
    --------------------------------------------
      LOOP:  cpu time    169.8112: real time    170.6766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1309737E-04  (-0.1183590E-04)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4771820 magnetization       2.2109988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.82244406
  -exchange      EXHF   =      4799.12063848
  -V(xc)+E(xc)   XCENC  =      1949.68308667
  PAW double counting   =    316920.53817900  -316089.95749829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.91759403
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84111489 eV

  energy without entropy =    -2156.84111489  energy(sigma->0) =    -2156.84111489
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0558
    SETDIJ:  cpu time      1.5216: real time      1.5274
    TRIAL :  cpu time     83.8626: real time     84.2799
    CORREC:  cpu time     83.6817: real time     84.0980
    CHARGE:  cpu time      0.2255: real time      0.2265
    --------------------------------------------
      LOOP:  cpu time    169.3479: real time    170.1997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1183581E-04  (-0.9316020E-05)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4771823 magnetization       2.2109762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.82694173
  -exchange      EXHF   =      4799.12062945
  -V(xc)+E(xc)   XCENC  =      1949.68312097
  PAW double counting   =    316920.66616611  -316090.08518342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.91343545
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84112673 eV

  energy without entropy =    -2156.84112673  energy(sigma->0) =    -2156.84112673
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0559
    SETDIJ:  cpu time      1.5190: real time      1.5245
    TRIAL :  cpu time     83.7861: real time     84.1809
    CORREC:  cpu time     89.7443: real time     91.7178
    CHARGE:  cpu time      0.2245: real time      0.2256
    --------------------------------------------
      LOOP:  cpu time    175.3394: real time    177.7241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9315617E-05  (-0.7272773E-05)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4771459 magnetization       2.2109673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.82609842
  -exchange      EXHF   =      4799.12042957
  -V(xc)+E(xc)   XCENC  =      1949.68302819
  PAW double counting   =    316920.88554128  -316090.30517929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.91337470
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84113604 eV

  energy without entropy =    -2156.84113604  energy(sigma->0) =    -2156.84113604
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0571
    SETDIJ:  cpu time      1.5230: real time      1.5283
    TRIAL :  cpu time     83.6198: real time     84.0107
    CORREC:  cpu time     83.6022: real time     83.9853
    CHARGE:  cpu time      0.2251: real time      0.2261
    --------------------------------------------
      LOOP:  cpu time    169.0280: real time    169.8107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7272569E-05  (-0.6262724E-05)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4771454 magnetization       2.2109782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.82159642
  -exchange      EXHF   =      4799.12031224
  -V(xc)+E(xc)   XCENC  =      1949.68293369
  PAW double counting   =    316920.88765427  -316090.30700417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.91796025
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84114331 eV

  energy without entropy =    -2156.84114331  energy(sigma->0) =    -2156.84114331
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0547: real time      0.0551
    SETDIJ:  cpu time      1.5204: real time      1.5256
    TRIAL :  cpu time     83.6250: real time     84.0156
    CORREC:  cpu time     83.6206: real time     83.9957
    CHARGE:  cpu time      0.2273: real time      0.2282
    --------------------------------------------
      LOOP:  cpu time    169.0490: real time    169.8340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6262508E-05  (-0.6356112E-05)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4771791 magnetization       2.2110053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.82177570
  -exchange      EXHF   =      4799.12045132
  -V(xc)+E(xc)   XCENC  =      1949.68301031
  PAW double counting   =    316920.83742399  -316090.25681776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.91795908
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84114958 eV

  energy without entropy =    -2156.84114958  energy(sigma->0) =    -2156.84114958
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0572
    SETDIJ:  cpu time      1.5237: real time      1.5286
    TRIAL :  cpu time     83.6476: real time     84.0054
    CORREC:  cpu time     83.5137: real time     83.8720
    CHARGE:  cpu time      0.2231: real time      0.2239
    --------------------------------------------
      LOOP:  cpu time    168.9767: real time    169.7007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6355869E-05  (-0.6698107E-05)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4771928 magnetization       2.2110261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.82271929
  -exchange      EXHF   =      4799.12041101
  -V(xc)+E(xc)   XCENC  =      1949.68306810
  PAW double counting   =    316920.85503097  -316090.27493169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.91653237
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84115593 eV

  energy without entropy =    -2156.84115593  energy(sigma->0) =    -2156.84115593
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0565
    SETDIJ:  cpu time      1.5216: real time      1.5270
    TRIAL :  cpu time     83.6529: real time     84.0336
    CORREC:  cpu time     83.5403: real time     83.9309
    CHARGE:  cpu time      0.2239: real time      0.2249
    --------------------------------------------
      LOOP:  cpu time    169.0057: real time    169.7867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6698896E-05  (-0.6212929E-05)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4772235 magnetization       2.2110486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.82248849
  -exchange      EXHF   =      4799.12029756
  -V(xc)+E(xc)   XCENC  =      1949.68312694
  PAW double counting   =    316920.90290134  -316090.32263527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.91688204
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84116263 eV

  energy without entropy =    -2156.84116263  energy(sigma->0) =    -2156.84116263
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0568
    SETDIJ:  cpu time      1.5228: real time      1.5282
    TRIAL :  cpu time     83.7203: real time     84.1020
    CORREC:  cpu time     83.4147: real time     83.8450
    CHARGE:  cpu time      0.2231: real time      0.2243
    --------------------------------------------
      LOOP:  cpu time    168.9385: real time    169.7694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6212909E-05  (-0.4534453E-05)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4772470 magnetization       2.2110672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.82375758
  -exchange      EXHF   =      4799.12019662
  -V(xc)+E(xc)   XCENC  =      1949.68322357
  PAW double counting   =    316920.87777925  -316090.29761649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.91551155
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84116884 eV

  energy without entropy =    -2156.84116884  energy(sigma->0) =    -2156.84116884
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0561
    SETDIJ:  cpu time      1.5220: real time      1.5274
    TRIAL :  cpu time     83.6344: real time     84.0466
    CORREC:  cpu time     83.5700: real time     83.9766
    CHARGE:  cpu time      0.2233: real time      0.2245
    --------------------------------------------
      LOOP:  cpu time    169.0067: real time    169.8560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4534068E-05  (-0.2521362E-05)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4772443 magnetization       2.2110769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.82558661
  -exchange      EXHF   =      4799.12003166
  -V(xc)+E(xc)   XCENC  =      1949.68327828
  PAW double counting   =    316920.76380260  -316090.18383014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.91338651
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84117338 eV

  energy without entropy =    -2156.84117338  energy(sigma->0) =    -2156.84117338
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  23)  ---------------------------------------


    POTLOK:  cpu time      2.0178: real time      2.0261
    SETDIJ:  cpu time      1.9711: real time      1.9787
    TRIAL :  cpu time     85.5983: real time     86.0276
    CORREC:  cpu time     83.4929: real time     83.8884
    CHARGE:  cpu time      0.2215: real time      0.2224
    --------------------------------------------
      LOOP:  cpu time    173.3118: real time    174.1569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2520900E-05  (-0.1360328E-05)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4772476 magnetization       2.2110823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.82615020
  -exchange      EXHF   =      4799.11984273
  -V(xc)+E(xc)   XCENC  =      1949.68326769
  PAW double counting   =    316920.67870839  -316090.09860064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.91276120
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84117590 eV

  energy without entropy =    -2156.84117590  energy(sigma->0) =    -2156.84117590
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0554
    SETDIJ:  cpu time      1.5206: real time      1.5260
    TRIAL :  cpu time     87.1172: real time     87.5331
    CORREC:  cpu time     83.4944: real time     83.8806
    CHARGE:  cpu time      0.2210: real time      0.2219
    --------------------------------------------
      LOOP:  cpu time    172.4199: real time    173.2409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1360118E-05  (-0.6905871E-06)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4772488 magnetization       2.2110834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.82707593
  -exchange      EXHF   =      4799.11974215
  -V(xc)+E(xc)   XCENC  =      1949.68326801
  PAW double counting   =    316920.66281539  -316090.08279823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.91164598
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84117726 eV

  energy without entropy =    -2156.84117726  energy(sigma->0) =    -2156.84117726
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0562
    SETDIJ:  cpu time      1.5224: real time      1.5276
    TRIAL :  cpu time     93.4050: real time     95.0582
    CORREC:  cpu time     83.5580: real time     83.9598
    EDDIAG:  cpu time     81.5848: real time     81.9702
    CHARGE:  cpu time      0.2663: real time      0.2675
    --------------------------------------------
      LOOP:  cpu time    260.3936: real time    262.8535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6906921E-06  (-0.3311687E-06)
 number of electron    1125.0000054 magnetization       3.0000000
 augmentation part      144.4772418 magnetization       2.2110835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42078.86937283
  -Hartree energ DENC   =    -27392.82799622
  -exchange      EXHF   =      4799.11970052
  -V(xc)+E(xc)   XCENC  =      1949.68328809
  PAW double counting   =    316920.68566339  -316090.10572386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.91066227
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84117795 eV

  energy without entropy =    -2156.84117795  energy(sigma->0) =    -2156.84117795
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8013


 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  -6.4441       2  -6.3592       3  -6.4279       4  -6.3699       5  -6.4095
       6  -6.3788       7  -6.3715       8  -6.3825       9  -6.4102      10  -6.3590
      11  -6.3989      12  -6.3652      13  -6.4150      14  -6.2129      15  -6.4055
      16  -6.4163      17 -69.3494      18 -69.4097      19 -69.4058      20 -69.3540
      21 -69.3792      22 -69.4018      23 -69.3849      24 -69.4076      25 -69.3818
      26 -69.4030      27 -69.3720      28 -69.4086      29 -69.3950      30 -69.4180
      31 -69.4340      32 -84.0375      33 -84.0572      34 -84.0304      35 -84.0498
      36 -84.0354      37 -84.0074      38 -84.0112      39 -84.0061      40 -84.0000
      41 -84.0148      42 -84.0213      43 -84.0118      44 -83.8925      45 -84.0191
      46 -84.0365      47 -84.0410      48 -83.9840      49 -83.9830      50 -84.0207
      51 -84.0309      52 -84.0185      53 -83.9579      54 -84.0128      55 -84.0141
      56 -84.0151      57 -84.0187      58 -84.0342      59 -84.0186      60 -84.0075
      61 -84.0066      62 -84.0259      63 -84.0245      64 -83.6890      65 -83.6425
      66 -83.6847      67 -83.7060      68 -83.6778      69 -83.6695      70 -83.6883
      71 -83.6724      72 -83.6825      73 -83.6652      74 -83.7025      75 -83.6940
      76 -83.6846      77 -83.6740      78 -83.6753      79 -83.6770      80 -64.7003
      81 -64.7403      82 -64.7558      83 -64.7538      84 -64.6648      85 -64.7690
      86 -64.7767      87 -64.7688      88 -64.7690      89 -64.7612      90 -64.7632
      91 -64.7566      92 -64.7638      93 -64.7421      94 -64.7548      95 -64.7399
      96 -65.5754      97 -65.5449      98 -65.5742      99 -65.5890     100 -65.5656
     101 -65.5675     102 -65.5795     103 -65.5681     104 -65.5663     105 -65.5643
     106 -65.6230     107 -65.5706     108 -65.5724     109 -65.5639     110 -65.5760
     111 -65.5776     112 -64.6405     113 -64.7203     114 -64.6565     115 -64.6434
     116 -64.6415     117 -64.6170     118 -64.6347     119 -64.6514     120 -64.6359
     121 -64.6388     122 -64.6489     123 -64.6468     124 -64.6379     125 -64.6289
     126 -64.6543     127 -64.6510     128 -65.4810     129 -65.4408     130 -65.4448
     131 -65.4718     132 -65.4370     133 -65.4291     134 -65.4531     135 -65.4314
     136 -65.4391     137 -65.4386     138 -65.4828     139 -65.4485     140 -65.4569
     141 -65.4475     142 -65.4213     143 -65.4385     144 -64.7080     145 -64.3829
     146 -64.4280     147 -64.4425     148 -64.4153     149 -64.3951     150 -64.4208
     151 -64.4069     152 -64.4158     153 -64.4057     154 -64.4501     155 -64.4237
     156 -64.4209     157 -64.4055     158 -64.4312     159 -64.4187     160 -65.4465
     161 -65.4762     162 -65.4491     163 -65.4257     164 -65.4362     165 -65.4274
     166 -65.4305     167 -65.4272     168 -65.4375     169 -65.4290     170 -65.4340
     171 -65.4230     172 -65.4109     173 -65.4194     174 -65.4496     175 -65.4584
     176 -64.4029     177 -64.3873     178 -64.7034     179 -64.4135     180 -64.3998
     181 -64.3897     182 -64.4003     183 -64.3838     184 -64.4527     185 -64.3768
     186 -64.3978     187 -64.3920     188 -64.3982     189 -64.3932     190 -64.3942
     191 -64.3864     192 -65.5385     193 -65.5329     194 -65.5191     195 -65.5314
     196 -65.5220     197 -65.5122     198 -65.5218     199 -65.5150     200 -65.5212
     201 -65.5530     202 -65.5250     203 -65.5134     204 -65.5190     205 -65.4587
     206 -65.5241     207 -65.5281     208 -41.6866



 E-fermi :  -0.8794     XC(G=0):  -6.7124     alpha+bet : -9.1957

 Fermi energy:        -1.5358236094

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7872      1.00000
      2     -23.7601      1.00000
      3     -23.7521      1.00000
      4     -23.7491      1.00000
      5     -23.6346      1.00000
      6     -23.6225      1.00000
      7     -23.6156      1.00000
      8     -23.6082      1.00000
      9     -23.3727      1.00000
     10     -23.3429      1.00000
     11     -23.3360      1.00000
     12     -23.3179      1.00000
     13     -23.3024      1.00000
     14     -23.2844      1.00000
     15     -23.2705      1.00000
     16     -23.2531      1.00000
     17     -23.0715      1.00000
     18     -23.0466      1.00000
     19     -23.0332      1.00000
     20     -23.0189      1.00000
     21     -23.0157      1.00000
     22     -23.0119      1.00000
     23     -22.9996      1.00000
     24     -22.9938      1.00000
     25     -22.9888      1.00000
     26     -22.9743      1.00000
     27     -22.9635      1.00000
     28     -22.9546      1.00000
     29     -22.6257      1.00000
     30     -22.5923      1.00000
     31     -22.5743      1.00000
     32     -22.5555      1.00000
     33     -22.4548      1.00000
     34     -22.3860      1.00000
     35     -22.3661      1.00000
     36     -22.3587      1.00000
     37     -22.3489      1.00000
     38     -22.3291      1.00000
     39     -22.3151      1.00000
     40     -22.3105      1.00000
     41     -22.2991      1.00000
     42     -22.2980      1.00000
     43     -22.2803      1.00000
     44     -22.2684      1.00000
     45     -21.8487      1.00000
     46     -21.8472      1.00000
     47     -21.8321      1.00000
     48     -21.8285      1.00000
     49     -21.8254      1.00000
     50     -21.8196      1.00000
     51     -21.8185      1.00000
     52     -21.8151      1.00000
     53     -21.8125      1.00000
     54     -21.8113      1.00000
     55     -21.8087      1.00000
     56     -21.8073      1.00000
     57     -21.8061      1.00000
     58     -21.7986      1.00000
     59     -21.7974      1.00000
     60     -21.7948      1.00000
     61     -21.7928      1.00000
     62     -21.7918      1.00000
     63     -21.7849      1.00000
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    655       9.9649      0.00000
    656       9.9835      0.00000
    657       9.9889      0.00000
    658      10.0053      0.00000
    659      10.0340      0.00000
    660      10.0496      0.00000
    661      10.0617      0.00000
    662      10.0716      0.00000
    663      10.0871      0.00000
    664      10.1084      0.00000
    665      10.1210      0.00000
    666      10.1459      0.00000
    667      10.1637      0.00000
    668      10.1817      0.00000
    669      10.1933      0.00000
    670      10.2198      0.00000
    671      10.2240      0.00000
    672      10.2384      0.00000
    673      10.2621      0.00000
    674      10.2674      0.00000
    675      10.2850      0.00000
    676      10.3262      0.00000
    677      10.3404      0.00000
    678      10.3560      0.00000
    679      10.3800      0.00000
    680      10.3932      0.00000
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    682      10.4496      0.00000
    683      10.4577      0.00000
    684      10.4927      0.00000
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    691      10.6573      0.00000
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    693      10.6796      0.00000
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    695      10.6935      0.00000
    696      10.7371      0.00000
    697      10.7590      0.00000
    698      10.7716      0.00000
    699      10.8533      0.00000
    700      10.8761      0.00000
    701      10.8919      0.00000
    702      10.8983      0.00000
    703      10.9093      0.00000
    704      10.9409      0.00000
    705      10.9557      0.00000
    706      10.9649      0.00000
    707      10.9768      0.00000
    708      11.0005      0.00000
    709      11.0134      0.00000
    710      11.0460      0.00000
    711      11.0870      0.00000
    712      11.1125      0.00000
    713      11.1290      0.00000
    714      11.1324      0.00000
    715      11.1495      0.00000
    716      11.1592      0.00000
    717      11.1951      0.00000
    718      11.2184      0.00000
    719      11.2297      0.00000
    720      11.2339      0.00000
    721      11.2482      0.00000
    722      11.2849      0.00000
    723      11.3233      0.00000
    724      11.3402      0.00000
    725      11.3730      0.00000
    726      11.3867      0.00000
    727      11.3950      0.00000
    728      11.4034      0.00000
    729      11.4096      0.00000
    730      11.4330      0.00000
    731      11.4772      0.00000
    732      11.4856      0.00000
    733      11.4990      0.00000
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    736      11.5566      0.00000
    737      11.5696      0.00000
    738      11.5762      0.00000
    739      11.5960      0.00000
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    763      11.9329      0.00000
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    765      11.9488      0.00000
    766      11.9697      0.00000
    767      11.9963      0.00000
    768      12.0125      0.00000
 Fermi energy:        -0.8793978509

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7864      1.00000
      2     -23.7594      1.00000
      3     -23.7516      1.00000
      4     -23.7476      1.00000
      5     -23.6345      1.00000
      6     -23.6208      1.00000
      7     -23.6155      1.00000
      8     -23.6065      1.00000
      9     -23.3713      1.00000
     10     -23.3420      1.00000
     11     -23.3348      1.00000
     12     -23.3172      1.00000
     13     -23.3010      1.00000
     14     -23.2833      1.00000
     15     -23.2691      1.00000
     16     -23.2520      1.00000
     17     -23.0696      1.00000
     18     -23.0461      1.00000
     19     -23.0311      1.00000
     20     -23.0187      1.00000
     21     -23.0154      1.00000
     22     -23.0112      1.00000
     23     -22.9992      1.00000
     24     -22.9922      1.00000
     25     -22.9884      1.00000
     26     -22.9719      1.00000
     27     -22.9633      1.00000
     28     -22.9519      1.00000
     29     -22.6238      1.00000
     30     -22.5913      1.00000
     31     -22.5723      1.00000
     32     -22.5549      1.00000
     33     -22.4534      1.00000
     34     -22.3850      1.00000
     35     -22.3647      1.00000
     36     -22.3582      1.00000
     37     -22.3472      1.00000
     38     -22.3280      1.00000
     39     -22.3140      1.00000
     40     -22.3089      1.00000
     41     -22.2983      1.00000
     42     -22.2969      1.00000
     43     -22.2792      1.00000
     44     -22.2665      1.00000
     45     -21.8489      1.00000
     46     -21.8467      1.00000
     47     -21.8323      1.00000
     48     -21.8287      1.00000
     49     -21.8252      1.00000
     50     -21.8197      1.00000
     51     -21.8186      1.00000
     52     -21.8151      1.00000
     53     -21.8125      1.00000
     54     -21.8113      1.00000
     55     -21.8085      1.00000
     56     -21.8073      1.00000
     57     -21.8060      1.00000
     58     -21.7983      1.00000
     59     -21.7972      1.00000
     60     -21.7944      1.00000
     61     -21.7918      1.00000
     62     -21.7913      1.00000
     63     -21.7847      1.00000
     64     -21.7806      1.00000
     65     -21.7353      1.00000
     66     -21.5444      1.00000
     67     -21.5035      1.00000
     68     -21.4883      1.00000
     69     -21.4837      1.00000
     70     -21.4645      1.00000
     71     -21.4089      1.00000
     72     -21.4059      1.00000
     73     -21.3886      1.00000
     74     -21.3707      1.00000
     75     -21.3682      1.00000
     76     -21.3615      1.00000
     77     -21.3559      1.00000
     78     -21.3507      1.00000
     79     -21.3473      1.00000
     80     -21.2577      1.00000
     81     -21.2200      1.00000
     82     -21.1537      1.00000
     83     -21.1372      1.00000
     84     -21.1190      1.00000
     85     -21.0924      1.00000
     86     -21.0809      1.00000
     87     -21.0678      1.00000
     88     -21.0547      1.00000
     89     -21.0498      1.00000
     90     -21.0341      1.00000
     91     -21.0150      1.00000
     92     -21.0072      1.00000
     93     -21.0017      1.00000
     94     -20.9924      1.00000
     95     -20.9845      1.00000
     96     -20.9806      1.00000
     97     -20.9786      1.00000
     98     -20.9651      1.00000
     99     -20.9604      1.00000
    100     -20.9506      1.00000
    101     -20.9470      1.00000
    102     -20.9423      1.00000
    103     -20.9369      1.00000
    104     -20.9301      1.00000
    105     -20.9265      1.00000
    106     -20.9229      1.00000
    107     -20.9098      1.00000
    108     -20.8968      1.00000
    109     -20.8876      1.00000
    110     -20.8857      1.00000
    111     -20.8830      1.00000
    112     -20.7491      1.00000
    113     -20.7416      1.00000
    114     -20.7345      1.00000
    115     -20.7282      1.00000
    116     -20.7280      1.00000
    117     -20.7216      1.00000
    118     -20.7148      1.00000
    119     -20.7130      1.00000
    120     -20.6866      1.00000
    121     -20.5778      1.00000
    122     -20.5553      1.00000
    123     -20.5515      1.00000
    124     -20.5512      1.00000
    125     -20.5482      1.00000
    126     -20.5468      1.00000
    127     -20.5402      1.00000
    128     -20.5357      1.00000
    129     -13.7318      1.00000
    130     -13.7119      1.00000
    131     -13.7100      1.00000
    132     -13.7054      1.00000
    133     -13.7033      1.00000
    134     -13.6983      1.00000
    135     -13.6953      1.00000
    136     -13.6935      1.00000
    137     -13.6913      1.00000
    138     -13.6886      1.00000
    139     -13.6800      1.00000
    140     -13.6794      1.00000
    141     -13.6782      1.00000
    142     -13.6739      1.00000
    143     -13.6734      1.00000
    144     -13.6724      1.00000
    145     -13.6717      1.00000
    146     -13.6651      1.00000
    147     -13.6645      1.00000
    148     -13.6634      1.00000
    149     -13.6597      1.00000
    150     -13.6556      1.00000
    151     -13.6544      1.00000
    152     -13.6478      1.00000
    153     -13.6472      1.00000
    154     -13.6463      1.00000
    155     -13.6437      1.00000
    156     -13.6418      1.00000
    157     -13.6405      1.00000
    158     -13.6328      1.00000
    159     -13.6313      1.00000
    160     -13.6309      1.00000
    161     -13.6276      1.00000
    162     -13.6274      1.00000
    163     -13.6260      1.00000
    164     -13.6230      1.00000
    165     -13.6226      1.00000
    166     -13.6165      1.00000
    167     -13.5984      1.00000
    168     -13.5953      1.00000
    169     -13.5919      1.00000
    170     -13.5898      1.00000
    171     -13.5830      1.00000
    172     -13.5819      1.00000
    173     -13.5743      1.00000
    174     -13.5115      1.00000
    175     -13.4888      1.00000
    176     -13.4419      1.00000
    177     -11.7952      1.00000
    178     -11.6791      1.00000
    179     -11.6127      1.00000
    180     -11.5751      1.00000
    181     -11.1957      1.00000
    182     -11.1865      1.00000
    183     -11.0657      1.00000
    184     -11.0630      1.00000
    185     -11.0197      1.00000
    186     -10.9423      1.00000
    187     -10.9337      1.00000
    188     -10.8951      1.00000
    189     -10.8896      1.00000
    190     -10.8261      1.00000
    191     -10.7907      1.00000
    192     -10.7294      1.00000
    193     -10.3892      1.00000
    194     -10.3582      1.00000
    195     -10.3111      1.00000
    196     -10.2940      1.00000
    197     -10.2601      1.00000
    198     -10.2213      1.00000
    199     -10.1761      1.00000
    200     -10.1422      1.00000
    201     -10.0650      1.00000
    202     -10.0429      1.00000
    203     -10.0111      1.00000
    204     -10.0056      1.00000
    205      -9.4607      1.00000
    206      -9.2736      1.00000
    207      -9.1444      1.00000
    208      -9.1370      1.00000
    209      -9.1208      1.00000
    210      -9.0892      1.00000
    211      -9.0818      1.00000
    212      -9.0795      1.00000
    213      -9.0697      1.00000
    214      -9.0178      1.00000
    215      -9.0031      1.00000
    216      -8.8875      1.00000
    217      -8.8496      1.00000
    218      -8.7009      1.00000
    219      -8.6485      1.00000
    220      -8.6234      1.00000
    221      -8.4769      1.00000
    222      -8.4041      1.00000
    223      -8.3043      1.00000
    224      -8.2583      1.00000
    225      -8.2318      1.00000
    226      -8.2200      1.00000
    227      -8.2123      1.00000
    228      -8.1998      1.00000
    229      -8.1949      1.00000
    230      -8.1825      1.00000
    231      -8.1799      1.00000
    232      -8.1485      1.00000
    233      -8.1023      1.00000
    234      -8.0894      1.00000
    235      -8.0808      1.00000
    236      -8.0677      1.00000
    237      -8.0368      1.00000
    238      -8.0174      1.00000
    239      -7.9951      1.00000
    240      -7.9622      1.00000
    241      -7.9512      1.00000
    242      -7.9468      1.00000
    243      -7.8895      1.00000
    244      -7.8367      1.00000
    245      -7.8302      1.00000
    246      -7.7912      1.00000
    247      -7.7841      1.00000
    248      -7.7706      1.00000
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    250      -7.6957      1.00000
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    252      -7.6664      1.00000
    253      -7.6495      1.00000
    254      -7.6342      1.00000
    255      -7.5937      1.00000
    256      -7.2157      1.00000
    257      -7.0398      1.00000
    258      -7.0310      1.00000
    259      -7.0240      1.00000
    260      -7.0119      1.00000
    261      -7.0013      1.00000
    262      -6.9936      1.00000
    263      -6.9832      1.00000
    264      -6.9731      1.00000
    265      -6.9695      1.00000
    266      -6.9507      1.00000
    267      -6.9308      1.00000
    268      -6.8848      1.00000
    269      -6.8573      1.00000
    270      -6.8376      1.00000
    271      -6.8249      1.00000
    272      -6.8193      1.00000
    273      -6.8142      1.00000
    274      -6.8006      1.00000
    275      -6.7677      1.00000
    276      -6.7371      1.00000
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    278      -6.6745      1.00000
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    280      -6.6526      1.00000
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    296      -6.3906      1.00000
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    300      -6.3303      1.00000
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    315      -5.6791      1.00000
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    474      -3.2716      1.00000
    475      -3.2604      1.00000
    476      -3.2494      1.00000
    477      -3.2468      1.00000
    478      -3.2419      1.00000
    479      -3.2311      1.00000
    480      -3.2252      1.00000
    481      -3.2166      1.00000
    482      -3.2022      1.00000
    483      -3.1943      1.00000
    484      -3.1673      1.00000
    485      -3.1602      1.00000
    486      -3.1543      1.00000
    487      -3.1185      1.00000
    488      -3.0945      1.00000
    489      -3.0812      1.00000
    490      -3.0741      1.00000
    491      -3.0688      1.00000
    492      -3.0628      1.00000
    493      -3.0541      1.00000
    494      -3.0496      1.00000
    495      -3.0356      1.00000
    496      -3.0311      1.00000
    497      -3.0118      1.00000
    498      -2.9960      1.00000
    499      -2.9885      1.00000
    500      -2.9717      1.00000
    501      -2.9624      1.00000
    502      -2.9297      1.00000
    503      -2.9244      1.00000
    504      -2.9193      1.00000
    505      -2.9143      1.00000
    506      -2.9104      1.00000
    507      -2.9057      1.00000
    508      -2.8956      1.00000
    509      -2.8935      1.00000
    510      -2.8820      1.00000
    511      -2.8585      1.00000
    512      -2.8252      1.00000
    513      -2.7869      1.00000
    514      -2.7781      1.00000
    515      -2.7734      1.00000
    516      -2.7600      1.00000
    517      -2.7428      1.00000
    518      -2.7330      1.00000
    519      -2.7277      1.00000
    520      -2.7153      1.00000
    521      -2.7035      1.00000
    522      -2.6894      1.00000
    523      -2.6752      1.00000
    524      -2.6676      1.00000
    525      -2.6612      1.00000
    526      -2.6526      1.00000
    527      -2.6394      1.00000
    528      -2.6320      1.00000
    529      -2.6293      1.00000
    530      -2.6143      1.00000
    531      -2.5952      1.00000
    532      -2.5801      1.00000
    533      -2.5660      1.00000
    534      -2.5558      1.00000
    535      -2.5350      1.00000
    536      -2.5170      1.00000
    537      -2.4659      1.00000
    538      -2.4440      1.00000
    539      -2.4182      1.00000
    540      -2.4038      1.00000
    541      -2.3550      1.00000
    542      -2.3446      1.00000
    543      -2.3152      1.00000
    544      -2.2988      1.00000
    545      -2.2762      1.00000
    546      -2.2196      1.00000
    547      -2.1929      1.00000
    548      -2.1771      1.00000
    549      -2.1584      1.00000
    550      -2.1228      1.00000
    551      -2.1188      1.00000
    552      -2.1114      1.00000
    553      -2.1092      1.00000
    554      -2.0995      1.00000
    555      -2.0909      1.00000
    556      -2.0638      1.00000
    557      -2.0546      1.00000
    558      -2.0228      1.00000
    559      -2.0100      1.00000
    560      -1.9846      1.00000
    561      -1.1461      1.00000
    562       4.4045      0.00000
    563       4.9147      0.00000
    564       5.0024      0.00000
    565       5.2166      0.00000
    566       5.5095      0.00000
    567       6.7384      0.00000
    568       6.7826      0.00000
    569       6.7890      0.00000
    570       6.8174      0.00000
    571       6.8416      0.00000
    572       6.9307      0.00000
    573       7.0166      0.00000
    574       7.0301      0.00000
    575       7.1013      0.00000
    576       7.1429      0.00000
    577       7.1710      0.00000
    578       7.2302      0.00000
    579       7.5207      0.00000
    580       7.8733      0.00000
    581       8.0090      0.00000
    582       8.0258      0.00000
    583       8.0465      0.00000
    584       8.0492      0.00000
    585       8.0730      0.00000
    586       8.1135      0.00000
    587       8.1709      0.00000
    588       8.2025      0.00000
    589       8.2509      0.00000
    590       8.2737      0.00000
    591       8.3112      0.00000
    592       8.4032      0.00000
    593       8.4689      0.00000
    594       8.4763      0.00000
    595       8.5165      0.00000
    596       8.5951      0.00000
    597       8.6853      0.00000
    598       8.7042      0.00000
    599       8.7271      0.00000
    600       8.7676      0.00000
    601       8.7752      0.00000
    602       8.8016      0.00000
    603       8.8622      0.00000
    604       8.8748      0.00000
    605       8.8922      0.00000
    606       8.9095      0.00000
    607       8.9148      0.00000
    608       8.9258      0.00000
    609       8.9848      0.00000
    610       8.9993      0.00000
    611       9.0231      0.00000
    612       9.0275      0.00000
    613       9.0340      0.00000
    614       9.0508      0.00000
    615       9.0606      0.00000
    616       9.0631      0.00000
    617       9.1021      0.00000
    618       9.1291      0.00000
    619       9.1505      0.00000
    620       9.1526      0.00000
    621       9.2109      0.00000
    622       9.2381      0.00000
    623       9.2504      0.00000
    624       9.2702      0.00000
    625       9.2836      0.00000
    626       9.3255      0.00000
    627       9.3555      0.00000
    628       9.3704      0.00000
    629       9.3755      0.00000
    630       9.4004      0.00000
    631       9.4150      0.00000
    632       9.4279      0.00000
    633       9.4348      0.00000
    634       9.4582      0.00000
    635       9.4793      0.00000
    636       9.5054      0.00000
    637       9.5220      0.00000
    638       9.5308      0.00000
    639       9.5604      0.00000
    640       9.5802      0.00000
    641       9.6045      0.00000
    642       9.6064      0.00000
    643       9.6308      0.00000
    644       9.6428      0.00000
    645       9.6750      0.00000
    646       9.7615      0.00000
    647       9.7801      0.00000
    648       9.7912      0.00000
    649       9.8313      0.00000
    650       9.8554      0.00000
    651       9.8721      0.00000
    652       9.9010      0.00000
    653       9.9102      0.00000
    654       9.9201      0.00000
    655       9.9677      0.00000
    656       9.9848      0.00000
    657       9.9972      0.00000
    658      10.0130      0.00000
    659      10.0379      0.00000
    660      10.0576      0.00000
    661      10.0640      0.00000
    662      10.0739      0.00000
    663      10.0920      0.00000
    664      10.1120      0.00000
    665      10.1295      0.00000
    666      10.1590      0.00000
    667      10.1714      0.00000
    668      10.1860      0.00000
    669      10.1971      0.00000
    670      10.2240      0.00000
    671      10.2300      0.00000
    672      10.2442      0.00000
    673      10.2667      0.00000
    674      10.2714      0.00000
    675      10.2900      0.00000
    676      10.3295      0.00000
    677      10.3477      0.00000
    678      10.3583      0.00000
    679      10.3912      0.00000
    680      10.3982      0.00000
    681      10.4377      0.00000
    682      10.4532      0.00000
    683      10.4636      0.00000
    684      10.5014      0.00000
    685      10.5261      0.00000
    686      10.5733      0.00000
    687      10.5777      0.00000
    688      10.5833      0.00000
    689      10.6333      0.00000
    690      10.6399      0.00000
    691      10.6618      0.00000
    692      10.6700      0.00000
    693      10.6866      0.00000
    694      10.6877      0.00000
    695      10.7019      0.00000
    696      10.7467      0.00000
    697      10.7637      0.00000
    698      10.7795      0.00000
    699      10.8587      0.00000
    700      10.8796      0.00000
    701      10.8961      0.00000
    702      10.9024      0.00000
    703      10.9165      0.00000
    704      10.9461      0.00000
    705      10.9598      0.00000
    706      10.9673      0.00000
    707      10.9799      0.00000
    708      11.0038      0.00000
    709      11.0299      0.00000
    710      11.0484      0.00000
    711      11.0890      0.00000
    712      11.1158      0.00000
    713      11.1337      0.00000
    714      11.1382      0.00000
    715      11.1537      0.00000
    716      11.1672      0.00000
    717      11.1996      0.00000
    718      11.2221      0.00000
    719      11.2349      0.00000
    720      11.2374      0.00000
    721      11.2530      0.00000
    722      11.2858      0.00000
    723      11.3271      0.00000
    724      11.3504      0.00000
    725      11.3738      0.00000
    726      11.3902      0.00000
    727      11.3984      0.00000
    728      11.4117      0.00000
    729      11.4144      0.00000
    730      11.4454      0.00000
    731      11.4783      0.00000
    732      11.4878      0.00000
    733      11.5028      0.00000
    734      11.5045      0.00000
    735      11.5357      0.00000
    736      11.5615      0.00000
    737      11.5748      0.00000
    738      11.5796      0.00000
    739      11.6000      0.00000
    740      11.6100      0.00000
    741      11.6237      0.00000
    742      11.6383      0.00000
    743      11.6619      0.00000
    744      11.6732      0.00000
    745      11.6908      0.00000
    746      11.6941      0.00000
    747      11.7001      0.00000
    748      11.7046      0.00000
    749      11.7311      0.00000
    750      11.7374      0.00000
    751      11.7462      0.00000
    752      11.7547      0.00000
    753      11.7933      0.00000
    754      11.8066      0.00000
    755      11.8220      0.00000
    756      11.8341      0.00000
    757      11.8519      0.00000
    758      11.8565      0.00000
    759      11.8797      0.00000
    760      11.8876      0.00000
    761      11.9140      0.00000
    762      11.9283      0.00000
    763      11.9308      0.00000
    764      11.9472      0.00000
    765      11.9504      0.00000
    766      11.9732      0.00000
    767      11.9946      0.00000
    768      12.0178      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
-14.249  -0.001  -0.016 -13.503  -0.001  -0.014   0.000   0.001
 -0.001 -14.266  -0.004  -0.001 -13.518  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.273  -0.014  -0.004 -13.525   0.001   0.001
-13.503  -0.001  -0.014 -12.791  -0.001  -0.013   0.000   0.001
 -0.001 -13.518  -0.004  -0.001 -12.805  -0.003  -0.001  -0.002
 -0.014  -0.004 -13.525  -0.013  -0.003 -12.811   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.249  -0.001  -0.016 -13.503  -0.001  -0.014   0.000   0.001
 -0.001 -14.266  -0.004  -0.001 -13.518  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.273  -0.014  -0.004 -13.525   0.001   0.001
-13.503  -0.001  -0.014 -12.791  -0.001  -0.013   0.000   0.001
 -0.001 -13.518  -0.004  -0.001 -12.805  -0.003  -0.001  -0.002
 -0.014  -0.004 -13.525  -0.013  -0.003 -12.811   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.884   0.052  -0.154  -0.838  -0.055   0.139   0.016   0.004   0.009   0.000   0.016  -0.005  -0.009
  0.052   2.755  -0.025  -0.055  -0.725   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.154  -0.025   2.626   0.139   0.021  -0.602   0.025   0.005  -0.009  -0.005  -0.010  -0.027   0.009
 -0.838  -0.055   0.139   0.795   0.058  -0.123  -0.026   0.001  -0.007  -0.002  -0.015   0.004   0.007
 -0.055  -0.725   0.021   0.058   0.700  -0.016   0.076  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.139   0.021  -0.602  -0.123  -0.016   0.583  -0.037   0.001   0.009   0.004   0.008   0.022  -0.007
  0.016  -0.052   0.025  -0.026   0.076  -0.037   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.005   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.009  -0.007   0.005   0.009  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.007   0.010  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -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
 -0.001  -0.001   0.000   0.002   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.011
    3        0.023   5.956   0.027   6.006
    4        0.025   5.959   0.028   6.012
    5        0.023   5.957   0.027   6.007
    6        0.024   5.958   0.027   6.009
    7        0.024   5.959   0.028   6.011
    8        0.024   5.957   0.027   6.009
    9        0.024   5.957   0.027   6.007
   10        0.024   5.958   0.028   6.009
   11        0.024   5.958   0.027   6.009
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.006
   14        0.026   5.963   0.031   6.020
   15        0.024   5.957   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.475   0.000   0.884
   19        0.408   0.476   0.000   0.884
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.476   0.000   0.885
   26        0.409   0.477   0.000   0.886
   27        0.410   0.478   0.000   0.887
   28        0.408   0.475   0.000   0.882
   29        0.408   0.475   0.000   0.883
   30        0.408   0.474   0.000   0.882
   31        0.407   0.472   0.000   0.879
   32        0.669   1.043   0.000   1.712
   33        0.668   1.041   0.000   1.709
   34        0.670   1.046   0.000   1.716
   35        0.667   1.038   0.000   1.705
   36        0.669   1.042   0.000   1.711
   37        0.670   1.045   0.000   1.715
   38        0.670   1.045   0.000   1.715
   39        0.670   1.045   0.000   1.715
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.714
   42        0.669   1.043   0.000   1.712
   43        0.670   1.045   0.000   1.715
   44        0.673   1.051   0.000   1.724
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.713
   47        0.669   1.043   0.000   1.711
   48        0.673   1.051   0.000   1.724
   49        0.673   1.048   0.000   1.721
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.711
   52        0.670   1.043   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.045   0.000   1.716
   55        0.671   1.045   0.000   1.716
   56        0.671   1.045   0.000   1.716
   57        0.670   1.044   0.000   1.714
   58        0.670   1.043   0.000   1.714
   59        0.671   1.044   0.000   1.715
   60        0.671   1.044   0.000   1.715
   61        0.670   1.044   0.000   1.714
   62        0.670   1.044   0.000   1.714
   63        0.671   1.044   0.000   1.715
   64        0.675   1.050   0.000   1.725
   65        0.673   1.046   0.000   1.719
   66        0.672   1.042   0.000   1.714
   67        0.671   1.041   0.000   1.712
   68        0.672   1.042   0.000   1.714
   69        0.672   1.043   0.000   1.714
   70        0.672   1.042   0.000   1.714
   71        0.672   1.042   0.000   1.714
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.050   0.000   1.725
   75        0.672   1.042   0.000   1.713
   76        0.672   1.043   0.000   1.715
   77        0.672   1.043   0.000   1.715
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.706   0.000   5.258
   81        1.551   3.699   0.000   5.250
   82        1.551   3.700   0.000   5.251
   83        1.551   3.701   0.000   5.251
   84        1.555   3.648   0.000   5.203
   85        1.551   3.700   0.000   5.251
   86        1.551   3.700   0.000   5.251
   87        1.551   3.700   0.000   5.251
   88        1.551   3.699   0.000   5.250
   89        1.550   3.698   0.000   5.249
   90        1.550   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.550   3.699   0.000   5.249
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.292
   97        1.552   3.736   0.000   5.289
   98        1.551   3.734   0.000   5.285
   99        1.550   3.732   0.000   5.282
  100        1.551   3.733   0.000   5.284
  101        1.551   3.734   0.000   5.285
  102        1.551   3.735   0.000   5.285
  103        1.551   3.734   0.000   5.285
  104        1.551   3.733   0.000   5.284
  105        1.551   3.735   0.000   5.286
  106        1.551   3.734   0.000   5.285
  107        1.551   3.735   0.000   5.286
  108        1.551   3.734   0.000   5.285
  109        1.551   3.735   0.000   5.286
  110        1.551   3.733   0.000   5.283
  111        1.551   3.733   0.000   5.283
  112        1.552   3.710   0.000   5.262
  113        1.556   3.647   0.000   5.203
  114        1.552   3.707   0.000   5.258
  115        1.552   3.706   0.000   5.258
  116        1.551   3.705   0.000   5.256
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.552   3.706   0.000   5.258
  120        1.552   3.707   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.551   3.706   0.000   5.258
  123        1.552   3.706   0.000   5.258
  124        1.551   3.705   0.000   5.256
  125        1.551   3.707   0.000   5.258
  126        1.551   3.705   0.000   5.257
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.749   0.000   5.299
  130        1.550   3.752   0.000   5.302
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.753   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.752   0.000   5.302
  137        1.550   3.754   0.000   5.305
  138        1.551   3.758   0.000   5.310
  139        1.550   3.752   0.000   5.302
  140        1.550   3.752   0.000   5.302
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.755   0.000   5.305
  144        1.558   3.634   0.000   5.192
  145        1.554   3.698   0.000   5.252
  146        1.553   3.692   0.000   5.244
  147        1.553   3.692   0.000   5.245
  148        1.553   3.691   0.000   5.243
  149        1.553   3.691   0.000   5.244
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.690   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.553   3.692   0.000   5.246
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.244
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.733   0.000   5.288
  161        1.554   3.732   0.000   5.286
  162        1.555   3.732   0.000   5.287
  163        1.554   3.731   0.000   5.285
  164        1.555   3.732   0.000   5.287
  165        1.555   3.734   0.000   5.289
  166        1.555   3.734   0.000   5.289
  167        1.555   3.732   0.000   5.287
  168        1.555   3.733   0.000   5.288
  169        1.555   3.733   0.000   5.288
  170        1.555   3.732   0.000   5.287
  171        1.555   3.733   0.000   5.288
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.288
  174        1.555   3.734   0.000   5.289
  175        1.555   3.734   0.000   5.289
  176        1.554   3.699   0.000   5.253
  177        1.553   3.699   0.000   5.253
  178        1.558   3.640   0.000   5.197
  179        1.554   3.699   0.000   5.252
  180        1.554   3.700   0.000   5.253
  181        1.554   3.700   0.000   5.253
  182        1.554   3.697   0.000   5.251
  183        1.553   3.698   0.000   5.252
  184        1.554   3.699   0.000   5.253
  185        1.554   3.701   0.000   5.255
  186        1.554   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.252
  190        1.553   3.698   0.000   5.252
  191        1.553   3.698   0.000   5.252
  192        1.554   3.740   0.000   5.293
  193        1.554   3.740   0.000   5.294
  194        1.553   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.553   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.742   0.000   5.296
  200        1.554   3.742   0.000   5.296
  201        1.553   3.743   0.000   5.296
  202        1.554   3.740   0.000   5.294
  203        1.554   3.741   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.740   0.000   5.294
  207        1.554   3.741   0.000   5.294
  208        0.453   0.687   5.975   7.116
--------------------------------------------------
tot        237.886 629.189   6.416 873.491



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.003   0.000   0.005
   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        0.007   0.059   0.000   0.066
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.033   0.000   0.038
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.009   0.000   0.013
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000   0.000
  184       -0.000   0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000   0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000  -0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.048   2.646   2.702
--------------------------------------------------
tot          0.039   0.197   2.645   2.881

    FORLOC:  cpu time      0.0165: real time      0.0167
    FORHF :  cpu time    167.4710: real time    168.2861
    FORNL :  cpu time      2.0315: real time      2.0406
    STRESS:  cpu time      6.0476: real time      6.0748
    FORCOR:  cpu time      0.9653: real time      0.9696
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14310.53938-13296.42957-14472.56263   368.83460  -302.06759   960.32028
  Hartree  8846.09539  9801.22044  8745.51195   237.97075  -199.93080   751.22798
  E(xc)   -3237.48607 -3233.90706 -3236.96241    -1.07021     0.17800     0.06818
  Local  -10596.47723-12540.48991-10318.37165  -608.91310   503.90411 -1708.10849
  n-local  -222.62452  -279.79536  -247.46241    13.65524    -0.60222    -1.42079
  augment   747.46740   752.36226   750.96646    -2.15822     0.30049    -0.57856
  Kinetic 19503.39516 19513.29361 19521.53533    -1.61200    13.64241    -1.93814
  Fock    -3108.54287 -3102.92545 -3108.32212    -1.15532    -1.14667     0.31905
  -------------------------------------------------------------------------------------
  Total     -78.80566   -86.76458   -65.76099     5.55174    14.27775    -0.11049
  in kB     -41.65988   -45.86729   -34.76394     2.93488     7.54780    -0.05841
  external pressure =      -40.76 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
 -----------------------------------------------------------------------------------------------
   0.379E+01 -.222E+02 0.343E+02   -.406E+01 0.220E+02 -.338E+02   0.217E+00 0.162E+00 -.400E+00
   -.109E+01 -.123E+02 0.236E+02   0.766E+00 0.119E+02 -.232E+02   0.250E+00 0.298E+00 -.329E+00
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   0.162E+01 0.752E+02 0.896E+02   -.213E+01 -.887E+02 -.109E+03   0.411E+00 0.110E+02 0.154E+02
   -.671E+00 0.715E+02 0.879E+02   0.130E+00 -.850E+02 -.107E+03   0.445E+00 0.110E+02 0.156E+02
   0.841E+01 0.827E+02 0.996E+02   -.951E+01 -.964E+02 -.119E+03   0.889E+00 0.111E+02 0.157E+02
   -.394E+00 0.780E+02 0.896E+02   0.374E-01 -.916E+02 -.109E+03   0.285E+00 0.111E+02 0.155E+02
   0.106E-01 0.736E+02 0.907E+02   -.811E+00 -.871E+02 -.110E+03   0.638E+00 0.110E+02 0.154E+02
   -.402E+01 0.680E+02 0.779E+02   0.350E+01 -.815E+02 -.968E+02   0.421E+00 0.109E+02 0.154E+02
   -.387E+00 0.780E+02 0.920E+02   -.153E+00 -.914E+02 -.111E+03   0.439E+00 0.109E+02 0.154E+02
   0.980E+00 0.754E+02 0.892E+02   -.166E+01 -.886E+02 -.108E+03   0.544E+00 0.107E+02 0.156E+02
   0.921E+01 0.695E+01 -.153E+03   -.140E+02 -.776E+01 0.178E+03   0.387E+01 0.690E+00 -.199E+02
   0.173E+02 -.173E+01 -.156E+03   -.224E+02 0.160E+01 0.179E+03   0.420E+01 0.947E-01 -.189E+02
   0.645E+01 0.157E+02 -.148E+03   -.117E+02 -.165E+02 0.173E+03   0.430E+01 0.629E+00 -.202E+02
   0.873E+01 0.143E+02 -.153E+03   -.138E+02 -.149E+02 0.177E+03   0.412E+01 0.510E+00 -.194E+02
   0.968E+01 0.971E+01 -.153E+03   -.144E+02 -.104E+02 0.177E+03   0.387E+01 0.576E+00 -.197E+02
   0.714E+01 0.814E+01 -.153E+03   -.111E+02 -.889E+01 0.178E+03   0.319E+01 0.619E+00 -.198E+02
   0.123E+02 0.117E+02 -.150E+03   -.171E+02 -.124E+02 0.174E+03   0.387E+01 0.549E+00 -.198E+02
   0.126E+02 0.126E+02 -.152E+03   -.176E+02 -.134E+02 0.176E+03   0.409E+01 0.665E+00 -.199E+02
   0.477E-01 -.187E+02 0.154E+03   0.473E+01 0.195E+02 -.178E+03   -.386E+01 -.656E+00 0.197E+02
   -.703E+01 -.107E+02 0.149E+03   0.116E+02 0.116E+02 -.173E+03   -.374E+01 -.705E+00 0.198E+02
   -.111E+02 -.509E+01 0.154E+03   0.163E+02 0.579E+01 -.178E+03   -.417E+01 -.573E+00 0.197E+02
   -.103E+02 -.102E+02 0.155E+03   0.152E+02 0.109E+02 -.180E+03   -.404E+01 -.498E+00 0.201E+02
   -.266E+02 -.210E+02 0.158E+03   0.314E+02 0.217E+02 -.183E+03   -.391E+01 -.561E+00 0.201E+02
   -.917E+01 -.102E+02 0.150E+03   0.137E+02 0.110E+02 -.174E+03   -.366E+01 -.621E+00 0.197E+02
   -.101E+02 -.862E+01 0.153E+03   0.150E+02 0.937E+01 -.177E+03   -.393E+01 -.614E+00 0.197E+02
   -.117E+02 -.102E+02 0.152E+03   0.169E+02 0.109E+02 -.177E+03   -.418E+01 -.539E+00 0.198E+02
   -.111E+03 0.428E+02 -.414E+01   0.131E+03 -.492E+02 0.759E+01   -.163E+02 0.526E+01 -.277E+01
   -.112E+03 0.425E+02 -.757E+01   0.132E+03 -.486E+02 0.111E+02   -.162E+02 0.505E+01 -.284E+01
   -.674E+02 0.126E+03 0.480E+02   0.888E+02 -.132E+03 -.449E+02   -.174E+02 0.473E+01 -.253E+01
   -.114E+03 0.466E+02 -.459E+01   0.134E+03 -.533E+02 0.816E+01   -.162E+02 0.546E+01 -.289E+01
   -.113E+03 0.437E+02 -.262E+01   0.133E+03 -.499E+02 0.582E+01   -.163E+02 0.511E+01 -.258E+01
   -.112E+03 0.455E+02 -.679E+01   0.132E+03 -.519E+02 0.102E+02   -.162E+02 0.523E+01 -.276E+01
   -.114E+03 0.484E+02 -.234E+01   0.134E+03 -.552E+02 0.560E+01   -.166E+02 0.549E+01 -.264E+01
   -.110E+03 0.452E+02 -.470E+01   0.130E+03 -.518E+02 0.808E+01   -.163E+02 0.532E+01 -.276E+01
   0.120E+03 -.501E+02 0.181E+02   -.141E+03 0.559E+02 -.208E+02   0.164E+02 -.477E+01 0.217E+01
   0.114E+03 -.384E+02 0.288E+01   -.134E+03 0.445E+02 -.599E+01   0.164E+02 -.500E+01 0.252E+01
   0.112E+03 -.431E+02 0.428E+01   -.132E+03 0.495E+02 -.761E+01   0.163E+02 -.524E+01 0.269E+01
   0.111E+03 -.461E+02 0.462E+01   -.131E+03 0.525E+02 -.819E+01   0.162E+02 -.521E+01 0.291E+01
   0.110E+03 -.466E+02 0.736E+01   -.130E+03 0.530E+02 -.108E+02   0.163E+02 -.524E+01 0.279E+01
   0.110E+03 -.422E+02 0.415E+00   -.130E+03 0.488E+02 -.421E+01   0.160E+02 -.542E+01 0.304E+01
   0.113E+03 -.433E+02 0.391E+01   -.133E+03 0.496E+02 -.713E+01   0.163E+02 -.514E+01 0.259E+01
   0.111E+03 -.494E+02 0.422E+01   -.131E+03 0.558E+02 -.783E+01   0.162E+02 -.527E+01 0.292E+01
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   -.757E+02 -.351E+02 0.763E+02   0.896E+02 0.419E+02 -.897E+02   -.112E+02 -.557E+01 0.110E+02
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   -.777E+02 -.551E+02 0.759E+02   0.909E+02 0.617E+02 -.890E+02   -.108E+02 -.534E+01 0.107E+02
   -.759E+02 -.469E+02 0.765E+02   0.895E+02 0.533E+02 -.901E+02   -.111E+02 -.515E+01 0.110E+02
   -.737E+02 -.457E+02 0.763E+02   0.872E+02 0.523E+02 -.896E+02   -.110E+02 -.536E+01 0.107E+02
   -.743E+02 -.495E+02 0.786E+02   0.880E+02 0.562E+02 -.919E+02   -.111E+02 -.547E+01 0.108E+02
   0.781E+02 0.454E+02 -.770E+02   -.919E+02 -.516E+02 0.905E+02   0.112E+02 0.503E+01 -.110E+02
   0.864E+02 0.463E+02 -.757E+02   -.993E+02 -.528E+02 0.877E+02   0.104E+02 0.530E+01 -.969E+01
   0.753E+02 0.522E+02 -.770E+02   -.891E+02 -.586E+02 0.905E+02   0.112E+02 0.514E+01 -.110E+02
   0.748E+02 0.513E+02 -.770E+02   -.884E+02 -.580E+02 0.905E+02   0.111E+02 0.547E+01 -.109E+02
   0.749E+02 0.465E+02 -.777E+02   -.885E+02 -.530E+02 0.910E+02   0.110E+02 0.530E+01 -.108E+02
   0.607E+02 0.466E+02 -.818E+02   -.746E+02 -.531E+02 0.948E+02   0.113E+02 0.520E+01 -.106E+02
   0.766E+02 0.502E+02 -.773E+02   -.903E+02 -.567E+02 0.906E+02   0.111E+02 0.522E+01 -.109E+02
   0.765E+02 0.486E+02 -.775E+02   -.902E+02 -.553E+02 0.910E+02   0.111E+02 0.537E+01 -.110E+02
   -.295E+02 -.317E+02 -.162E+02   0.294E+02 0.303E+02 0.153E+02   0.187E+00 0.134E+01 0.899E+00
 -----------------------------------------------------------------------------------------------
   0.192E+01 -.223E+01 0.293E+01   0.405E-12 -.146E-12 0.460E-12   -.165E+01 0.204E+01 -.253E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59444      2.64390      4.98849         0.005800     -0.004465     -0.001048
      1.59499     -1.03917     11.89531        -0.003786     -0.009725      0.000109
      1.80402     10.16392      5.00439        -0.004601     -0.009790      0.006250
     -0.18844      6.47829     11.88398         0.001057     -0.005807      0.001386
     10.91514      2.61981      5.00438         0.002261     -0.004528      0.003149
      8.92876     -1.03346     11.87918         0.002164     -0.005151      0.000102
      9.10269     10.11993      5.01529        -0.001508      0.003133      0.003194
      7.12302      6.48683     11.86184        -0.003076     -0.001717      0.003552
     -0.05336      1.25758      1.86480        -0.001148      0.009576     -0.002782
     -2.02269     -2.41309      8.76299        -0.000063      0.004511     -0.005451
     -1.86085      8.75794      1.87028         0.001060      0.007682     -0.003115
     -3.83058      5.12029      8.75343         0.003309     -0.002236     -0.001840
      7.27975      1.23749      1.89262         0.000722      0.005648     -0.001517
      5.30953     -2.37372      8.72447         0.004172      0.003434     -0.001026
      5.47982      8.76909      1.86882         0.001142      0.004221      0.002632
      3.48225      5.11309      8.75904         0.006128      0.003407     -0.002597
      1.86213     -5.26848     12.34312        -0.025803      0.003792      0.025725
      2.04191      5.94875      5.45704        -0.020428     -0.001869     -0.005544
      0.05823      2.29751     12.32687        -0.062435     -0.022129     -0.006861
     11.18995     -1.59043      5.45022         0.024300      0.012501     -0.000640
      9.17891     -5.23878     12.33211         0.009940      0.019974      0.003491
      9.36908      5.94238      5.45364        -0.005229      0.013069     -0.006975
      7.38054      2.27722     12.33534         0.000227      0.047813     -0.018861
     -0.30273      5.45653      1.42194         0.026204     -0.029560     -0.025712
     -2.28024      1.81525      8.30944        -0.010839      0.009791     -0.041766
     -2.12395     12.95964      1.40052        -0.002471     -0.014230     -0.006465
     -4.10091      9.29626      8.30954         0.002459      0.004321     -0.010779
      7.01779      5.44757      1.43277         0.006850      0.002788      0.015441
      5.04203      1.78473      8.30777        -0.021155      0.033870     -0.024596
      5.22529     12.95933      1.41984        -0.010932     -0.004790      0.030495
      3.22631      9.34248      8.30350         0.002266     -0.008631      0.000059
      3.82978      5.38975      1.16455        -0.034150     -0.020881      0.012249
      1.84594      1.74248      8.05344         0.018395     -0.042331     -0.028170
      2.03022     12.89089      1.14855         0.026101      0.019235      0.002932
      0.02986      9.29059      8.04395        -0.030026     -0.027991      0.002455
     11.15655      5.38566      1.16886         0.011591     -0.028149     -0.000268
      9.19295      1.73953      8.06585         0.004356     -0.021427      0.006977
      9.34778     12.90735      1.15498        -0.007498      0.029846      0.007632
      7.36386      9.23836      8.06127         0.006741     -0.017764      0.019774
     -0.28779     -1.50474      5.71052        -0.028274      0.082435      0.034008
     -2.28010     -5.16817     12.57079        -0.066669      0.011842      0.003157
     -2.09239      6.01438      5.70858         0.019246      0.020534     -0.018858
     -4.08144      2.33649     12.58397        -0.003670      0.034288     -0.009154
      7.11095     -1.51110      5.72538         0.010900     -0.016209     -0.020812
      5.04632     -5.18030     12.59615         0.020713      0.024654      0.020138
      5.22799      5.99789      5.72007         0.029954     -0.001884      0.001198
      3.24614      2.35073     12.58302         0.006800     -0.033387      0.027838
      3.77238      2.41199      1.04514        -0.067825      0.009189      0.016891
      1.76435     -1.26561      8.01381        -0.044708     -0.005942     -0.015867
      1.97386      9.92178      1.05669        -0.054339      0.004532      0.037311
     -0.00996      6.29763      7.94160        -0.035076      0.033605      0.005327
     11.10603      2.40081      1.06771         0.047592      0.002403     -0.019667
      9.19060     -1.24488      7.96227         0.019481      0.014062     -0.018976
      9.29999      9.92329      1.06044         0.009326      0.022280     -0.005408
      7.31992      6.25928      7.94583        -0.021272      0.030472      0.027572
     -0.23700      1.48173      5.81990        -0.015755     -0.043097     -0.034632
     -2.22325     -2.18627     12.68571        -0.031928     -0.030165      0.015434
     -2.05130      8.99720      5.81378        -0.008328     -0.025514      0.015309
     -4.02820      5.31219     12.68207        -0.034245     -0.022116      0.005648
      7.10009      1.46299      5.82837        -0.004062     -0.000669      0.019185
      5.09647     -2.19483     12.69992         0.000220     -0.028066      0.037732
      5.27682      8.98309      5.82227         0.054052      0.038548     -0.039271
      3.29221      5.33158     12.68108        -0.001212      0.069499      0.002730
      3.63745     -0.20863      2.67598        -0.029752     -0.009415     -0.019236
      1.61382     -3.86862      9.64066        -0.014395      0.007312     -0.024986
      1.83820      7.31512      2.72810         0.026079     -0.035781     -0.057123
     -0.13692      3.68171      9.60617        -0.036239     -0.021940     -0.058103
     10.96254     -0.21161      2.72605         0.010225      0.003041      0.019735
      8.99132     -3.85771      9.61592         0.043181     -0.008190      0.052907
      9.16299      7.31331      2.72830        -0.004200     -0.056788      0.022509
      7.18129      3.64670      9.61609         0.008175      0.002464     -0.030308
     -0.09846      4.09039      4.14960        -0.045211     -0.022234     -0.021207
     -2.08238      0.42644     11.02513        -0.014291      0.000651     -0.040285
     -1.95395     11.59533      4.12014        -0.081532      0.016332     -0.069518
     -3.88696      7.92741     11.02786        -0.060811      0.014301      0.002576
      7.22323      4.07783      4.15911        -0.008397     -0.001862      0.009719
      5.23821      0.41602     11.03613         0.005004      0.034686     -0.052792
      5.46511     11.58665      4.14374         0.040170      0.012719     -0.001628
      3.43524      7.94474     11.02098         0.048068      0.032341      0.033678
     -1.80198     -1.95053      5.84956        -0.010216     -0.009092     -0.006876
     -3.80176     -5.61233     12.70317         0.041411      0.001542      0.003156
     -3.61396      5.57274      5.83754        -0.016681      0.002833      0.008363
     -5.60358      1.89928     12.71607        -0.014511     -0.015164      0.016564
      5.60512     -1.97514      5.90873         0.101728      0.011081      0.018184
      3.52874     -5.63515     12.73154        -0.008176     -0.006481     -0.001295
      3.70470      5.56253      5.85073        -0.014005     -0.007738      0.000539
      1.72122      1.91741     12.71281         0.060452      0.005633      0.020825
      5.35251      5.82939      1.03996         0.015080     -0.001480     -0.004684
      3.37399      2.16106      7.91956         0.012167     -0.023392      0.016285
      3.55590     13.31989      1.03202        -0.004820      0.004695     -0.006246
      1.55584      9.72391      7.92434         0.020150     -0.000437      0.007622
     12.67966      5.82659      1.03760        -0.040270      0.004055     -0.000317
     10.70575      2.20606      7.92568         0.040953     -0.008033     -0.000016
     10.86684     13.35171      1.00929         0.046257     -0.001397      0.005796
      8.88655      9.67037      7.91891        -0.013771     -0.003727     -0.003708
      3.87928      1.35196      2.25842        -0.006547     -0.025155      0.013148
      1.79351     -2.28306      9.26879         0.004296     -0.010465     -0.022486
      2.10317      8.86917      2.28019         0.001907      0.000717      0.000993
      0.11868      5.24199      9.16619        -0.006292      0.000714     -0.001360
     11.22260      1.34901      2.29463        -0.001213      0.006683     -0.010343
      9.29416     -2.30501      9.18215        -0.012169     -0.001951     -0.005111
      9.41741      8.86980      2.28498         0.010652      0.027121     -0.004188
      7.45048      5.20029      9.16364        -0.008137     -0.020429      0.002005
     -0.36157      2.53352      4.59442         0.012408      0.007093      0.015116
     -2.33780     -1.13274     11.46168         0.008434      0.000766     -0.004126
     -2.19778     10.04553      4.58617        -0.029809     -0.031268     -0.003283
     -4.16420      6.37317     11.46680         0.020412     -0.014069      0.009525
      6.97296      2.52136      4.60867         0.007035      0.008870      0.008883
      4.97386     -1.13838     11.47946        -0.010978     -0.020148     -0.005435
      5.17845     10.03574      4.59237         0.003916     -0.038279      0.035140
      3.17223      6.38473     11.45347         0.000314     -0.051855      0.027477
      5.02778      2.31910      0.09539         0.050437     -0.014333     -0.043148
      3.07801     -1.43568      7.14782        -0.005202     -0.004309      0.056377
      3.21799      9.85753      0.08567         0.052444     -0.012860     -0.019904
      1.23556      6.22062      6.97217         0.044918     -0.019049     -0.026536
     12.35685      2.31701      0.10170        -0.022980     -0.007032      0.023916
     10.43300     -1.33104      6.99014        -0.026076     -0.004388      0.028570
     10.54927      9.83983      0.09650         0.023445     -0.017138     -0.003431
      8.56339      6.19595      6.97290         0.034719     -0.012243     -0.025435
     -1.48424      1.55671      6.78656        -0.008782      0.011177      0.013878
     -3.46772     -2.10464     13.65835        -0.030213      0.016987      0.020183
     -3.29399      9.05899      6.78902        -0.003377      0.018195     -0.004665
     -5.27505      5.38277     13.65243         0.028295      0.020773     -0.005384
      5.84427      1.52201      6.78745        -0.011826      0.012151      0.024095
      3.85363     -2.11692     13.67384        -0.016066      0.024129      0.007035
      4.02205      9.07402      6.77834        -0.070944      0.017370      0.034472
      2.04343      5.41084     13.64833         0.026693     -0.010262     -0.028226
      4.84988     -1.08210      2.05574         0.019730     -0.030062     -0.009026
      2.84045     -4.70504      8.97604         0.014518     -0.000571     -0.020305
      3.04864      6.42798      2.10346        -0.002457     -0.003734     -0.022516
      1.07951      2.80036      8.98365        -0.001504     -0.001599      0.007875
     12.17634     -1.08938      2.09886        -0.001694     -0.002694     -0.000839
     10.19673     -4.76220      9.01105         0.014062     -0.003927     -0.013862
     10.37465      6.42731      2.10453         0.009718      0.016325     -0.009875
      8.39944      2.75573      9.01551        -0.025849      0.030773      0.014823
     -1.31102      4.97711      4.76842         0.009639     -0.002177     -0.005206
     -3.30389      1.29464     11.64876        -0.007212     -0.004538      0.019951
      0.46254     -2.53720      4.74610         0.033711     -0.036127     -0.010102
     -5.09588      8.82613     11.64142         0.045946     -0.045205     -0.034047
      6.00587      4.95740      4.77995        -0.006575     -0.001038      0.014424
      4.02588      1.30447     11.65175        -0.032991      0.021210      0.022093
      4.28021     12.49936      4.76602        -0.048285      0.018445      0.044175
      2.22666      8.82312     11.65452        -0.013896      0.002296     -0.000995
      3.77225     -0.22892      4.26775         0.024252     -0.023136      0.018546
      1.73213     -3.95082     11.22425        -0.001789      0.016765      0.002907
      1.93326      7.26339      4.31874         0.002390      0.019156     -0.001823
     -0.05046      3.62035     11.19729         0.019388      0.026067     -0.007788
     11.05216     -0.27200      4.31787         0.000871      0.003765     -0.009415
      9.06046     -3.91214     11.20912        -0.008717      0.014539     -0.028023
      9.25786      7.26245      4.32056        -0.001881      0.011451     -0.021467
      7.25972      3.60306     11.20805        -0.002272     -0.017812      0.018162
     -0.18680      4.13797      2.55678         0.005231     -0.008727      0.035338
     -2.16918      0.48917      9.43327         0.010941     -0.008109      0.042489
     -2.04710     11.63664      2.53068         0.005472     -0.048675      0.018805
     -3.97433      7.97313      9.43528         0.003612     -0.015889      0.032393
      7.12537      4.12796      2.56822        -0.005048      0.006570     -0.030515
      5.15324      0.47064      9.44357         0.004258     -0.035161      0.050185
      5.36334     11.63799      2.55199         0.009721      0.002982     -0.010986
      3.34034      8.01530      9.43085         0.000962      0.011876     -0.013118
      3.67978      3.87777      1.72615         0.005220      0.052656     -0.016806
      1.67398      0.23429      8.62152         0.017499      0.002160     -0.027903
      1.86734     11.39064      1.73421         0.006973      0.006332     -0.015807
     -0.11979      7.77490      8.60197         0.006034     -0.011809     -0.007945
     11.00988      3.87447      1.73441         0.004692      0.022348     -0.002446
      9.09040      0.22590      8.63189        -0.012357      0.018035     -0.000489
      9.20304     11.39861      1.72140         0.000835     -0.011194      0.006148
      7.21416      7.72699      8.62454         0.002381      0.006170     -0.013338
     -0.13836      0.00790      5.15243         0.019905      0.004837      0.012870
     -2.13372     -3.65666     12.00992         0.005447      0.028141     -0.009884
     -1.94096      7.52572      5.14445        -0.004024     -0.013265      0.008502
     -3.92907      3.84218     12.00835        -0.016717      0.032135      0.023114
      7.22769     -0.00182      5.15124        -0.011511      0.010853      0.002753
      5.18614     -3.66887     12.03467         0.002904      0.005669     -0.010375
      5.37533      7.50887      5.15896         0.003731     -0.007748     -0.002157
      3.39857      3.85952     12.01579        -0.011795     -0.025787     -0.017078
      1.30765      4.54932      4.72950         0.033765      0.025023      0.020827
     -0.68099      0.89829     11.60543         0.035347      0.003608      0.010517
     -0.54001     12.05573      4.68116         0.048876      0.086397      0.069278
     -2.47898      8.37252     11.61569         0.007048     -0.007493     -0.006190
      8.63063      4.54608      4.72833         0.017146     -0.002662      0.007719
      6.64463      0.87875     11.61339        -0.001257     -0.021997     -0.003824
      6.87918     12.03401      4.71975        -0.031365     -0.004937     -0.003341
      4.84369      8.40137     11.60281        -0.053451     -0.032809     -0.032824
      2.22598     -0.68765      2.13076        -0.007279      0.024793     -0.011645
      0.21552     -4.34740      9.05824         0.022234      0.014626      0.006103
      0.43049      6.85438      2.15077        -0.001257      0.010223      0.007882
     -1.54169      3.21545      9.02597         0.037314      0.022503      0.033367
      9.55690     -0.67385      2.14520        -0.020124     -0.016286     -0.014568
      7.58579     -4.30183      9.02330        -0.061275     -0.018598     -0.038451
      7.75438      6.84728      2.15868        -0.024662     -0.021073     -0.021989
      5.77756      3.18542      9.02947         0.019669      0.008604      0.004661
      1.16323      1.77565      6.58043         0.009693     -0.004822      0.020992
     -0.82552     -1.89174     13.45060         0.050945      0.016644      0.028714
     -0.65347      9.31517      6.56902         0.024889      0.006663      0.025719
     -2.62314      5.60465     13.43562        -0.013342     -0.010991     -0.021876
      8.49102      1.76588      6.60297         0.009795      0.006686      0.001280
      6.49787     -1.89694     13.45816         0.003604      0.010900     -0.007470
      6.66954      9.27449      6.59613        -0.008418      0.003857     -0.020433
      4.68532      5.63474     13.44742        -0.003510      0.000912     -0.023078
      2.37372      2.11887      0.28228         0.039611     -0.006710      0.045458
      0.40882     -1.54636      7.17402         0.025855     -0.007772      0.014264
      0.57398      9.62161      0.29716         0.014053     -0.013386     -0.004887
     -1.40591      5.98752      7.17805         0.014654     -0.008127      0.031409
      9.70999      2.09984      0.30492        -0.028623     -0.004749     -0.005702
      7.80820     -1.53158      7.18552        -0.040723     -0.015447      0.004095
      7.90247      9.62746      0.29635        -0.044756     -0.007688     -0.029560
      5.91895      5.96322      7.18803        -0.022498     -0.008114     -0.020279
      3.84675     -1.56402      5.49015        -0.029972      0.014864     -0.073895
 -----------------------------------------------------------------------------------
    total drift:                                0.029281      0.042550      0.029271


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84117795 eV

  energy  without entropy=    -2156.84117795  energy(sigma->0) =    -2156.84117795

 d Force =-0.6766981E-03[-0.247E-02, 0.112E-02]  d Energy =-0.6685554E-03-0.814E-05
 d Force =-0.5263534E+01[-0.527E+01,-0.526E+01]  d Ewald  =-0.5263520E+01-0.145E-04


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


    POTLOK:  cpu time      3.9555: real time      3.9734


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




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


    WAVPRE:  cpu time      0.1820: real time      0.1884
    FEWALD:  cpu time      0.3055: real time      0.3069
    ORTHCH:  cpu time      1.2843: real time      1.2906
    POTLOK:  cpu time      1.5776: real time      1.5841
    EDDIAG:  cpu time     81.5459: real time     81.9725
    CHARGE:  cpu time      0.2202: real time      0.2214
 writing wavefunctions
     LOOP+:  cpu time   4654.4621: real time   4687.6830


--------------------------------------- Ionic step       15  -------------------------------------------




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


    POTLOK:  cpu time      0.0578: real time      0.0583
    SETDIJ:  cpu time      1.5224: real time      1.5285
    TRIAL :  cpu time     85.3967: real time     85.8011
    CORREC:  cpu time     83.7423: real time     84.1326
    CHARGE:  cpu time      0.2228: real time      0.2238
    --------------------------------------------
      LOOP:  cpu time    170.9568: real time    171.7595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2318135E+00  (-0.1953197E+00)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4729704 magnetization       2.2105617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27390.85485774
  -exchange      EXHF   =      4799.05859569
  -V(xc)+E(xc)   XCENC  =      1949.65327995
  PAW double counting   =    316912.49340259  -316081.87042816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11002.97939296
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.60936371 eV

  energy without entropy =    -2156.60936371  energy(sigma->0) =    -2156.60936371
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0553: real time      0.0556
    SETDIJ:  cpu time      1.5220: real time      1.5276
    TRIAL :  cpu time     86.0664: real time     86.5011
    CORREC:  cpu time     83.6029: real time     84.0256
    CHARGE:  cpu time      0.2220: real time      0.2230
    --------------------------------------------
      LOOP:  cpu time    171.4806: real time    172.3577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1953200E+00  (-0.3179253E-01)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4758043 magnetization       2.2115257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27387.99501743
  -exchange      EXHF   =      4799.02658718
  -V(xc)+E(xc)   XCENC  =      1949.63708687
  PAW double counting   =    316869.40755898  -316038.79300889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.97792730
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.80468367 eV

  energy without entropy =    -2156.80468367  energy(sigma->0) =    -2156.80468367
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0547
    SETDIJ:  cpu time      1.5225: real time      1.5279
    TRIAL :  cpu time     83.8054: real time     84.1843
    CORREC:  cpu time     83.7019: real time     84.1000
    CHARGE:  cpu time      0.2200: real time      0.2212
    --------------------------------------------
      LOOP:  cpu time    169.3160: real time    170.1123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3179275E-01  (-0.4469544E-02)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4743278 magnetization       2.2113235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.31520299
  -exchange      EXHF   =      4799.08211901
  -V(xc)+E(xc)   XCENC  =      1949.66790345
  PAW double counting   =    316854.88343939  -316024.29660221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.74816998
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83647642 eV

  energy without entropy =    -2156.83647642  energy(sigma->0) =    -2156.83647642
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0550
    SETDIJ:  cpu time      1.5232: real time      1.5285
    TRIAL :  cpu time     83.9741: real time     84.3607
    CORREC:  cpu time     83.7929: real time     84.2038
    CHARGE:  cpu time      0.2217: real time      0.2229
    --------------------------------------------
      LOOP:  cpu time    169.5674: real time    170.3918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4469527E-02  (-0.7471133E-03)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4750152 magnetization       2.2114838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.27479636
  -exchange      EXHF   =      4799.06329739
  -V(xc)+E(xc)   XCENC  =      1949.65825575
  PAW double counting   =    316856.30071632  -316025.69762232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.78083364
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84094595 eV

  energy without entropy =    -2156.84094595  energy(sigma->0) =    -2156.84094595
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0540: real time      0.0544
    SETDIJ:  cpu time      1.5189: real time      1.5244
    TRIAL :  cpu time     83.9284: real time     84.3172
    CORREC:  cpu time     83.6872: real time     84.0618
    CHARGE:  cpu time      0.2261: real time      0.2273
    --------------------------------------------
      LOOP:  cpu time    169.4159: real time    170.1976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7471131E-03  (-0.1673017E-03)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4745531 magnetization       2.2112475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.26300130
  -exchange      EXHF   =      4799.06131675
  -V(xc)+E(xc)   XCENC  =      1949.65805928
  PAW double counting   =    316860.23524122  -316029.64964039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.77370554
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84169306 eV

  energy without entropy =    -2156.84169306  energy(sigma->0) =    -2156.84169306
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0547
    SETDIJ:  cpu time      1.5191: real time      1.5245
    TRIAL :  cpu time     83.8832: real time     84.2744
    CORREC:  cpu time     83.7533: real time     84.1638
    CHARGE:  cpu time      0.2227: real time      0.2236
    --------------------------------------------
      LOOP:  cpu time    169.4339: real time    170.2546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1673019E-03  (-0.6300459E-04)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4751455 magnetization       2.2114466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.25645137
  -exchange      EXHF   =      4799.06388912
  -V(xc)+E(xc)   XCENC  =      1949.65897733
  PAW double counting   =    316861.17567301  -316030.57485863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.79912673
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84186036 eV

  energy without entropy =    -2156.84186036  energy(sigma->0) =    -2156.84186036
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0551
    SETDIJ:  cpu time      1.5223: real time      1.5298
    TRIAL :  cpu time     83.8705: real time     84.2724
    CORREC:  cpu time     84.0800: real time     84.5789
    CHARGE:  cpu time      0.2258: real time      0.2268
    --------------------------------------------
      LOOP:  cpu time    169.7648: real time    170.6768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6300467E-04  (-0.3154837E-04)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4747659 magnetization       2.2113955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.30780012
  -exchange      EXHF   =      4799.06584779
  -V(xc)+E(xc)   XCENC  =      1949.66030239
  PAW double counting   =    316861.08694690  -316030.49716996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.74008729
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84192337 eV

  energy without entropy =    -2156.84192337  energy(sigma->0) =    -2156.84192337
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0546: real time      0.0549
    SETDIJ:  cpu time      1.5195: real time      1.5249
    TRIAL :  cpu time     83.9181: real time     84.3160
    CORREC:  cpu time     83.6492: real time     84.0578
    CHARGE:  cpu time      0.2208: real time      0.2220
    --------------------------------------------
      LOOP:  cpu time    169.3633: real time    170.1996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3154810E-04  (-0.1561502E-04)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4749332 magnetization       2.2114651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.29117099
  -exchange      EXHF   =      4799.06487386
  -V(xc)+E(xc)   XCENC  =      1949.65963416
  PAW double counting   =    316861.11648154  -316030.51910245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.76270795
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84195491 eV

  energy without entropy =    -2156.84195491  energy(sigma->0) =    -2156.84195491
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0567
    SETDIJ:  cpu time      1.5203: real time      1.5261
    TRIAL :  cpu time     84.1388: real time     84.5329
    CORREC:  cpu time     83.7792: real time     84.1754
    CHARGE:  cpu time      0.2214: real time      0.2224
    --------------------------------------------
      LOOP:  cpu time    169.7171: real time    170.5260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1561503E-04  (-0.7330845E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4748940 magnetization       2.2114475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.30019937
  -exchange      EXHF   =      4799.06459764
  -V(xc)+E(xc)   XCENC  =      1949.65968220
  PAW double counting   =    316861.85708297  -316031.26394462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.74922627
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84197053 eV

  energy without entropy =    -2156.84197053  energy(sigma->0) =    -2156.84197053
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0565
    SETDIJ:  cpu time      1.8163: real time      1.8234
    TRIAL :  cpu time     93.1177: real time     93.5737
    CORREC:  cpu time     83.6592: real time     84.0501
    CHARGE:  cpu time      0.2281: real time      0.2292
    --------------------------------------------
      LOOP:  cpu time    178.8887: real time    179.7462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7330816E-05  (-0.4524348E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4749343 magnetization       2.2114784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.30962314
  -exchange      EXHF   =      4799.06575682
  -V(xc)+E(xc)   XCENC  =      1949.66020218
  PAW double counting   =    316862.22202185  -316031.62700227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.74337022
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84197786 eV

  energy without entropy =    -2156.84197786  energy(sigma->0) =    -2156.84197786
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0566
    SETDIJ:  cpu time      1.5208: real time      1.5262
    TRIAL :  cpu time     83.6184: real time     84.0000
    CORREC:  cpu time     83.6775: real time     84.0638
    CHARGE:  cpu time      0.2247: real time      0.2258
    --------------------------------------------
      LOOP:  cpu time    169.1089: real time    169.8856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4524196E-05  (-0.4434633E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4749321 magnetization       2.2115296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.30858123
  -exchange      EXHF   =      4799.06571915
  -V(xc)+E(xc)   XCENC  =      1949.66018827
  PAW double counting   =    316862.28076266  -316031.68638684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.74372130
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84198238 eV

  energy without entropy =    -2156.84198238  energy(sigma->0) =    -2156.84198238
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0572
    SETDIJ:  cpu time      1.5239: real time      1.5294
    TRIAL :  cpu time     83.7171: real time     84.1084
    CORREC:  cpu time     83.7276: real time     84.1337
    CHARGE:  cpu time      0.2247: real time      0.2257
    --------------------------------------------
      LOOP:  cpu time    169.2513: real time    170.0669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4434678E-05  (-0.5058331E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4748688 magnetization       2.2115530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.30291124
  -exchange      EXHF   =      4799.06524886
  -V(xc)+E(xc)   XCENC  =      1949.65996671
  PAW double counting   =    316862.32694893  -316031.73306412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.74821288
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84198682 eV

  energy without entropy =    -2156.84198682  energy(sigma->0) =    -2156.84198682
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0565
    SETDIJ:  cpu time      1.5231: real time      1.5285
    TRIAL :  cpu time     83.6679: real time     84.0605
    CORREC:  cpu time     83.6604: real time     84.0621
    CHARGE:  cpu time      0.2249: real time      0.2258
    --------------------------------------------
      LOOP:  cpu time    169.1437: real time    169.9470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5058097E-05  (-0.5954772E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4749397 magnetization       2.2115967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.30095897
  -exchange      EXHF   =      4799.06542221
  -V(xc)+E(xc)   XCENC  =      1949.66002256
  PAW double counting   =    316862.34225495  -316031.74697591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.75179363
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84199188 eV

  energy without entropy =    -2156.84199188  energy(sigma->0) =    -2156.84199188
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0563
    SETDIJ:  cpu time      1.5209: real time      1.5265
    TRIAL :  cpu time     83.7877: real time     84.1787
    CORREC:  cpu time     83.7226: real time     84.0855
    CHARGE:  cpu time      0.2244: real time      0.2254
    --------------------------------------------
      LOOP:  cpu time    169.3126: real time    170.0912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5954800E-05  (-0.5662012E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4749690 magnetization       2.2116345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.30613110
  -exchange      EXHF   =      4799.06599907
  -V(xc)+E(xc)   XCENC  =      1949.66034290
  PAW double counting   =    316862.25925726  -316031.66495629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.74654659
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84199783 eV

  energy without entropy =    -2156.84199783  energy(sigma->0) =    -2156.84199783
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0563: real time      0.0566
    SETDIJ:  cpu time      1.5226: real time      1.5281
    TRIAL :  cpu time     83.7194: real time     84.1088
    CORREC:  cpu time     83.8079: real time     84.2030
    CHARGE:  cpu time      0.2238: real time      0.2249
    --------------------------------------------
      LOOP:  cpu time    169.3309: real time    170.1340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5661920E-05  (-0.4483730E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4748894 magnetization       2.2116462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.30194053
  -exchange      EXHF   =      4799.06585736
  -V(xc)+E(xc)   XCENC  =      1949.66028569
  PAW double counting   =    316861.79930865  -316031.20546805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.75008353
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84200349 eV

  energy without entropy =    -2156.84200349  energy(sigma->0) =    -2156.84200349
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0570
    SETDIJ:  cpu time      1.5201: real time      1.5254
    TRIAL :  cpu time     83.6545: real time     84.0365
    CORREC:  cpu time     83.7267: real time     84.1211
    CHARGE:  cpu time      0.2252: real time      0.2262
    --------------------------------------------
      LOOP:  cpu time    169.1842: real time    169.9798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4483853E-05  (-0.3209588E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4749366 magnetization       2.2116748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.29492294
  -exchange      EXHF   =      4799.06550146
  -V(xc)+E(xc)   XCENC  =      1949.66008539
  PAW double counting   =    316861.36859178  -316030.77318570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.75811487
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84200798 eV

  energy without entropy =    -2156.84200798  energy(sigma->0) =    -2156.84200798
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time      1.9029: real time      1.9102
    SETDIJ:  cpu time      2.2063: real time      2.2147
    TRIAL :  cpu time     85.8991: real time     86.2909
    CORREC:  cpu time     83.6527: real time     84.0473
    CHARGE:  cpu time      0.2248: real time      0.2257
    --------------------------------------------
      LOOP:  cpu time    173.8993: real time    174.7125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3209726E-05  (-0.2498231E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4749444 magnetization       2.2116755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.30104582
  -exchange      EXHF   =      4799.06570280
  -V(xc)+E(xc)   XCENC  =      1949.66023149
  PAW double counting   =    316861.34280293  -316030.74845891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.75128059
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84201119 eV

  energy without entropy =    -2156.84201119  energy(sigma->0) =    -2156.84201119
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0565
    SETDIJ:  cpu time      1.5224: real time      1.5276
    TRIAL :  cpu time     83.4375: real time     83.8237
    CORREC:  cpu time     85.7705: real time     86.3651
    CHARGE:  cpu time      0.2234: real time      0.2244
    --------------------------------------------
      LOOP:  cpu time    171.0218: real time    172.0115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2497885E-05  (-0.2647568E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4748995 magnetization       2.2116512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.30483188
  -exchange      EXHF   =      4799.06598313
  -V(xc)+E(xc)   XCENC  =      1949.66035859
  PAW double counting   =    316861.48925938  -316030.89485302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.74796680
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84201369 eV

  energy without entropy =    -2156.84201369  energy(sigma->0) =    -2156.84201369
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0565
    SETDIJ:  cpu time      1.5228: real time      1.5292
    TRIAL :  cpu time     83.6753: real time     84.1008
    CORREC:  cpu time     83.7323: real time     84.1415
    CHARGE:  cpu time      0.2241: real time      0.2250
    --------------------------------------------
      LOOP:  cpu time    169.2118: real time    170.0677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2647642E-05  (-0.2873328E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4749486 magnetization       2.2116663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.30279440
  -exchange      EXHF   =      4799.06604549
  -V(xc)+E(xc)   XCENC  =      1949.66031414
  PAW double counting   =    316861.79013966  -316031.19463414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.75112402
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84201633 eV

  energy without entropy =    -2156.84201633  energy(sigma->0) =    -2156.84201633
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0560
    SETDIJ:  cpu time      1.5222: real time      1.5278
    TRIAL :  cpu time     83.7484: real time     84.1804
    CORREC:  cpu time     83.5709: real time     84.0128
    CHARGE:  cpu time      0.2259: real time      0.2272
    --------------------------------------------
      LOOP:  cpu time    169.1350: real time    170.0284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2873767E-05  (-0.2539772E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4748948 magnetization       2.2116448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.30561786
  -exchange      EXHF   =      4799.06610789
  -V(xc)+E(xc)   XCENC  =      1949.66031380
  PAW double counting   =    316862.20210813  -316031.60802156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.74694652
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84201921 eV

  energy without entropy =    -2156.84201921  energy(sigma->0) =    -2156.84201921
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0568
    SETDIJ:  cpu time      1.5211: real time      1.5275
    TRIAL :  cpu time     83.6969: real time     84.1048
    CORREC:  cpu time     83.6496: real time     84.0873
    CHARGE:  cpu time      0.2233: real time      0.2243
    --------------------------------------------
      LOOP:  cpu time    169.1484: real time    170.0127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2540137E-05  (-0.2126459E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4748786 magnetization       2.2116284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.30538571
  -exchange      EXHF   =      4799.06629581
  -V(xc)+E(xc)   XCENC  =      1949.66029725
  PAW double counting   =    316862.50545539  -316031.91037493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.74834647
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84202175 eV

  energy without entropy =    -2156.84202175  energy(sigma->0) =    -2156.84202175
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0564
    SETDIJ:  cpu time      1.5235: real time      1.5292
    TRIAL :  cpu time     83.8175: real time     84.2397
    CORREC:  cpu time     83.6585: real time     84.0938
    CHARGE:  cpu time      0.2243: real time      0.2253
    --------------------------------------------
      LOOP:  cpu time    169.2808: real time    170.1539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2126608E-05  (-0.1478505E-05)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4749200 magnetization       2.2116329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.30577970
  -exchange      EXHF   =      4799.06654068
  -V(xc)+E(xc)   XCENC  =      1949.66033062
  PAW double counting   =    316862.74015528  -316032.14470257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.74860510
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84202387 eV

  energy without entropy =    -2156.84202387  energy(sigma->0) =    -2156.84202387
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0561
    SETDIJ:  cpu time      1.5216: real time      1.5273
    TRIAL :  cpu time     90.1299: real time     90.5715
    CORREC:  cpu time     83.7012: real time     84.1236
    CHARGE:  cpu time      0.2243: real time      0.2254
    --------------------------------------------
      LOOP:  cpu time    175.6338: real time    176.5160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1478900E-05  (-0.8698703E-06)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4748951 magnetization       2.2116229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.30573905
  -exchange      EXHF   =      4799.06656680
  -V(xc)+E(xc)   XCENC  =      1949.66031485
  PAW double counting   =    316862.77001331  -316032.17550310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.74771508
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84202535 eV

  energy without entropy =    -2156.84202535  energy(sigma->0) =    -2156.84202535
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0568
    SETDIJ:  cpu time      1.5231: real time      1.5286
    TRIAL :  cpu time     83.4983: real time     83.9989
    CORREC:  cpu time     83.6129: real time     84.0275
    EDDIAG:  cpu time     81.5565: real time     81.9525
    CHARGE:  cpu time      0.2445: real time      0.2456
    --------------------------------------------
      LOOP:  cpu time    250.5031: real time    251.8239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8696334E-06  (-0.4419503E-06)
 number of electron    1125.0000056 magnetization       2.9999999
 augmentation part      144.4748900 magnetization       2.2116174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42082.49385324
  -Hartree energ DENC   =    -27389.30302106
  -exchange      EXHF   =      4799.06650851
  -V(xc)+E(xc)   XCENC  =      1949.66024811
  PAW double counting   =    316862.63510176  -316032.04009935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.75082963
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84202622 eV

  energy without entropy =    -2156.84202622  energy(sigma->0) =    -2156.84202622
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8449


 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  -6.4450       2  -6.3540       3  -6.4211       4  -6.3665       5  -6.4111
       6  -6.3796       7  -6.3699       8  -6.3860       9  -6.4159      10  -6.3628
      11  -6.3979      12  -6.3657      13  -6.4137      14  -6.2099      15  -6.4007
      16  -6.4133      17 -69.3465      18 -69.4062      19 -69.4041      20 -69.3596
      21 -69.3889      22 -69.4025      23 -69.3820      24 -69.4123      25 -69.3853
      26 -69.4055      27 -69.3751      28 -69.4037      29 -69.3955      30 -69.4191
      31 -69.4270      32 -84.0362      33 -84.0564      34 -84.0307      35 -84.0476
      36 -84.0347      37 -84.0121      38 -84.0148      39 -84.0088      40 -84.0067
      41 -84.0245      42 -84.0241      43 -84.0134      44 -83.8846      45 -84.0182
      46 -84.0349      47 -84.0303      48 -83.9898      49 -83.9787      50 -84.0194
      51 -84.0309      52 -84.0218      53 -83.9605      54 -84.0093      55 -84.0183
      56 -84.0213      57 -84.0241      58 -84.0362      59 -84.0164      60 -84.0097
      61 -84.0025      62 -84.0255      63 -84.0181      64 -83.6944      65 -83.6408
      66 -83.6834      67 -83.7017      68 -83.6819      69 -83.6726      70 -83.6877
      71 -83.6718      72 -83.6853      73 -83.6656      74 -83.7113      75 -83.6915
      76 -83.6857      77 -83.6655      78 -83.6793      79 -83.6771      80 -64.7073
      81 -64.7497      82 -64.7547      83 -64.7511      84 -64.6503      85 -64.7631
      86 -64.7717      87 -64.7571      88 -64.7632      89 -64.7622      90 -64.7646
      91 -64.7515      92 -64.7626      93 -64.7456      94 -64.7595      95 -64.7415
      96 -65.5802      97 -65.5425      98 -65.5750      99 -65.5854     100 -65.5680
     101 -65.5669     102 -65.5731     103 -65.5705     104 -65.5717     105 -65.5652
     106 -65.6220     107 -65.5690     108 -65.5720     109 -65.5541     110 -65.5777
     111 -65.5744     112 -64.6394     113 -64.7107     114 -64.6533     115 -64.6395
     116 -64.6487     117 -64.6212     118 -64.6313     119 -64.6504     120 -64.6408
     121 -64.6458     122 -64.6512     123 -64.6476     124 -64.6397     125 -64.6260
     126 -64.6491     127 -64.6476     128 -65.4839     129 -65.4403     130 -65.4475
     131 -65.4676     132 -65.4420     133 -65.4322     134 -65.4527     135 -65.4331
     136 -65.4434     137 -65.4381     138 -65.4882     139 -65.4521     140 -65.4576
     141 -65.4393     142 -65.4231     143 -65.4365     144 -64.7137     145 -64.3791
     146 -64.4219     147 -64.4361     148 -64.4199     149 -64.4017     150 -64.4218
     151 -64.4073     152 -64.4211     153 -64.4078     154 -64.4575     155 -64.4228
     156 -64.4193     157 -64.4025     158 -64.4337     159 -64.4161     160 -65.4501
     161 -65.4757     162 -65.4483     163 -65.4273     164 -65.4391     165 -65.4309
     166 -65.4304     167 -65.4328     168 -65.4471     169 -65.4364     170 -65.4367
     171 -65.4244     172 -65.4107     173 -65.4177     174 -65.4469     175 -65.4482
     176 -64.4021     177 -64.3868     178 -64.7140     179 -64.4088     180 -64.3996
     181 -64.3849     182 -64.4046     183 -64.3885     184 -64.4573     185 -64.3771
     186 -64.3983     187 -64.3954     188 -64.3998     189 -64.3895     190 -64.3936
     191 -64.3870     192 -65.5395     193 -65.5345     194 -65.5176     195 -65.5289
     196 -65.5225     197 -65.5111     198 -65.5222     199 -65.5143     200 -65.5264
     201 -65.5565     202 -65.5263     203 -65.5148     204 -65.5182     205 -65.4562
     206 -65.5168     207 -65.5292     208 -41.6873



 E-fermi :  -0.8800     XC(G=0):  -6.7125     alpha+bet : -9.1957

 Fermi energy:        -1.5364330816

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7875      1.00000
      2     -23.7610      1.00000
      3     -23.7502      1.00000
      4     -23.7497      1.00000
      5     -23.6350      1.00000
      6     -23.6232      1.00000
      7     -23.6132      1.00000
      8     -23.6087      1.00000
      9     -23.3732      1.00000
     10     -23.3425      1.00000
     11     -23.3367      1.00000
     12     -23.3169      1.00000
     13     -23.3034      1.00000
     14     -23.2848      1.00000
     15     -23.2706      1.00000
     16     -23.2528      1.00000
     17     -23.0722      1.00000
     18     -23.0460      1.00000
     19     -23.0341      1.00000
     20     -23.0190      1.00000
     21     -23.0157      1.00000
     22     -23.0119      1.00000
     23     -22.9980      1.00000
     24     -22.9936      1.00000
     25     -22.9894      1.00000
     26     -22.9757      1.00000
     27     -22.9617      1.00000
     28     -22.9555      1.00000
     29     -22.6262      1.00000
     30     -22.5918      1.00000
     31     -22.5755      1.00000
     32     -22.5544      1.00000
     33     -22.4552      1.00000
     34     -22.3862      1.00000
     35     -22.3681      1.00000
     36     -22.3576      1.00000
     37     -22.3495      1.00000
     38     -22.3285      1.00000
     39     -22.3156      1.00000
     40     -22.3108      1.00000
     41     -22.2989      1.00000
     42     -22.2980      1.00000
     43     -22.2791      1.00000
     44     -22.2685      1.00000
     45     -21.8510      1.00000
     46     -21.8500      1.00000
     47     -21.8294      1.00000
     48     -21.8267      1.00000
     49     -21.8261      1.00000
     50     -21.8211      1.00000
     51     -21.8197      1.00000
     52     -21.8146      1.00000
     53     -21.8140      1.00000
     54     -21.8123      1.00000
     55     -21.8103      1.00000
     56     -21.8080      1.00000
     57     -21.8036      1.00000
     58     -21.7996      1.00000
     59     -21.7973      1.00000
     60     -21.7957      1.00000
     61     -21.7930      1.00000
     62     -21.7929      1.00000
     63     -21.7834      1.00000
     64     -21.7806      1.00000
     65     -21.7376      1.00000
     66     -21.5458      1.00000
     67     -21.5037      1.00000
     68     -21.4890      1.00000
     69     -21.4855      1.00000
     70     -21.4670      1.00000
     71     -21.4113      1.00000
     72     -21.4041      1.00000
     73     -21.3894      1.00000
     74     -21.3712      1.00000
     75     -21.3694      1.00000
     76     -21.3595      1.00000
     77     -21.3549      1.00000
     78     -21.3510      1.00000
     79     -21.3467      1.00000
     80     -21.2640      1.00000
     81     -21.2347      1.00000
     82     -21.1785      1.00000
     83     -21.1384      1.00000
     84     -21.1198      1.00000
     85     -21.1000      1.00000
     86     -21.0949      1.00000
     87     -21.0785      1.00000
     88     -21.0612      1.00000
     89     -21.0584      1.00000
     90     -21.0425      1.00000
     91     -21.0341      1.00000
     92     -21.0189      1.00000
     93     -21.0047      1.00000
     94     -20.9951      1.00000
     95     -20.9883      1.00000
     96     -20.9862      1.00000
     97     -20.9810      1.00000
     98     -20.9752      1.00000
     99     -20.9621      1.00000
    100     -20.9515      1.00000
    101     -20.9494      1.00000
    102     -20.9435      1.00000
    103     -20.9392      1.00000
    104     -20.9346      1.00000
    105     -20.9296      1.00000
    106     -20.9267      1.00000
    107     -20.9204      1.00000
    108     -20.9189      1.00000
    109     -20.8993      1.00000
    110     -20.8943      1.00000
    111     -20.8837      1.00000
    112     -20.8610      1.00000
    113     -20.7721      1.00000
    114     -20.7452      1.00000
    115     -20.7409      1.00000
    116     -20.7337      1.00000
    117     -20.7264      1.00000
    118     -20.7217      1.00000
    119     -20.7152      1.00000
    120     -20.7119      1.00000
    121     -20.6374      1.00000
    122     -20.5544      1.00000
    123     -20.5524      1.00000
    124     -20.5506      1.00000
    125     -20.5480      1.00000
    126     -20.5469      1.00000
    127     -20.5398      1.00000
    128     -20.5363      1.00000
    129     -13.7326      1.00000
    130     -13.7097      1.00000
    131     -13.7055      1.00000
    132     -13.7052      1.00000
    133     -13.7029      1.00000
    134     -13.7015      1.00000
    135     -13.6951      1.00000
    136     -13.6907      1.00000
    137     -13.6884      1.00000
    138     -13.6837      1.00000
    139     -13.6833      1.00000
    140     -13.6785      1.00000
    141     -13.6767      1.00000
    142     -13.6755      1.00000
    143     -13.6748      1.00000
    144     -13.6726      1.00000
    145     -13.6685      1.00000
    146     -13.6645      1.00000
    147     -13.6630      1.00000
    148     -13.6616      1.00000
    149     -13.6607      1.00000
    150     -13.6566      1.00000
    151     -13.6532      1.00000
    152     -13.6497      1.00000
    153     -13.6445      1.00000
    154     -13.6439      1.00000
    155     -13.6420      1.00000
    156     -13.6397      1.00000
    157     -13.6373      1.00000
    158     -13.6332      1.00000
    159     -13.6328      1.00000
    160     -13.6301      1.00000
    161     -13.6288      1.00000
    162     -13.6270      1.00000
    163     -13.6257      1.00000
    164     -13.6222      1.00000
    165     -13.6184      1.00000
    166     -13.6157      1.00000
    167     -13.6019      1.00000
    168     -13.5960      1.00000
    169     -13.5890      1.00000
    170     -13.5885      1.00000
    171     -13.5832      1.00000
    172     -13.5788      1.00000
    173     -13.5753      1.00000
    174     -13.5086      1.00000
    175     -13.4861      1.00000
    176     -13.4393      1.00000
    177     -11.7972      1.00000
    178     -11.6826      1.00000
    179     -11.6168      1.00000
    180     -11.5804      1.00000
    181     -11.1961      1.00000
    182     -11.1912      1.00000
    183     -11.0734      1.00000
    184     -11.0638      1.00000
    185     -11.0229      1.00000
    186     -10.9463      1.00000
    187     -10.9409      1.00000
    188     -10.8977      1.00000
    189     -10.8941      1.00000
    190     -10.8321      1.00000
    191     -10.7956      1.00000
    192     -10.7375      1.00000
    193     -10.3981      1.00000
    194     -10.3648      1.00000
    195     -10.3142      1.00000
    196     -10.3019      1.00000
    197     -10.2625      1.00000
    198     -10.2239      1.00000
    199     -10.1789      1.00000
    200     -10.1492      1.00000
    201     -10.0736      1.00000
    202     -10.0487      1.00000
    203     -10.0187      1.00000
    204     -10.0087      1.00000
    205      -9.4642      1.00000
    206      -9.2818      1.00000
    207      -9.1619      1.00000
    208      -9.1456      1.00000
    209      -9.1277      1.00000
    210      -9.1110      1.00000
    211      -9.0930      1.00000
    212      -9.0816      1.00000
    213      -9.0717      1.00000
    214      -9.0289      1.00000
    215      -9.0071      1.00000
    216      -8.9015      1.00000
    217      -8.8648      1.00000
    218      -8.7150      1.00000
    219      -8.6574      1.00000
    220      -8.6292      1.00000
    221      -8.5006      1.00000
    222      -8.4124      1.00000
    223      -8.3069      1.00000
    224      -8.2611      1.00000
    225      -8.2382      1.00000
    226      -8.2295      1.00000
    227      -8.2143      1.00000
    228      -8.2129      1.00000
    229      -8.1949      1.00000
    230      -8.1923      1.00000
    231      -8.1818      1.00000
    232      -8.1511      1.00000
    233      -8.1269      1.00000
    234      -8.1023      1.00000
    235      -8.0865      1.00000
    236      -8.0732      1.00000
    237      -8.0516      1.00000
    238      -8.0320      1.00000
    239      -8.0277      1.00000
    240      -8.0066      1.00000
    241      -7.9836      1.00000
    242      -7.9602      1.00000
    243      -7.9436      1.00000
    244      -7.9096      1.00000
    245      -7.8555      1.00000
    246      -7.8389      1.00000
    247      -7.8293      1.00000
    248      -7.7935      1.00000
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    250      -7.7613      1.00000
    251      -7.7571      1.00000
    252      -7.6993      1.00000
    253      -7.6804      1.00000
    254      -7.6654      1.00000
    255      -7.6540      1.00000
    256      -7.6323      1.00000
    257      -7.5831      1.00000
    258      -7.3060      1.00000
    259      -7.1274      1.00000
    260      -7.0386      1.00000
    261      -7.0295      1.00000
    262      -7.0231      1.00000
    263      -7.0090      1.00000
    264      -7.0044      1.00000
    265      -6.9890      1.00000
    266      -6.9785      1.00000
    267      -6.9712      1.00000
    268      -6.9691      1.00000
    269      -6.9498      1.00000
    270      -6.8876      1.00000
    271      -6.8801      1.00000
    272      -6.8399      1.00000
    273      -6.8337      1.00000
    274      -6.8273      1.00000
    275      -6.8173      1.00000
    276      -6.8137      1.00000
    277      -6.8057      1.00000
    278      -6.7716      1.00000
    279      -6.7458      1.00000
    280      -6.6814      1.00000
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    283      -6.6542      1.00000
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    288      -6.5480      1.00000
    289      -6.5302      1.00000
    290      -6.5223      1.00000
    291      -6.5005      1.00000
    292      -6.4923      1.00000
    293      -6.4913      1.00000
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    295      -6.4262      1.00000
    296      -6.4212      1.00000
    297      -6.3988      1.00000
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    300      -6.3468      1.00000
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    311      -5.9929      1.00000
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    315      -5.8010      1.00000
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    708      11.0002      0.00000
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    728      11.4031      0.00000
    729      11.4102      0.00000
    730      11.4322      0.00000
    731      11.4791      0.00000
    732      11.4865      0.00000
    733      11.5005      0.00000
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    736      11.5578      0.00000
    737      11.5710      0.00000
    738      11.5775      0.00000
    739      11.5962      0.00000
    740      11.6067      0.00000
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    765      11.9470      0.00000
    766      11.9679      0.00000
    767      11.9964      0.00000
    768      12.0108      0.00000
 Fermi energy:        -0.8800150082

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7867      1.00000
      2     -23.7602      1.00000
      3     -23.7497      1.00000
      4     -23.7483      1.00000
      5     -23.6349      1.00000
      6     -23.6216      1.00000
      7     -23.6131      1.00000
      8     -23.6070      1.00000
      9     -23.3718      1.00000
     10     -23.3415      1.00000
     11     -23.3355      1.00000
     12     -23.3162      1.00000
     13     -23.3020      1.00000
     14     -23.2835      1.00000
     15     -23.2694      1.00000
     16     -23.2518      1.00000
     17     -23.0703      1.00000
     18     -23.0454      1.00000
     19     -23.0320      1.00000
     20     -23.0188      1.00000
     21     -23.0152      1.00000
     22     -23.0114      1.00000
     23     -22.9974      1.00000
     24     -22.9923      1.00000
     25     -22.9890      1.00000
     26     -22.9734      1.00000
     27     -22.9614      1.00000
     28     -22.9528      1.00000
     29     -22.6242      1.00000
     30     -22.5908      1.00000
     31     -22.5735      1.00000
     32     -22.5539      1.00000
     33     -22.4538      1.00000
     34     -22.3852      1.00000
     35     -22.3667      1.00000
     36     -22.3571      1.00000
     37     -22.3477      1.00000
     38     -22.3274      1.00000
     39     -22.3145      1.00000
     40     -22.3092      1.00000
     41     -22.2979      1.00000
     42     -22.2973      1.00000
     43     -22.2778      1.00000
     44     -22.2669      1.00000
     45     -21.8514      1.00000
     46     -21.8496      1.00000
     47     -21.8299      1.00000
     48     -21.8267      1.00000
     49     -21.8259      1.00000
     50     -21.8210      1.00000
     51     -21.8196      1.00000
     52     -21.8145      1.00000
     53     -21.8140      1.00000
     54     -21.8122      1.00000
     55     -21.8101      1.00000
     56     -21.8079      1.00000
     57     -21.8036      1.00000
     58     -21.7992      1.00000
     59     -21.7972      1.00000
     60     -21.7955      1.00000
     61     -21.7929      1.00000
     62     -21.7915      1.00000
     63     -21.7825      1.00000
     64     -21.7802      1.00000
     65     -21.7348      1.00000
     66     -21.5439      1.00000
     67     -21.5028      1.00000
     68     -21.4878      1.00000
     69     -21.4834      1.00000
     70     -21.4654      1.00000
     71     -21.4105      1.00000
     72     -21.4036      1.00000
     73     -21.3887      1.00000
     74     -21.3709      1.00000
     75     -21.3690      1.00000
     76     -21.3594      1.00000
     77     -21.3548      1.00000
     78     -21.3507      1.00000
     79     -21.3467      1.00000
     80     -21.2573      1.00000
     81     -21.2199      1.00000
     82     -21.1546      1.00000
     83     -21.1351      1.00000
     84     -21.1173      1.00000
     85     -21.0924      1.00000
     86     -21.0806      1.00000
     87     -21.0685      1.00000
     88     -21.0540      1.00000
     89     -21.0491      1.00000
     90     -21.0343      1.00000
     91     -21.0140      1.00000
     92     -21.0070      1.00000
     93     -20.9999      1.00000
     94     -20.9922      1.00000
     95     -20.9831      1.00000
     96     -20.9815      1.00000
     97     -20.9784      1.00000
     98     -20.9662      1.00000
     99     -20.9594      1.00000
    100     -20.9497      1.00000
    101     -20.9477      1.00000
    102     -20.9404      1.00000
    103     -20.9369      1.00000
    104     -20.9297      1.00000
    105     -20.9266      1.00000
    106     -20.9216      1.00000
    107     -20.9112      1.00000
    108     -20.8963      1.00000
    109     -20.8883      1.00000
    110     -20.8839      1.00000
    111     -20.8814      1.00000
    112     -20.7486      1.00000
    113     -20.7413      1.00000
    114     -20.7347      1.00000
    115     -20.7272      1.00000
    116     -20.7226      1.00000
    117     -20.7214      1.00000
    118     -20.7151      1.00000
    119     -20.7125      1.00000
    120     -20.6858      1.00000
    121     -20.5836      1.00000
    122     -20.5544      1.00000
    123     -20.5524      1.00000
    124     -20.5506      1.00000
    125     -20.5480      1.00000
    126     -20.5469      1.00000
    127     -20.5398      1.00000
    128     -20.5363      1.00000
    129     -13.7325      1.00000
    130     -13.7096      1.00000
    131     -13.7056      1.00000
    132     -13.7052      1.00000
    133     -13.7029      1.00000
    134     -13.7015      1.00000
    135     -13.6951      1.00000
    136     -13.6907      1.00000
    137     -13.6884      1.00000
    138     -13.6838      1.00000
    139     -13.6833      1.00000
    140     -13.6785      1.00000
    141     -13.6766      1.00000
    142     -13.6755      1.00000
    143     -13.6748      1.00000
    144     -13.6726      1.00000
    145     -13.6685      1.00000
    146     -13.6645      1.00000
    147     -13.6630      1.00000
    148     -13.6616      1.00000
    149     -13.6604      1.00000
    150     -13.6566      1.00000
    151     -13.6532      1.00000
    152     -13.6497      1.00000
    153     -13.6444      1.00000
    154     -13.6439      1.00000
    155     -13.6420      1.00000
    156     -13.6397      1.00000
    157     -13.6373      1.00000
    158     -13.6332      1.00000
    159     -13.6328      1.00000
    160     -13.6301      1.00000
    161     -13.6288      1.00000
    162     -13.6270      1.00000
    163     -13.6257      1.00000
    164     -13.6222      1.00000
    165     -13.6184      1.00000
    166     -13.6157      1.00000
    167     -13.6019      1.00000
    168     -13.5960      1.00000
    169     -13.5890      1.00000
    170     -13.5885      1.00000
    171     -13.5832      1.00000
    172     -13.5787      1.00000
    173     -13.5753      1.00000
    174     -13.5082      1.00000
    175     -13.4854      1.00000
    176     -13.4388      1.00000
    177     -11.7950      1.00000
    178     -11.6793      1.00000
    179     -11.6125      1.00000
    180     -11.5751      1.00000
    181     -11.1948      1.00000
    182     -11.1871      1.00000
    183     -11.0654      1.00000
    184     -11.0629      1.00000
    185     -11.0195      1.00000
    186     -10.9415      1.00000
    187     -10.9345      1.00000
    188     -10.8948      1.00000
    189     -10.8896      1.00000
    190     -10.8267      1.00000
    191     -10.7903      1.00000
    192     -10.7295      1.00000
    193     -10.3890      1.00000
    194     -10.3580      1.00000
    195     -10.3111      1.00000
    196     -10.2938      1.00000
    197     -10.2599      1.00000
    198     -10.2213      1.00000
    199     -10.1757      1.00000
    200     -10.1428      1.00000
    201     -10.0647      1.00000
    202     -10.0426      1.00000
    203     -10.0109      1.00000
    204     -10.0061      1.00000
    205      -9.4600      1.00000
    206      -9.2734      1.00000
    207      -9.1444      1.00000
    208      -9.1369      1.00000
    209      -9.1200      1.00000
    210      -9.0891      1.00000
    211      -9.0813      1.00000
    212      -9.0795      1.00000
    213      -9.0690      1.00000
    214      -9.0183      1.00000
    215      -9.0023      1.00000
    216      -8.8871      1.00000
    217      -8.8491      1.00000
    218      -8.7010      1.00000
    219      -8.6495      1.00000
    220      -8.6227      1.00000
    221      -8.4774      1.00000
    222      -8.4037      1.00000
    223      -8.3044      1.00000
    224      -8.2584      1.00000
    225      -8.2315      1.00000
    226      -8.2201      1.00000
    227      -8.2124      1.00000
    228      -8.2002      1.00000
    229      -8.1934      1.00000
    230      -8.1822      1.00000
    231      -8.1789      1.00000
    232      -8.1486      1.00000
    233      -8.1017      1.00000
    234      -8.0892      1.00000
    235      -8.0804      1.00000
    236      -8.0674      1.00000
    237      -8.0374      1.00000
    238      -8.0160      1.00000
    239      -7.9953      1.00000
    240      -7.9619      1.00000
    241      -7.9521      1.00000
    242      -7.9478      1.00000
    243      -7.8894      1.00000
    244      -7.8362      1.00000
    245      -7.8311      1.00000
    246      -7.7914      1.00000
    247      -7.7843      1.00000
    248      -7.7692      1.00000
    249      -7.7552      1.00000
    250      -7.6953      1.00000
    251      -7.6776      1.00000
    252      -7.6645      1.00000
    253      -7.6506      1.00000
    254      -7.6341      1.00000
    255      -7.5932      1.00000
    256      -7.2116      1.00000
    257      -7.0400      1.00000
    258      -7.0306      1.00000
    259      -7.0225      1.00000
    260      -7.0110      1.00000
    261      -7.0010      1.00000
    262      -6.9926      1.00000
    263      -6.9839      1.00000
    264      -6.9718      1.00000
    265      -6.9697      1.00000
    266      -6.9507      1.00000
    267      -6.9305      1.00000
    268      -6.8836      1.00000
    269      -6.8569      1.00000
    270      -6.8370      1.00000
    271      -6.8240      1.00000
    272      -6.8200      1.00000
    273      -6.8130      1.00000
    274      -6.8007      1.00000
    275      -6.7681      1.00000
    276      -6.7362      1.00000
    277      -6.6914      1.00000
    278      -6.6732      1.00000
    279      -6.6572      1.00000
    280      -6.6515      1.00000
    281      -6.6495      1.00000
    282      -6.6358      1.00000
    283      -6.6174      1.00000
    284      -6.5979      1.00000
    285      -6.5924      1.00000
    286      -6.5341      1.00000
    287      -6.5269      1.00000
    288      -6.5131      1.00000
    289      -6.5009      1.00000
    290      -6.4942      1.00000
    291      -6.4755      1.00000
    292      -6.4629      1.00000
    293      -6.4482      1.00000
    294      -6.4134      1.00000
    295      -6.4102      1.00000
    296      -6.3920      1.00000
    297      -6.3591      1.00000
    298      -6.3435      1.00000
    299      -6.3299      1.00000
    300      -6.3296      1.00000
    301      -6.3149      1.00000
    302      -6.3008      1.00000
    303      -6.2270      1.00000
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    305      -6.0956      1.00000
    306      -6.0907      1.00000
    307      -6.0881      1.00000
    308      -5.9980      1.00000
    309      -5.9908      1.00000
    310      -5.9786      1.00000
    311      -5.9637      1.00000
    312      -5.9463      1.00000
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    314      -5.7617      1.00000
    315      -5.6790      1.00000
    316      -5.6309      1.00000
    317      -5.6284      1.00000
    318      -5.6067      1.00000
    319      -5.6033      1.00000
    320      -5.5882      1.00000
    321      -5.5603      1.00000
    322      -5.5526      1.00000
    323      -5.5330      1.00000
    324      -5.5186      1.00000
    325      -5.5122      1.00000
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    327      -5.4387      1.00000
    328      -5.3930      1.00000
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    330      -5.3766      1.00000
    331      -5.3315      1.00000
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    768      12.0171      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
-14.250  -0.001  -0.016 -13.503  -0.001  -0.014   0.000   0.001
 -0.001 -14.266  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.273  -0.014  -0.003 -13.525   0.001   0.001
-13.503  -0.001  -0.014 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.525  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.250  -0.001  -0.016 -13.503  -0.001  -0.014   0.000   0.001
 -0.001 -14.266  -0.004  -0.001 -13.518  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.273  -0.014  -0.003 -13.525   0.001   0.001
-13.503  -0.001  -0.014 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.518  -0.003  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.525  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.885   0.052  -0.154  -0.838  -0.055   0.139   0.016   0.004   0.009  -0.000   0.016  -0.005  -0.009
  0.052   2.754  -0.024  -0.055  -0.724   0.020  -0.051  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.154  -0.024   2.626   0.139   0.020  -0.602   0.025   0.005  -0.010  -0.005  -0.010  -0.027   0.009
 -0.838  -0.055   0.139   0.795   0.058  -0.123  -0.025   0.001  -0.007  -0.001  -0.015   0.004   0.006
 -0.055  -0.724   0.020   0.058   0.699  -0.016   0.076  -0.002   0.005  -0.026   0.018  -0.000   0.009
  0.139   0.020  -0.602  -0.123  -0.016   0.583  -0.037   0.001   0.009   0.004   0.008   0.022  -0.007
  0.016  -0.051   0.025  -0.025   0.076  -0.037   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.005   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.010  -0.007   0.005   0.009  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
 -0.000   0.029  -0.005  -0.001  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.006   0.009  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.002  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.002  -0.001   0.000   0.002   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.011
    3        0.023   5.956   0.027   6.006
    4        0.025   5.959   0.028   6.012
    5        0.023   5.957   0.027   6.007
    6        0.024   5.958   0.027   6.009
    7        0.024   5.959   0.028   6.011
    8        0.024   5.957   0.027   6.009
    9        0.024   5.957   0.027   6.007
   10        0.024   5.958   0.028   6.009
   11        0.024   5.958   0.027   6.009
   12        0.024   5.958   0.028   6.011
   13        0.023   5.956   0.027   6.006
   14        0.026   5.963   0.031   6.020
   15        0.024   5.957   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.475   0.000   0.884
   19        0.408   0.475   0.000   0.884
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.476   0.000   0.885
   26        0.409   0.477   0.000   0.887
   27        0.409   0.478   0.000   0.887
   28        0.408   0.475   0.000   0.883
   29        0.408   0.475   0.000   0.883
   30        0.408   0.474   0.000   0.882
   31        0.407   0.472   0.000   0.879
   32        0.669   1.043   0.000   1.712
   33        0.668   1.041   0.000   1.710
   34        0.670   1.046   0.000   1.716
   35        0.667   1.038   0.000   1.705
   36        0.669   1.042   0.000   1.711
   37        0.670   1.045   0.000   1.714
   38        0.670   1.045   0.000   1.714
   39        0.670   1.045   0.000   1.715
   40        0.670   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.043   0.000   1.712
   43        0.670   1.045   0.000   1.714
   44        0.674   1.052   0.000   1.725
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.713
   47        0.669   1.043   0.000   1.712
   48        0.673   1.050   0.000   1.723
   49        0.674   1.048   0.000   1.722
   50        0.671   1.045   0.000   1.716
   51        0.670   1.041   0.000   1.711
   52        0.670   1.043   0.000   1.714
   53        0.673   1.051   0.000   1.723
   54        0.671   1.045   0.000   1.715
   55        0.671   1.045   0.000   1.715
   56        0.671   1.045   0.000   1.715
   57        0.670   1.043   0.000   1.714
   58        0.670   1.043   0.000   1.713
   59        0.671   1.044   0.000   1.715
   60        0.670   1.044   0.000   1.714
   61        0.670   1.044   0.000   1.714
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.716
   64        0.675   1.050   0.000   1.724
   65        0.673   1.046   0.000   1.719
   66        0.672   1.043   0.000   1.714
   67        0.671   1.041   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.714
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.714
   77        0.672   1.043   0.000   1.715
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.714
   80        1.552   3.706   0.000   5.258
   81        1.551   3.699   0.000   5.250
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.555   3.648   0.000   5.203
   85        1.551   3.700   0.000   5.250
   86        1.551   3.700   0.000   5.250
   87        1.551   3.700   0.000   5.250
   88        1.551   3.699   0.000   5.250
   89        1.550   3.699   0.000   5.249
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.550   3.699   0.000   5.249
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.252
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.292
   97        1.552   3.736   0.000   5.289
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.282
  100        1.551   3.733   0.000   5.284
  101        1.551   3.734   0.000   5.284
  102        1.551   3.734   0.000   5.285
  103        1.551   3.734   0.000   5.285
  104        1.551   3.733   0.000   5.284
  105        1.551   3.734   0.000   5.285
  106        1.551   3.734   0.000   5.285
  107        1.551   3.735   0.000   5.286
  108        1.551   3.734   0.000   5.285
  109        1.551   3.735   0.000   5.286
  110        1.551   3.733   0.000   5.283
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.552   3.706   0.000   5.258
  115        1.551   3.706   0.000   5.257
  116        1.551   3.705   0.000   5.256
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.551   3.706   0.000   5.258
  123        1.552   3.707   0.000   5.258
  124        1.551   3.705   0.000   5.256
  125        1.552   3.707   0.000   5.258
  126        1.551   3.705   0.000   5.256
  127        1.552   3.706   0.000   5.257
  128        1.551   3.757   0.000   5.307
  129        1.549   3.749   0.000   5.299
  130        1.550   3.752   0.000   5.302
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.753   0.000   5.304
  134        1.550   3.752   0.000   5.301
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.302
  137        1.550   3.754   0.000   5.305
  138        1.551   3.759   0.000   5.310
  139        1.550   3.752   0.000   5.302
  140        1.550   3.752   0.000   5.302
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.305
  144        1.558   3.634   0.000   5.192
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.690   0.000   5.243
  149        1.553   3.691   0.000   5.244
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.690   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.553   3.692   0.000   5.246
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.733   0.000   5.288
  161        1.554   3.732   0.000   5.286
  162        1.555   3.732   0.000   5.287
  163        1.554   3.731   0.000   5.285
  164        1.555   3.732   0.000   5.287
  165        1.555   3.734   0.000   5.288
  166        1.555   3.734   0.000   5.289
  167        1.555   3.733   0.000   5.287
  168        1.555   3.733   0.000   5.288
  169        1.555   3.733   0.000   5.288
  170        1.555   3.732   0.000   5.287
  171        1.555   3.733   0.000   5.288
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.288
  174        1.555   3.734   0.000   5.288
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.553   3.699   0.000   5.253
  178        1.558   3.639   0.000   5.196
  179        1.554   3.699   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.700   0.000   5.253
  182        1.554   3.697   0.000   5.251
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.253
  185        1.554   3.701   0.000   5.255
  186        1.553   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.553   3.699   0.000   5.252
  191        1.554   3.698   0.000   5.252
  192        1.554   3.740   0.000   5.293
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.553   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.295
  199        1.554   3.742   0.000   5.296
  200        1.554   3.742   0.000   5.296
  201        1.553   3.743   0.000   5.296
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.740   0.000   5.294
  207        1.554   3.741   0.000   5.294
  208        0.453   0.686   5.975   7.114
--------------------------------------------------
tot        237.885 629.173   6.415 873.473



 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  -0.000
    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        0.002   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.060   0.000   0.067
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.038
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000   0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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   0.000   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        0.004   0.008   0.000   0.012
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188       -0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.047   2.647   2.703
--------------------------------------------------
tot          0.039   0.196   2.647   2.881

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    167.0262: real time    167.8396
    FORNL :  cpu time      1.8323: real time      1.8411
    STRESS:  cpu time      6.3429: real time      6.3816
    FORCOR:  cpu time      0.9615: real time      0.9659
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14315.11526-13291.81542-14476.22533   366.95203  -303.58049   960.71426
  Hartree  8842.96593  9803.80518  8742.53072   236.75208  -201.24715   750.83661
  E(xc)   -3237.44636 -3233.87568 -3236.93296    -1.06737     0.18045     0.06580
  Local  -10588.96995-12547.49636-10311.73568  -605.79704   506.73502 -1708.03220
  n-local  -222.67272  -279.89286  -247.44530    13.61561    -0.66956    -1.39120
  augment   747.49037   752.31241   750.96153    -2.16681     0.30917    -0.59350
  Kinetic 19503.26473 19513.00566 19521.28361    -1.56910    13.67049    -1.98936
  Fock    -3108.55595 -3102.80352 -3108.30833    -1.13167    -1.13992     0.34128
  -------------------------------------------------------------------------------------
  Total     -79.13273   -86.85413   -65.96527     5.58772    14.25800    -0.04832
  in kB     -41.83278   -45.91463   -34.87193     2.95390     7.53736    -0.02554
  external pressure =      -40.87 kB  Pullay stress =        0.00 kB


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.375E+01 -.220E+02 0.342E+02   -.402E+01 0.218E+02 -.337E+02   0.217E+00 0.157E+00 -.401E+00
   -.101E+01 -.119E+02 0.236E+02   0.697E+00 0.115E+02 -.231E+02   0.247E+00 0.294E+00 -.327E+00
   -.730E+01 0.175E+02 0.408E+02   0.710E+01 -.178E+02 -.402E+02   0.148E+00 0.233E+00 -.485E+00
   0.155E+01 -.105E+02 0.356E+02   -.182E+01 0.102E+02 -.351E+02   0.210E+00 0.276E+00 -.446E+00
   0.217E+01 -.110E+02 0.356E+02   -.243E+01 0.107E+02 -.351E+02   0.198E+00 0.238E+00 -.440E+00
   0.464E+01 -.641E+01 0.294E+02   -.491E+01 0.610E+01 -.289E+02   0.208E+00 0.241E+00 -.419E+00
   0.417E+01 -.474E+01 0.348E+02   -.452E+01 0.443E+01 -.342E+02   0.274E+00 0.247E+00 -.438E+00
   0.395E+01 -.818E+01 0.334E+02   -.425E+01 0.788E+01 -.329E+02   0.230E+00 0.230E+00 -.419E+00
   0.760E+00 0.442E+01 -.329E+02   -.538E+00 -.407E+01 0.323E+02   -.173E+00 -.264E+00 0.466E+00
   0.551E+00 0.918E+01 -.337E+02   -.316E+00 -.888E+01 0.331E+02   -.182E+00 -.234E+00 0.435E+00
   -.277E+01 0.135E+02 -.321E+02   0.303E+01 -.132E+02 0.315E+02   -.203E+00 -.234E+00 0.462E+00
   -.192E+01 0.892E+01 -.308E+02   0.222E+01 -.861E+01 0.303E+02   -.229E+00 -.250E+00 0.427E+00
   -.586E+01 0.189E+01 -.299E+02   0.617E+01 -.160E+01 0.294E+02   -.236E+00 -.230E+00 0.424E+00
   -.173E+02 0.180E+02 -.698E+02   0.173E+02 -.176E+02 0.688E+02   -.140E-01 -.351E+00 0.771E+00
   -.111E+01 0.117E+02 -.337E+02   0.144E+01 -.114E+02 0.332E+02   -.253E+00 -.261E+00 0.426E+00
   -.400E+01 0.564E+01 -.323E+02   0.427E+01 -.533E+01 0.317E+02   -.201E+00 -.242E+00 0.417E+00
   -.168E+02 -.411E+01 -.659E+01   0.157E+02 0.385E+01 0.572E+01   0.111E+01 0.305E+00 0.927E+00
   -.142E+02 -.735E+01 -.572E+01   0.133E+02 0.662E+01 0.488E+01   0.953E+00 0.811E+00 0.864E+00
   -.142E+02 -.696E+01 -.591E+01   0.133E+02 0.617E+01 0.512E+01   0.900E+00 0.863E+00 0.811E+00
   -.116E+02 -.798E+01 -.279E+01   0.111E+02 0.723E+01 0.227E+01   0.467E+00 0.851E+00 0.524E+00
   -.127E+02 -.713E+01 -.701E+01   0.119E+02 0.645E+01 0.612E+01   0.885E+00 0.770E+00 0.932E+00
   -.137E+02 -.641E+01 -.508E+01   0.128E+02 0.567E+01 0.423E+01   0.919E+00 0.841E+00 0.876E+00
   -.137E+02 -.677E+01 -.554E+01   0.128E+02 0.604E+01 0.477E+01   0.100E+01 0.834E+00 0.796E+00
   0.144E+02 0.769E+01 0.602E+01   -.135E+02 -.697E+01 -.513E+01   -.919E+00 -.820E+00 -.940E+00
   0.138E+02 0.578E+01 0.548E+01   -.130E+02 -.502E+01 -.473E+01   -.924E+00 -.841E+00 -.808E+00
   0.159E+02 0.618E+01 0.104E+02   -.151E+02 -.555E+01 -.962E+01   -.842E+00 -.726E+00 -.778E+00
   0.145E+02 0.101E+02 0.660E+01   -.137E+02 -.925E+01 -.565E+01   -.892E+00 -.986E+00 -.991E+00
   0.138E+02 0.721E+01 0.482E+01   -.128E+02 -.647E+01 -.407E+01   -.100E+01 -.819E+00 -.771E+00
   0.127E+02 0.178E+01 0.297E+01   -.118E+02 -.107E+01 -.209E+01   -.985E+00 -.776E+00 -.935E+00
   0.133E+02 0.753E+01 0.577E+01   -.124E+02 -.676E+01 -.507E+01   -.969E+00 -.855E+00 -.708E+00
   0.135E+02 0.909E+01 0.360E+01   -.125E+02 -.846E+01 -.279E+01   -.103E+01 -.710E+00 -.849E+00
   -.213E+02 -.141E+02 -.213E+02   0.233E+02 0.143E+02 0.207E+02   -.202E+01 -.244E+00 0.572E+00
   -.185E+02 -.176E+02 -.233E+02   0.207E+02 0.180E+02 0.225E+02   -.208E+01 -.406E+00 0.776E+00
   -.252E+02 -.113E+02 -.153E+02   0.272E+02 0.115E+02 0.147E+02   -.194E+01 -.268E+00 0.575E+00
   -.218E+02 -.663E+01 -.247E+02   0.239E+02 0.680E+01 0.240E+02   -.208E+01 -.176E+00 0.681E+00
   -.210E+02 -.120E+02 -.212E+02   0.230E+02 0.122E+02 0.205E+02   -.194E+01 -.240E+00 0.739E+00
   -.204E+02 -.144E+02 -.191E+02   0.225E+02 0.149E+02 0.185E+02   -.206E+01 -.412E+00 0.555E+00
   -.193E+02 -.131E+02 -.190E+02   0.213E+02 0.134E+02 0.183E+02   -.201E+01 -.286E+00 0.735E+00
   -.194E+02 -.107E+02 -.203E+02   0.215E+02 0.110E+02 0.196E+02   -.205E+01 -.341E+00 0.650E+00
   0.272E+02 0.855E+01 0.193E+02   -.298E+02 -.910E+01 -.188E+02   0.248E+01 0.590E+00 -.447E+00
   0.225E+02 0.129E+02 0.209E+02   -.245E+02 -.131E+02 -.201E+02   0.194E+01 0.232E+00 -.837E+00
   0.212E+02 0.142E+02 0.215E+02   -.233E+02 -.145E+02 -.209E+02   0.199E+01 0.317E+00 -.689E+00
   0.210E+02 0.140E+02 0.197E+02   -.230E+02 -.143E+02 -.192E+02   0.197E+01 0.284E+00 -.515E+00
   0.343E+00 0.104E+02 0.237E+02   -.325E+01 -.112E+02 -.226E+02   0.285E+01 0.723E+00 -.112E+01
   0.209E+02 0.116E+02 0.196E+02   -.229E+02 -.119E+02 -.190E+02   0.190E+01 0.317E+00 -.594E+00
   0.206E+02 0.120E+02 0.209E+02   -.227E+02 -.122E+02 -.203E+02   0.202E+01 0.246E+00 -.685E+00
   0.208E+02 0.130E+02 0.198E+02   -.229E+02 -.133E+02 -.192E+02   0.200E+01 0.267E+00 -.644E+00
   -.830E+01 0.453E+01 -.268E+02   0.108E+02 -.461E+01 0.242E+02   -.249E+01 0.912E-01 0.259E+01
   0.635E+01 0.188E+01 -.410E+02   -.326E+01 -.246E+01 0.383E+02   -.308E+01 0.568E+00 0.266E+01
   -.107E+02 0.137E+02 -.281E+02   0.130E+02 -.134E+02 0.254E+02   -.229E+01 -.323E+00 0.276E+01
   -.976E+01 0.100E+02 -.309E+02   0.121E+02 -.978E+01 0.278E+02   -.228E+01 -.230E+00 0.303E+01
   -.950E+01 0.817E+01 -.296E+02   0.117E+02 -.797E+01 0.268E+02   -.217E+01 -.204E+00 0.277E+01
   -.139E+02 0.839E+01 -.338E+02   0.157E+02 -.824E+01 0.304E+02   -.175E+01 -.145E+00 0.332E+01
   -.757E+01 0.115E+02 -.292E+02   0.992E+01 -.112E+02 0.263E+02   -.231E+01 -.291E+00 0.287E+01
   -.868E+01 0.111E+02 -.285E+02   0.109E+02 -.107E+02 0.257E+02   -.223E+01 -.358E+00 0.278E+01
   0.122E+02 -.144E+02 0.306E+02   -.146E+02 0.141E+02 -.277E+02   0.235E+01 0.283E+00 -.285E+01
   0.101E+02 -.100E+02 0.268E+02   -.125E+02 0.979E+01 -.241E+02   0.225E+01 0.206E+00 -.272E+01
   0.103E+02 -.393E+01 0.299E+02   -.127E+02 0.348E+01 -.270E+02   0.229E+01 0.437E+00 -.292E+01
   0.895E+01 -.103E+02 0.313E+02   -.113E+02 0.991E+01 -.286E+02   0.231E+01 0.338E+00 -.266E+01
   0.399E+01 -.181E+02 0.290E+02   -.628E+01 0.176E+02 -.262E+02   0.224E+01 0.516E+00 -.270E+01
   0.848E+01 -.912E+01 0.281E+02   -.108E+02 0.885E+01 -.253E+02   0.230E+01 0.260E+00 -.281E+01
   0.921E+01 -.719E+01 0.302E+02   -.114E+02 0.692E+01 -.273E+02   0.221E+01 0.295E+00 -.288E+01
   0.922E+01 -.103E+02 0.306E+02   -.114E+02 0.997E+01 -.276E+02   0.214E+01 0.334E+00 -.291E+01
   0.306E+01 -.263E+02 0.559E+01   -.618E+01 0.246E+02 -.354E+01   0.303E+01 0.172E+01 -.203E+01
   -.245E+01 -.130E+02 -.164E+02   -.108E+01 0.111E+02 0.188E+02   0.347E+01 0.191E+01 -.235E+01
   -.145E+01 -.180E+02 -.139E+02   -.196E+01 0.159E+02 0.160E+02   0.337E+01 0.204E+01 -.200E+01
   -.125E+01 -.211E+02 -.132E+02   -.233E+01 0.188E+02 0.153E+02   0.351E+01 0.226E+01 -.205E+01
   -.115E+01 -.216E+02 -.129E+02   -.223E+01 0.194E+02 0.149E+02   0.332E+01 0.216E+01 -.196E+01
   0.704E+00 -.188E+02 -.151E+02   -.410E+01 0.166E+02 0.171E+02   0.335E+01 0.216E+01 -.199E+01
   -.596E+00 -.177E+02 -.130E+02   -.292E+01 0.156E+02 0.150E+02   0.346E+01 0.206E+01 -.201E+01
   -.459E-01 -.210E+02 -.130E+02   -.337E+01 0.188E+02 0.151E+02   0.336E+01 0.213E+01 -.205E+01
   0.209E+01 0.185E+02 0.147E+02   0.136E+01 -.164E+02 -.167E+02   -.341E+01 -.209E+01 0.194E+01
   0.694E-01 0.188E+02 0.123E+02   0.330E+01 -.165E+02 -.143E+02   -.332E+01 -.224E+01 0.193E+01
   0.155E+02 0.322E+02 0.234E+02   -.123E+02 -.299E+02 -.254E+02   -.319E+01 -.222E+01 0.191E+01
   0.831E+00 0.194E+02 0.133E+02   0.263E+01 -.174E+02 -.153E+02   -.343E+01 -.187E+01 0.200E+01
   -.146E+00 0.175E+02 0.146E+02   0.361E+01 -.154E+02 -.167E+02   -.340E+01 -.210E+01 0.204E+01
   0.200E+00 0.192E+02 0.990E+01   0.328E+01 -.171E+02 -.119E+02   -.342E+01 -.211E+01 0.198E+01
   -.268E+01 0.242E+02 0.166E+02   0.589E+01 -.219E+02 -.185E+02   -.313E+01 -.232E+01 0.181E+01
   0.286E+00 0.199E+02 0.146E+02   0.306E+01 -.176E+02 -.166E+02   -.326E+01 -.225E+01 0.195E+01
   0.693E+02 0.671E+02 -.176E+02   -.822E+02 -.799E+02 0.245E+02   0.105E+02 0.105E+02 -.559E+01
   0.666E+02 0.670E+02 -.193E+02   -.794E+02 -.797E+02 0.255E+02   0.104E+02 0.103E+02 -.511E+01
   0.659E+02 0.693E+02 -.162E+02   -.787E+02 -.818E+02 0.226E+02   0.103E+02 0.102E+02 -.519E+01
   0.662E+02 0.687E+02 -.186E+02   -.790E+02 -.812E+02 0.250E+02   0.104E+02 0.102E+02 -.519E+01
   -.265E+02 0.908E+02 -.356E+02   0.103E+02 -.104E+03 0.429E+02   0.133E+02 0.105E+02 -.592E+01
   0.631E+02 0.665E+02 -.193E+02   -.757E+02 -.792E+02 0.259E+02   0.102E+02 0.104E+02 -.535E+01
   0.655E+02 0.651E+02 -.186E+02   -.785E+02 -.777E+02 0.251E+02   0.105E+02 0.102E+02 -.531E+01
   0.652E+02 0.678E+02 -.199E+02   -.780E+02 -.803E+02 0.263E+02   0.104E+02 0.102E+02 -.519E+01
   -.667E+02 -.680E+02 0.156E+02   0.796E+02 0.807E+02 -.219E+02   -.105E+02 -.103E+02 0.514E+01
   -.650E+02 -.762E+02 0.146E+02   0.781E+02 0.884E+02 -.211E+02   -.106E+02 -.991E+01 0.533E+01
   -.698E+02 -.658E+02 0.194E+02   0.828E+02 0.781E+02 -.256E+02   -.105E+02 -.997E+01 0.501E+01
   -.697E+02 -.546E+02 0.889E+01   0.826E+02 0.671E+02 -.150E+02   -.105E+02 -.102E+02 0.495E+01
   -.646E+02 -.648E+02 0.179E+02   0.774E+02 0.773E+02 -.243E+02   -.104E+02 -.102E+02 0.522E+01
   -.646E+02 -.729E+02 0.214E+02   0.773E+02 0.862E+02 -.280E+02   -.103E+02 -.108E+02 0.535E+01
   -.623E+02 -.707E+02 0.242E+02   0.750E+02 0.836E+02 -.310E+02   -.103E+02 -.105E+02 0.555E+01
   -.634E+02 -.640E+02 0.199E+02   0.762E+02 0.765E+02 -.267E+02   -.104E+02 -.102E+02 0.549E+01
   -.297E+02 -.597E+02 -.840E+02   0.364E+02 0.675E+02 0.100E+03   -.545E+01 -.641E+01 -.131E+02
   -.125E+02 -.519E+02 -.110E+03   0.164E+02 0.605E+02 0.128E+03   -.324E+01 -.698E+01 -.143E+02
   -.361E+02 -.440E+02 -.896E+02   0.435E+02 0.517E+02 0.105E+03   -.598E+01 -.626E+01 -.127E+02
   -.327E+02 -.499E+02 -.900E+02   0.398E+02 0.576E+02 0.106E+03   -.579E+01 -.628E+01 -.126E+02
   -.323E+02 -.522E+02 -.917E+02   0.393E+02 0.599E+02 0.108E+03   -.568E+01 -.631E+01 -.129E+02
   -.340E+02 -.464E+02 -.942E+02   0.415E+02 0.538E+02 0.110E+03   -.609E+01 -.601E+01 -.128E+02
   -.296E+02 -.459E+02 -.899E+02   0.365E+02 0.537E+02 0.106E+03   -.562E+01 -.629E+01 -.127E+02
   -.331E+02 -.480E+02 -.882E+02   0.406E+02 0.555E+02 0.104E+03   -.608E+01 -.606E+01 -.125E+02
   0.361E+02 0.453E+02 0.931E+02   -.433E+02 -.530E+02 -.109E+03   0.587E+01 0.623E+01 0.127E+02
   0.321E+02 0.478E+02 0.874E+02   -.391E+02 -.556E+02 -.103E+03   0.564E+01 0.628E+01 0.128E+02
   0.412E+02 0.627E+02 0.927E+02   -.485E+02 -.707E+02 -.108E+03   0.591E+01 0.650E+01 0.123E+02
   0.356E+02 0.482E+02 0.913E+02   -.434E+02 -.557E+02 -.107E+03   0.630E+01 0.610E+01 0.126E+02
   0.278E+02 0.409E+02 0.926E+02   -.348E+02 -.486E+02 -.108E+03   0.571E+01 0.624E+01 0.125E+02
   0.317E+02 0.503E+02 0.852E+02   -.390E+02 -.580E+02 -.101E+03   0.588E+01 0.625E+01 0.127E+02
   0.307E+02 0.538E+02 0.931E+02   -.378E+02 -.615E+02 -.109E+03   0.580E+01 0.622E+01 0.126E+02
   0.314E+02 0.483E+02 0.927E+02   -.385E+02 -.560E+02 -.108E+03   0.578E+01 0.626E+01 0.128E+02
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 -----------------------------------------------------------------------------------------------
   0.128E+01 -.236E+01 0.254E+01   0.391E-12 -.746E-13 -.306E-12   -.106E+01 0.213E+01 -.215E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59410      2.64515      4.98776         0.005120     -0.003974      0.000302
      1.59546     -1.03661     11.89498        -0.002268     -0.009471      0.001576
      1.80563     10.16777      5.00319        -0.004305     -0.010802      0.007632
     -0.18792      6.48030     11.88327         0.000693     -0.007059      0.002096
     10.91581      2.62159      5.00363        -0.000151     -0.005118      0.003326
      8.92952     -1.03150     11.87786         0.000150     -0.004673      0.001640
      9.10272     10.12111      5.01461        -0.001189      0.000677      0.002397
      7.12378      6.48894     11.86078        -0.003497     -0.005223      0.003803
     -0.05392      1.25541      1.86612        -0.000474      0.009008     -0.003208
     -2.02296     -2.41500      8.76428         0.000205      0.004146     -0.005123
     -1.86102      8.75548      1.87098         0.000128      0.007465     -0.003495
     -3.83119      5.11835      8.75432         0.002957     -0.000674     -0.001943
      7.27935      1.23565      1.89383         0.001850      0.006084     -0.003579
      5.30916     -2.37605      8.72420         0.003160      0.004836     -0.001667
      5.47903      8.76760      1.86969         0.002525      0.003922      0.000018
      3.48173      5.11132      8.76010         0.004913      0.003936     -0.002305
      1.86185     -5.26791     12.34342        -0.011034     -0.001455      0.015110
      2.04171      5.94915      5.45760        -0.015098      0.002900     -0.007349
      0.05759      2.29795     12.32704        -0.026016     -0.017232     -0.009557
     11.19094     -1.59123      5.44990         0.009691      0.014139      0.001499
      9.17914     -5.23804     12.33218         0.007502      0.008387      0.003843
      9.36876      5.94232      5.45366        -0.003008      0.010134     -0.002796
      7.38038      2.27805     12.33493        -0.000053      0.024969     -0.001673
     -0.30251      5.45596      1.42177         0.010183     -0.014467     -0.012650
     -2.28068      1.81547      8.30871        -0.004315      0.002954     -0.029810
     -2.12414     12.95896      1.39949         0.006851     -0.017937     -0.007013
     -4.10068      9.29615      8.30904         0.003686      0.002897     -0.006631
      7.01772      5.44736      1.43268        -0.003771     -0.000352      0.007210
      5.04148      1.78506      8.30766        -0.013681      0.020309     -0.010486
      5.22542     12.95874      1.42014        -0.006270     -0.004294      0.011303
      3.22619      9.34203      8.30286         0.004566     -0.008528     -0.002369
      3.82932      5.38977      1.16451        -0.007708     -0.010247      0.013065
      1.84561      1.74296      8.05358         0.009735     -0.025734     -0.012246
      2.03033     12.89123      1.14983         0.013635      0.010630     -0.007804
      0.02973      9.29100      8.04383        -0.014000     -0.018665     -0.001157
     11.15630      5.38513      1.16885         0.009245     -0.012165     -0.001539
      9.19248      1.73915      8.06521         0.006752     -0.006656      0.009647
      9.34777     12.90727      1.15496        -0.012593      0.015557     -0.000654
      7.36408      9.23801      8.06130         0.003997     -0.009141      0.007035
     -0.28716     -1.50382      5.71147        -0.020964      0.050078      0.019552
     -2.28013     -5.16776     12.57110        -0.029769      0.004155      0.000120
     -2.09232      6.01439      5.70840         0.008266      0.016897     -0.010538
     -4.08112      2.33716     12.58416        -0.011606      0.028680     -0.010634
      7.11173     -1.51246      5.72429         0.001052      0.003019     -0.007785
      5.04659     -5.18003     12.59638         0.006166      0.015407      0.014063
      5.22826      5.99748      5.72019         0.009397     -0.000950     -0.003579
      3.24653      2.35099     12.58321        -0.000924     -0.026839      0.019343
      3.77244      2.41178      1.04599        -0.035065      0.012617      0.004947
      1.76212     -1.26448      8.01508        -0.022441     -0.005626     -0.013853
      1.97373      9.92122      1.05713        -0.031713      0.016492      0.022158
     -0.01044      6.29835      7.94211        -0.011920      0.021627     -0.004411
     11.10651      2.40032      1.06780         0.020268      0.006482     -0.010533
      9.19045     -1.24546      7.96160         0.009546      0.010852     -0.008737
      9.30023      9.92313      1.06069        -0.000245      0.010027     -0.014283
      7.31991      6.25911      7.94635        -0.005291      0.019622      0.013633
     -0.23749      1.48181      5.81948        -0.005906     -0.033742     -0.017937
     -2.22361     -2.18593     12.68579        -0.019634     -0.015295      0.016540
     -2.05120      8.99727      5.81347        -0.000581     -0.019439      0.009459
     -4.02831      5.31281     12.68230        -0.021025     -0.017956      0.004046
      7.09910      1.46226      5.82811         0.000076      0.007007      0.014996
      5.09613     -2.19454     12.70017        -0.003031     -0.018225      0.019359
      5.27745      8.98324      5.82164         0.028165      0.017061     -0.015142
      3.29190      5.33247     12.68095         0.002187      0.030508     -0.001677
      3.63613     -0.20892      2.67546        -0.023132     -0.014133     -0.006768
      1.61399     -3.86817      9.64022        -0.012948      0.005196     -0.010143
      1.83838      7.31498      2.72773         0.016271     -0.029610     -0.030198
     -0.13777      3.68219      9.60564        -0.010283     -0.011457     -0.033613
     10.96277     -0.21210      2.72641         0.001821      0.009474      0.007712
      8.99141     -3.85800      9.61583         0.018026     -0.008994      0.026798
      9.16264      7.31239      2.72838        -0.002577     -0.029586      0.010180
      7.18112      3.64665      9.61576         0.005324     -0.000090     -0.019293
     -0.09875      4.09052      4.14968        -0.018789     -0.012033     -0.005170
     -2.08227      0.42685     11.02487        -0.010089      0.000801     -0.018554
     -1.95190     11.59571      4.12060        -0.034721      0.002309     -0.048600
     -3.88718      7.92778     11.02789        -0.032688      0.003108      0.003629
      7.22281      4.07725      4.15918         0.002354      0.004696     -0.000711
      5.23802      0.41630     11.03579        -0.003600      0.022325     -0.023881
      5.46709     11.58621      4.14313         0.021035      0.002302     -0.003693
      3.43581      7.94525     11.02086         0.021682      0.009822      0.023181
     -1.80099     -1.95210      5.84648        -0.000097     -0.003429      0.000175
     -3.80126     -5.61192     12.70370         0.019873      0.001208      0.002652
     -3.61407      5.57265      5.83746        -0.011139      0.005871      0.005655
     -5.60351      1.89975     12.71634        -0.008850     -0.006747      0.009729
      5.60691     -1.97760      5.90681         0.048650      0.012669      0.013888
      3.52879     -5.63533     12.73171        -0.002184      0.000659     -0.004798
      3.70461      5.56250      5.85111        -0.008316     -0.002808     -0.002925
      1.72190      1.91742     12.71347         0.021962      0.011024      0.013013
      5.35237      5.82927      1.03996         0.005940     -0.004148     -0.002341
      3.37379      2.16071      7.92002         0.004705     -0.019580      0.012611
      3.55582     13.32014      1.03351         0.002195      0.002915     -0.004536
      1.55603      9.72381      7.92454         0.008371     -0.004528      0.005857
     12.67920      5.82630      1.03772        -0.017867      0.001217      0.001783
     10.70572      2.20556      7.92517         0.018168     -0.008780     -0.000653
     10.86715     13.35053      1.00939         0.026024      0.005165      0.001136
      8.88659      9.67030      7.91870        -0.008480     -0.005944     -0.001645
      3.87895      1.35167      2.25955        -0.002953     -0.011587      0.004854
      1.79241     -2.28258      9.26926         0.002468     -0.004939     -0.017659
      2.10300      8.86922      2.28064         0.003852     -0.002724      0.001454
      0.11730      5.24303      9.16720        -0.005990      0.000690     -0.007022
     11.22257      1.34879      2.29496         0.003408      0.003708     -0.010131
      9.29337     -2.30505      9.18228        -0.007289     -0.000056     -0.008589
      9.41701      8.86971      2.28538         0.009875      0.014162     -0.001781
      7.45004      5.20020      9.16438        -0.005203     -0.006382     -0.004965
     -0.36104      2.53376      4.59424         0.005624     -0.002417      0.015616
     -2.33759     -1.13247     11.46154         0.005018      0.000029     -0.001823
     -2.19678     10.04561      4.58545        -0.026790     -0.031215     -0.000096
     -4.16355      6.37327     11.46663         0.010861     -0.010624      0.011230
      6.97286      2.52084      4.60821         0.002828     -0.002004      0.011239
      4.97377     -1.13844     11.47909        -0.009039     -0.020393     -0.000012
      5.18011     10.03471      4.59145         0.001169     -0.011221      0.023565
      3.17266      6.38454     11.45337         0.001735     -0.017187      0.009130
      5.02888      2.31851      0.09626         0.018197     -0.010323     -0.018070
      3.07468     -1.43525      7.14791         0.010564     -0.004874      0.031380
      3.21881      9.85765      0.08647         0.036307     -0.014713     -0.009269
      1.23638      6.22104      6.97332         0.022005     -0.017956     -0.014407
     12.35699      2.31679      0.10197        -0.010104     -0.003992      0.012784
     10.43327     -1.33261      6.99014        -0.015706     -0.001523      0.017887
     10.54973      9.83947      0.09678         0.018812     -0.009944     -0.000164
      8.56439      6.19561      6.97373         0.011873     -0.009164     -0.009801
     -1.48547      1.55669      6.78555        -0.001589      0.010367      0.008744
     -3.46865     -2.10414     13.65794        -0.019064      0.011551      0.009753
     -3.29457      9.05966      6.78783        -0.001734      0.017046     -0.001008
     -5.27614      5.38185     13.65105         0.018772      0.021224      0.003307
      5.84297      1.52272      6.78702        -0.003004      0.007835      0.014799
      3.85270     -2.11634     13.67324        -0.011854      0.019397      0.006835
      4.02154      9.07452      6.77759        -0.038136      0.012559      0.016392
      2.04272      5.41092     13.64739         0.016292     -0.003908     -0.008917
      4.85031     -1.08275      2.05846         0.006273     -0.013980      0.001030
      2.84158     -4.70305      8.97515         0.002391     -0.000133     -0.014010
      3.04879      6.42823      2.10335        -0.003741     -0.003927     -0.021471
      1.07965      2.80196      8.98367         0.005308     -0.009113     -0.004430
     12.17719     -1.08921      2.09926        -0.004025      0.001675      0.002572
     10.19739     -4.76183      9.01070         0.009280     -0.002576     -0.008898
     10.37503      6.42755      2.10463         0.006778      0.007655     -0.009900
      8.39935      2.75628      9.01495        -0.014232      0.016088      0.004113
     -1.31179      4.97643      4.76819         0.009789      0.000889     -0.001817
     -3.30407      1.29471     11.64887        -0.002541     -0.000639      0.017538
      0.46746     -2.53632      4.74945         0.012796     -0.012355     -0.007397
     -5.09589      8.82591     11.64106         0.019048     -0.017951     -0.011798
      6.00506      4.95618      4.78021         0.003651      0.001443      0.005868
      4.02516      1.30401     11.65176        -0.021873      0.021004      0.016042
      4.28220     12.49975      4.76516        -0.020409     -0.006995      0.019797
      2.22655      8.82294     11.65443        -0.010632      0.006513     -0.000024
      3.76621     -0.22962      4.26804         0.027839     -0.014867      0.000879
      1.73183     -3.95048     11.22406        -0.001139      0.010243      0.000903
      1.93318      7.26385      4.31869         0.003782      0.008632     -0.004050
     -0.05084      3.62100     11.19695         0.014971      0.015655     -0.005121
     11.05186     -0.27223      4.31813         0.002898     -0.002899     -0.003872
      9.06039     -3.91202     11.20877        -0.004745      0.009586     -0.015790
      9.25716      7.26237      4.32047        -0.003037      0.003009     -0.011453
      7.25941      3.60267     11.20781         0.000462     -0.004558      0.004720
     -0.18628      4.13777      2.55715         0.005087     -0.005431      0.021056
     -2.16894      0.48974      9.43353         0.008146     -0.003573      0.022063
     -2.04510     11.63713      2.53135         0.002366     -0.033062      0.012907
     -3.97399      7.97312      9.43543         0.001274     -0.008526      0.018039
      7.12548      4.12782      2.56787        -0.004041      0.003554     -0.012751
      5.15293      0.47052      9.44403         0.003935     -0.020274      0.012775
      5.36589     11.63717      2.55124         0.007138      0.000984      0.000574
      3.34112      8.01536      9.43049        -0.001262      0.006198      0.000354
      3.67983      3.87811      1.72640         0.001398      0.034872     -0.016788
      1.67262      0.23557      8.62292         0.012445     -0.006080     -0.029614
      1.86742     11.39034      1.73384         0.003248      0.017290     -0.007170
     -0.12039      7.77562      8.60202         0.001338     -0.010877     -0.005933
     11.00963      3.87421      1.73453         0.005351      0.010947     -0.004491
      9.08946      0.22563      8.63128        -0.008781      0.010513     -0.007080
      9.20262     11.39834      1.72155         0.003642      0.002895      0.004946
      7.21415      7.72688      8.62482         0.001326      0.007224     -0.013339
     -0.13761      0.00801      5.15223         0.015072      0.008686      0.011816
     -2.13332     -3.65606     12.00983         0.003360      0.007670     -0.003235
     -1.94088      7.52562      5.14404        -0.002807     -0.010178      0.012241
     -3.92788      3.84306     12.00881        -0.017370      0.012075      0.018028
      7.22676     -0.00251      5.15089        -0.010438      0.014170      0.006613
      5.18628     -3.66848     12.03475         0.003937     -0.005114     -0.004025
      5.37583      7.50844      5.15888         0.004949     -0.006195      0.002014
      3.39870      3.85988     12.01549        -0.008556     -0.022179     -0.007665
      1.30749      4.54986      4.73060         0.011873      0.013556      0.006287
     -0.68075      0.89857     11.60564         0.024185     -0.000254      0.005977
     -0.53531     12.05297      4.68270        -0.006794      0.057024      0.031989
     -2.47890      8.37278     11.61577        -0.000898     -0.005588     -0.006344
      8.63037      4.54550      4.72893         0.007622     -0.001374      0.004016
      6.64404      0.87897     11.61369         0.008638     -0.013274     -0.001903
      6.88082     12.03254      4.71976        -0.022047      0.003048      0.000037
      4.84355      8.40151     11.60296        -0.025445     -0.015828     -0.019950
      2.22568     -0.68662      2.12654        -0.004421      0.021579     -0.004187
      0.21582     -4.34731      9.05787         0.019069      0.006549     -0.000373
      0.43044      6.85446      2.15064        -0.002809     -0.001367      0.001979
     -1.54176      3.21559      9.02544         0.017939      0.011867      0.021018
      9.55718     -0.67444      2.14501        -0.010470     -0.010285     -0.007634
      7.58543     -4.30238      9.02258        -0.031665     -0.007796     -0.022884
      7.75405      6.84692      2.15802        -0.012523     -0.016639     -0.011950
      5.77744      3.18562      9.02936         0.013002      0.003655     -0.000042
      1.16241      1.77610      6.58103         0.001286     -0.007945      0.011792
     -0.82554     -1.89099     13.45077         0.030199      0.007816      0.018429
     -0.65344      9.31575      6.56901         0.013273      0.000809      0.020133
     -2.62428      5.60686     13.43726        -0.007156     -0.017450     -0.020088
      8.49031      1.76584      6.60241         0.005870      0.001884      0.004481
      6.49747     -1.89645     13.45822         0.007058      0.005670     -0.000190
      6.66984      9.27431      6.59585        -0.002519      0.002760     -0.008620
      4.68502      5.63504     13.44726         0.006094      0.005779     -0.005110
      2.37439      2.11839      0.28292         0.020152     -0.001797      0.018470
      0.40630     -1.54505      7.17621         0.008976     -0.001023      0.009061
      0.57442      9.62111      0.29725         0.007455     -0.012894     -0.008530
     -1.40590      5.98739      7.17813         0.010794     -0.004403      0.019719
      9.70998      2.09912      0.30523        -0.015852     -0.000618     -0.003544
      7.80819     -1.53284      7.18471        -0.026811     -0.006313      0.011014
      7.90250      9.62719      0.29637        -0.027381     -0.003293     -0.019643
      5.91934      5.96250      7.18779        -0.011105     -0.003167     -0.006490
      3.84545     -1.56448      5.48925         0.003799      0.019464     -0.022973
 -----------------------------------------------------------------------------------
    total drift:                                0.026583      0.052607      0.032005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84202622 eV

  energy  without entropy=    -2156.84202622  energy(sigma->0) =    -2156.84202622

 d Force = 0.8309629E-03[-0.404E-04, 0.170E-02]  d Energy = 0.8482714E-03-0.173E-04
 d Force = 0.3624486E+01[ 0.362E+01, 0.363E+01]  d Ewald  = 0.3624480E+01 0.576E-05


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


    POTLOK:  cpu time      3.8929: real time      3.9113


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




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


    WAVPRE:  cpu time      0.1838: real time      0.1884
    FEWALD:  cpu time      0.2578: real time      0.2590
    ORTHCH:  cpu time      1.0122: real time      1.0181
    POTLOK:  cpu time      1.5682: real time      1.5827
    EDDIAG:  cpu time     81.4157: real time     81.8561
    CHARGE:  cpu time      0.2228: real time      0.2237
 writing wavefunctions
     LOOP+:  cpu time   4452.3223: real time   4482.1865


--------------------------------------- Ionic step       16  -------------------------------------------




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


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      1.5206: real time      1.5274
    TRIAL :  cpu time     83.9396: real time     84.3676
    CORREC:  cpu time     83.5590: real time     83.9905
    CHARGE:  cpu time      0.2252: real time      0.2262
    --------------------------------------------
      LOOP:  cpu time    169.3175: real time    170.1855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1228503E+00  (-0.1020770E+00)
 number of electron    1125.0000051 magnetization       2.9999999
 augmentation part      144.4756739 magnetization       2.2117734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42079.62412539
  -Hartree energ DENC   =    -27390.54134566
  -exchange      EXHF   =      4799.08852554
  -V(xc)+E(xc)   XCENC  =      1949.67139956
  PAW double counting   =    316873.79374911  -316043.21965331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11006.27161506
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.71917506 eV

  energy without entropy =    -2156.71917506  energy(sigma->0) =    -2156.71917506
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0570: real time      0.0573
    SETDIJ:  cpu time      1.5218: real time      1.5274
    TRIAL :  cpu time     83.6037: real time     84.0088
    CORREC:  cpu time     83.8320: real time     84.2533
    CHARGE:  cpu time      0.2251: real time      0.2262
    --------------------------------------------
      LOOP:  cpu time    169.2512: real time    170.0863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1020771E+00  (-0.1889459E-01)
 number of electron    1125.0000051 magnetization       2.9999999
 augmentation part      144.4760779 magnetization       2.2114296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42079.62412539
  -Hartree energ DENC   =    -27392.72981687
  -exchange      EXHF   =      4799.10755371
  -V(xc)+E(xc)   XCENC  =      1949.68345826
  PAW double counting   =    316898.73813371  -316068.14824559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.23210019
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82125220 eV

  energy without entropy =    -2156.82125220  energy(sigma->0) =    -2156.82125220
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0573
    SETDIJ:  cpu time      1.5205: real time      1.5269
    TRIAL :  cpu time     83.5720: real time     84.0804
    CORREC:  cpu time     83.4660: real time     83.9592
    CHARGE:  cpu time      0.2258: real time      0.2270
    --------------------------------------------
      LOOP:  cpu time    168.8424: real time    169.8679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1889449E-01  (-0.2488143E-02)
 number of electron    1125.0000051 magnetization       2.9999999
 augmentation part      144.4762772 magnetization       2.2112995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42079.62412539
  -Hartree energ DENC   =    -27392.10765706
  -exchange      EXHF   =      4799.09197562
  -V(xc)+E(xc)   XCENC  =      1949.67295210
  PAW double counting   =    316912.73208380  -316082.15123195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.83803398
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84014669 eV

  energy without entropy =    -2156.84014669  energy(sigma->0) =    -2156.84014669
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0571
    SETDIJ:  cpu time      1.5205: real time      1.5264
    TRIAL :  cpu time     83.5070: real time     84.0321
    CORREC:  cpu time     83.4331: real time     83.9373
    CHARGE:  cpu time      0.2199: real time      0.2208
    --------------------------------------------
      LOOP:  cpu time    168.7383: real time    169.7931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2488145E-02  (-0.4638695E-03)
 number of electron    1125.0000051 magnetization       2.9999999
 augmentation part      144.4766377 magnetization       2.2114383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42079.62412539
  -Hartree energ DENC   =    -27392.03737383
  -exchange      EXHF   =      4799.10292471
  -V(xc)+E(xc)   XCENC  =      1949.67704133
  PAW double counting   =    316912.03009969  -316081.44101832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.93407320
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84263484 eV

  energy without entropy =    -2156.84263484  energy(sigma->0) =    -2156.84263484
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0566
    SETDIJ:  cpu time      1.5226: real time      1.5284
    TRIAL :  cpu time     84.0425: real time     84.4496
    CORREC:  cpu time     83.6741: real time     84.0763
    CHARGE:  cpu time      0.2268: real time      0.2278
    --------------------------------------------
      LOOP:  cpu time    169.5339: real time    170.3529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4638696E-03  (-0.1177240E-03)
 number of electron    1125.0000051 magnetization       2.9999999
 augmentation part      144.4764982 magnetization       2.2114404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42079.62412539
  -Hartree energ DENC   =    -27392.10669841
  -exchange      EXHF   =      4799.10959702
  -V(xc)+E(xc)   XCENC  =      1949.67983752
  PAW double counting   =    316909.83578037  -316079.25137621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.87000377
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84309871 eV

  energy without entropy =    -2156.84309871  energy(sigma->0) =    -2156.84309871
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0561
    SETDIJ:  cpu time      1.5211: real time      1.5268
    TRIAL :  cpu time     83.5683: real time     83.9840
    CORREC:  cpu time     83.5244: real time     83.9432
    CHARGE:  cpu time      0.2259: real time      0.2269
    --------------------------------------------
      LOOP:  cpu time    168.8968: real time    169.7405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177237E-03  (-0.4151108E-04)
 number of electron    1125.0000051 magnetization       2.9999999
 augmentation part      144.4764494 magnetization       2.2114234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42079.62412539
  -Hartree energ DENC   =    -27392.08957309
  -exchange      EXHF   =      4799.10845474
  -V(xc)+E(xc)   XCENC  =      1949.67881691
  PAW double counting   =    316908.58585431  -316077.99990600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.88662808
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84321643 eV

  energy without entropy =    -2156.84321643  energy(sigma->0) =    -2156.84321643
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0566
    SETDIJ:  cpu time      1.5216: real time      1.5273
    TRIAL :  cpu time     83.6927: real time     84.1004
    CORREC:  cpu time     83.6535: real time     84.0813
    CHARGE:  cpu time      0.2249: real time      0.2260
    --------------------------------------------
      LOOP:  cpu time    169.1502: real time    169.9952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4151106E-04  (-0.1835223E-04)
 number of electron    1125.0000051 magnetization       2.9999999
 augmentation part      144.4764714 magnetization       2.2114032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42079.62412539
  -Hartree energ DENC   =    -27392.07986806
  -exchange      EXHF   =      4799.10800197
  -V(xc)+E(xc)   XCENC  =      1949.67838352
  PAW double counting   =    316908.50291860  -316077.91743708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.89502166
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84325794 eV

  energy without entropy =    -2156.84325794  energy(sigma->0) =    -2156.84325794
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0573
    SETDIJ:  cpu time      1.5221: real time      1.5278
    TRIAL :  cpu time     83.8720: real time     84.3532
    CORREC:  cpu time     83.3705: real time     83.8490
    CHARGE:  cpu time      0.2246: real time      0.2256
    --------------------------------------------
      LOOP:  cpu time    169.0474: real time    170.0375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1835205E-04  (-0.8565540E-05)
 number of electron    1125.0000051 magnetization       2.9999999
 augmentation part      144.4764857 magnetization       2.2113848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42079.62412539
  -Hartree energ DENC   =    -27392.08210536
  -exchange      EXHF   =      4799.10879740
  -V(xc)+E(xc)   XCENC  =      1949.67866289
  PAW double counting   =    316908.72962664  -316078.14457209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.89345055
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84327630 eV

  energy without entropy =    -2156.84327630  energy(sigma->0) =    -2156.84327630
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0568
    SETDIJ:  cpu time      1.5239: real time      1.5296
    TRIAL :  cpu time     83.5778: real time     84.0506
    CORREC:  cpu time     83.4688: real time     83.8928
    CHARGE:  cpu time      0.2244: real time      0.2255
    --------------------------------------------
      LOOP:  cpu time    168.8631: real time    169.7693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8565709E-05  (-0.4006324E-05)
 number of electron    1125.0000051 magnetization       2.9999999
 augmentation part      144.4765128 magnetization       2.2113783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42079.62412539
  -Hartree energ DENC   =    -27392.07930740
  -exchange      EXHF   =      4799.10909528
  -V(xc)+E(xc)   XCENC  =      1949.67871008
  PAW double counting   =    316908.76028427  -316078.17493447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.89689740
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84328486 eV

  energy without entropy =    -2156.84328486  energy(sigma->0) =    -2156.84328486
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.8997: real time      0.9038
    SETDIJ:  cpu time      1.7757: real time      1.7831
    TRIAL :  cpu time     92.8065: real time     93.2778
    CORREC:  cpu time     83.5105: real time     83.9281
    CHARGE:  cpu time      0.2213: real time      0.2224
    --------------------------------------------
      LOOP:  cpu time    179.2249: real time    180.1289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4006096E-05  (-0.1993736E-05)
 number of electron    1125.0000051 magnetization       2.9999999
 augmentation part      144.4765080 magnetization       2.2113650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42079.62412539
  -Hartree energ DENC   =    -27392.07843345
  -exchange      EXHF   =      4799.10905376
  -V(xc)+E(xc)   XCENC  =      1949.67866434
  PAW double counting   =    316908.61243342  -316078.02752065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.89725106
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84328887 eV

  energy without entropy =    -2156.84328887  energy(sigma->0) =    -2156.84328887
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0569
    SETDIJ:  cpu time      1.5214: real time      1.5276
    TRIAL :  cpu time     83.8565: real time     84.2896
    CORREC:  cpu time     83.6054: real time     84.0134
    CHARGE:  cpu time      0.2231: real time      0.2241
    --------------------------------------------
      LOOP:  cpu time    169.2641: real time    170.1146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1993546E-05  (-0.1340206E-05)
 number of electron    1125.0000051 magnetization       2.9999999
 augmentation part      144.4764981 magnetization       2.2113477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42079.62412539
  -Hartree energ DENC   =    -27392.07881020
  -exchange      EXHF   =      4799.10898628
  -V(xc)+E(xc)   XCENC  =      1949.67863044
  PAW double counting   =    316908.49420839  -316077.90930277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.89676778
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84329086 eV

  energy without entropy =    -2156.84329086  energy(sigma->0) =    -2156.84329086
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0575
    SETDIJ:  cpu time      1.5220: real time      1.5276
    TRIAL :  cpu time     83.7022: real time     84.1107
    CORREC:  cpu time     86.2284: real time     86.6574
    CHARGE:  cpu time      0.2241: real time      0.2252
    --------------------------------------------
      LOOP:  cpu time    171.7456: real time    172.5925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1339977E-05  (-0.1489926E-05)
 number of electron    1125.0000051 magnetization       2.9999999
 augmentation part      144.4765053 magnetization       2.2113271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42079.62412539
  -Hartree energ DENC   =    -27392.07848806
  -exchange      EXHF   =      4799.10888209
  -V(xc)+E(xc)   XCENC  =      1949.67858556
  PAW double counting   =    316908.47863895  -316077.89358746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.89708805
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84329220 eV

  energy without entropy =    -2156.84329220  energy(sigma->0) =    -2156.84329220
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0562
    SETDIJ:  cpu time      1.5210: real time      1.5265
    TRIAL :  cpu time     94.8032: real time     95.2948
    CORREC:  cpu time     83.7447: real time     84.2568
    CHARGE:  cpu time      0.2217: real time      0.2226
    --------------------------------------------
      LOOP:  cpu time    180.3474: real time    181.3697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1489952E-05  (-0.1954288E-05)
 number of electron    1125.0000051 magnetization       2.9999999
 augmentation part      144.4765122 magnetization       2.2112958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42079.62412539
  -Hartree energ DENC   =    -27392.07899728
  -exchange      EXHF   =      4799.10880638
  -V(xc)+E(xc)   XCENC  =      1949.67856854
  PAW double counting   =    316908.49256340  -316077.90762148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.89637803
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84329369 eV

  energy without entropy =    -2156.84329369  energy(sigma->0) =    -2156.84329369
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0588
    SETDIJ:  cpu time      1.5151: real time      1.5288
    TRIAL :  cpu time     83.9235: real time     84.4100
    CORREC:  cpu time     83.8512: real time     84.3181
    CHARGE:  cpu time      0.2236: real time      0.2247
    --------------------------------------------
      LOOP:  cpu time    169.5791: real time    170.5504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1953988E-05  (-0.2308169E-05)
 number of electron    1125.0000051 magnetization       2.9999999
 augmentation part      144.4765043 magnetization       2.2112602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42079.62412539
  -Hartree energ DENC   =    -27392.08037369
  -exchange      EXHF   =      4799.10874670
  -V(xc)+E(xc)   XCENC  =      1949.67856236
  PAW double counting   =    316908.46227008  -316077.87736602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.89489984
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84329565 eV

  energy without entropy =    -2156.84329565  energy(sigma->0) =    -2156.84329565
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      1.5204: real time      1.5261
    TRIAL :  cpu time     83.8502: real time     84.2577
    CORREC:  cpu time     83.7841: real time     84.2021
    CHARGE:  cpu time      0.2250: real time      0.2261
    --------------------------------------------
      LOOP:  cpu time    169.4399: real time    170.2802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2307877E-05  (-0.2226299E-05)
 number of electron    1125.0000051 magnetization       2.9999999
 augmentation part      144.4764958 magnetization       2.2112367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42079.62412539
  -Hartree energ DENC   =    -27392.08086440
  -exchange      EXHF   =      4799.10856724
  -V(xc)+E(xc)   XCENC  =      1949.67849014
  PAW double counting   =    316908.43943626  -316077.85437828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.89431369
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84329795 eV

  energy without entropy =    -2156.84329795  energy(sigma->0) =    -2156.84329795
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0580: real time      0.0584
    SETDIJ:  cpu time      1.5218: real time      1.5274
    TRIAL :  cpu time    101.7125: real time    102.2073
    CORREC:  cpu time     83.7072: real time     84.1235
    CHARGE:  cpu time      0.2270: real time      0.2281
    --------------------------------------------
      LOOP:  cpu time    187.2277: real time    188.1581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2226139E-05  (-0.1606148E-05)
 number of electron    1125.0000051 magnetization       2.9999999
 augmentation part      144.4764911 magnetization       2.2112267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42079.62412539
  -Hartree energ DENC   =    -27392.08127417
  -exchange      EXHF   =      4799.10839542
  -V(xc)+E(xc)   XCENC  =      1949.67841849
  PAW double counting   =    316908.47292614  -316077.88798776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.89354307
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84330018 eV

  energy without entropy =    -2156.84330018  energy(sigma->0) =    -2156.84330018
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0583
    SETDIJ:  cpu time      1.5222: real time      1.5280
    TRIAL :  cpu time     84.0530: real time     84.4683
    CORREC:  cpu time     83.7546: real time     84.1989
    CHARGE:  cpu time      0.2234: real time      0.2246
    --------------------------------------------
      LOOP:  cpu time    169.6120: real time    170.4914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1606354E-05  (-0.1233601E-05)
 number of electron    1125.0000051 magnetization       2.9999999
 augmentation part      144.4764879 magnetization       2.2112217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42079.62412539
  -Hartree energ DENC   =    -27392.08082840
  -exchange      EXHF   =      4799.10833110
  -V(xc)+E(xc)   XCENC  =      1949.67838651
  PAW double counting   =    316908.50681034  -316077.92196305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.89380307
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84330179 eV

  energy without entropy =    -2156.84330179  energy(sigma->0) =    -2156.84330179
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0583
    SETDIJ:  cpu time      1.5135: real time      1.5271
    TRIAL :  cpu time     83.8166: real time     84.2999
    CORREC:  cpu time     83.4976: real time     83.9879
    CHARGE:  cpu time      0.2276: real time      0.2287
    --------------------------------------------
      LOOP:  cpu time    169.1144: real time    170.1219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1233424E-05  (-0.9729561E-06)
 number of electron    1125.0000051 magnetization       2.9999999
 augmentation part      144.4764928 magnetization       2.2112231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42079.62412539
  -Hartree energ DENC   =    -27392.08066344
  -exchange      EXHF   =      4799.10838793
  -V(xc)+E(xc)   XCENC  =      1949.67841037
  PAW double counting   =    316908.49716177  -316077.91227502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.89408941
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84330302 eV

  energy without entropy =    -2156.84330302  energy(sigma->0) =    -2156.84330302
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0584
    SETDIJ:  cpu time      1.5133: real time      1.5269
    TRIAL :  cpu time     84.0578: real time     84.5438
    CORREC:  cpu time     84.3732: real time     84.8287
    EDDIAG:  cpu time     81.7733: real time     82.1775
    CHARGE:  cpu time      0.2530: real time      0.2540
    --------------------------------------------
      LOOP:  cpu time    252.0298: real time    253.4032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9728601E-06  (-0.8145580E-06)
 number of electron    1125.0000051 magnetization       2.9999999
 augmentation part      144.4764992 magnetization       2.2112313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42079.62412539
  -Hartree energ DENC   =    -27392.08027960
  -exchange      EXHF   =      4799.10830287
  -V(xc)+E(xc)   XCENC  =      1949.67841567
  PAW double counting   =    316908.46298800  -316077.87816804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.89440655
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84330399 eV

  energy without entropy =    -2156.84330399  energy(sigma->0) =    -2156.84330399
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8789


 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  -6.4446       2  -6.3525       3  -6.4216       4  -6.3637       5  -6.4140
       6  -6.3801       7  -6.3731       8  -6.3883       9  -6.4196      10  -6.3643
      11  -6.3988      12  -6.3661      13  -6.4135      14  -6.2041      15  -6.4009
      16  -6.4113      17 -69.3426      18 -69.4016      19 -69.3965      20 -69.3642
      21 -69.3968      22 -69.4022      23 -69.3818      24 -69.4143      25 -69.3875
      26 -69.4109      27 -69.3765      28 -69.4021      29 -69.3944      30 -69.4184
      31 -69.4205      32 -84.0339      33 -84.0537      34 -84.0294      35 -84.0440
      36 -84.0344      37 -84.0127      38 -84.0170      39 -84.0100      40 -84.0116
      41 -84.0288      42 -84.0257      43 -84.0136      44 -83.8821      45 -84.0150
      46 -84.0331      47 -84.0238      48 -83.9904      49 -83.9774      50 -84.0205
      51 -84.0270      52 -84.0248      53 -83.9588      54 -84.0118      55 -84.0191
      56 -84.0233      57 -84.0271      58 -84.0367      59 -84.0160      60 -84.0071
      61 -84.0017      62 -84.0246      63 -84.0174      64 -83.6925      65 -83.6379
      66 -83.6835      67 -83.6978      68 -83.6850      69 -83.6736      70 -83.6886
      71 -83.6716      72 -83.6861      73 -83.6655      74 -83.7076      75 -83.6902
      76 -83.6861      77 -83.6674      78 -83.6784      79 -83.6757      80 -64.7118
      81 -64.7577      82 -64.7560      83 -64.7527      84 -64.6525      85 -64.7616
      86 -64.7692      87 -64.7545      88 -64.7624      89 -64.7608      90 -64.7640
      91 -64.7455      92 -64.7653      93 -64.7479      94 -64.7599      95 -64.7439
      96 -65.5776      97 -65.5402      98 -65.5721      99 -65.5805     100 -65.5717
     101 -65.5662     102 -65.5730     103 -65.5708     104 -65.5735     105 -65.5650
     106 -65.6210     107 -65.5676     108 -65.5715     109 -65.5510     110 -65.5775
     111 -65.5750     112 -64.6371     113 -64.7097     114 -64.6473     115 -64.6365
     116 -64.6543     117 -64.6237     118 -64.6335     119 -64.6513     120 -64.6434
     121 -64.6500     122 -64.6521     123 -64.6520     124 -64.6379     125 -64.6248
     126 -64.6443     127 -64.6462     128 -65.4812     129 -65.4347     130 -65.4484
     131 -65.4646     132 -65.4444     133 -65.4339     134 -65.4524     135 -65.4341
     136 -65.4437     137 -65.4380     138 -65.4842     139 -65.4544     140 -65.4571
     141 -65.4391     142 -65.4186     143 -65.4340     144 -64.7111     145 -64.3762
     146 -64.4213     147 -64.4305     148 -64.4246     149 -64.4069     150 -64.4240
     151 -64.4063     152 -64.4233     153 -64.4098     154 -64.4613     155 -64.4233
     156 -64.4200     157 -64.4024     158 -64.4337     159 -64.4118     160 -65.4521
     161 -65.4743     162 -65.4499     163 -65.4258     164 -65.4413     165 -65.4316
     166 -65.4318     167 -65.4359     168 -65.4553     169 -65.4401     170 -65.4404
     171 -65.4284     172 -65.4081     173 -65.4173     174 -65.4464     175 -65.4416
     176 -64.3997     177 -64.3832     178 -64.7051     179 -64.4056     180 -64.4004
     181 -64.3838     182 -64.4067     183 -64.3929     184 -64.4599     185 -64.3781
     186 -64.3989     187 -64.3936     188 -64.4003     189 -64.3854     190 -64.3930
     191 -64.3863     192 -65.5386     193 -65.5321     194 -65.5180     195 -65.5270
     196 -65.5230     197 -65.5104     198 -65.5237     199 -65.5165     200 -65.5306
     201 -65.5598     202 -65.5259     203 -65.5137     204 -65.5200     205 -65.4518
     206 -65.5184     207 -65.5275     208 -41.6826



 E-fermi :  -0.8804     XC(G=0):  -6.7124     alpha+bet : -9.1957

 Fermi energy:        -1.5368257444

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7883      1.00000
      2     -23.7618      1.00000
      3     -23.7508      1.00000
      4     -23.7500      1.00000
      5     -23.6365      1.00000
      6     -23.6241      1.00000
      7     -23.6141      1.00000
      8     -23.6095      1.00000
      9     -23.3722      1.00000
     10     -23.3421      1.00000
     11     -23.3351      1.00000
     12     -23.3168      1.00000
     13     -23.3036      1.00000
     14     -23.2848      1.00000
     15     -23.2707      1.00000
     16     -23.2528      1.00000
     17     -23.0707      1.00000
     18     -23.0455      1.00000
     19     -23.0323      1.00000
     20     -23.0187      1.00000
     21     -23.0154      1.00000
     22     -23.0115      1.00000
     23     -22.9984      1.00000
     24     -22.9936      1.00000
     25     -22.9912      1.00000
     26     -22.9770      1.00000
     27     -22.9622      1.00000
     28     -22.9566      1.00000
     29     -22.6261      1.00000
     30     -22.5918      1.00000
     31     -22.5753      1.00000
     32     -22.5544      1.00000
     33     -22.4564      1.00000
     34     -22.3874      1.00000
     35     -22.3699      1.00000
     36     -22.3578      1.00000
     37     -22.3494      1.00000
     38     -22.3285      1.00000
     39     -22.3154      1.00000
     40     -22.3098      1.00000
     41     -22.2982      1.00000
     42     -22.2972      1.00000
     43     -22.2791      1.00000
     44     -22.2681      1.00000
     45     -21.8507      1.00000
     46     -21.8496      1.00000
     47     -21.8290      1.00000
     48     -21.8266      1.00000
     49     -21.8261      1.00000
     50     -21.8223      1.00000
     51     -21.8208      1.00000
     52     -21.8165      1.00000
     53     -21.8137      1.00000
     54     -21.8122      1.00000
     55     -21.8114      1.00000
     56     -21.8086      1.00000
     57     -21.8044      1.00000
     58     -21.7994      1.00000
     59     -21.7978      1.00000
     60     -21.7954      1.00000
     61     -21.7936      1.00000
     62     -21.7920      1.00000
     63     -21.7826      1.00000
     64     -21.7804      1.00000
     65     -21.7381      1.00000
     66     -21.5461      1.00000
     67     -21.5042      1.00000
     68     -21.4893      1.00000
     69     -21.4860      1.00000
     70     -21.4678      1.00000
     71     -21.4131      1.00000
     72     -21.4028      1.00000
     73     -21.3909      1.00000
     74     -21.3716      1.00000
     75     -21.3707      1.00000
     76     -21.3594      1.00000
     77     -21.3555      1.00000
     78     -21.3513      1.00000
     79     -21.3463      1.00000
     80     -21.2642      1.00000
     81     -21.2344      1.00000
     82     -21.1785      1.00000
     83     -21.1385      1.00000
     84     -21.1205      1.00000
     85     -21.1009      1.00000
     86     -21.0955      1.00000
     87     -21.0793      1.00000
     88     -21.0613      1.00000
     89     -21.0586      1.00000
     90     -21.0426      1.00000
     91     -21.0345      1.00000
     92     -21.0190      1.00000
     93     -21.0052      1.00000
     94     -20.9952      1.00000
     95     -20.9894      1.00000
     96     -20.9867      1.00000
     97     -20.9812      1.00000
     98     -20.9761      1.00000
     99     -20.9616      1.00000
    100     -20.9513      1.00000
    101     -20.9493      1.00000
    102     -20.9438      1.00000
    103     -20.9386      1.00000
    104     -20.9354      1.00000
    105     -20.9294      1.00000
    106     -20.9270      1.00000
    107     -20.9207      1.00000
    108     -20.9204      1.00000
    109     -20.8998      1.00000
    110     -20.8951      1.00000
    111     -20.8836      1.00000
    112     -20.8612      1.00000
    113     -20.7719      1.00000
    114     -20.7457      1.00000
    115     -20.7408      1.00000
    116     -20.7338      1.00000
    117     -20.7265      1.00000
    118     -20.7200      1.00000
    119     -20.7153      1.00000
    120     -20.7110      1.00000
    121     -20.6380      1.00000
    122     -20.5560      1.00000
    123     -20.5518      1.00000
    124     -20.5506      1.00000
    125     -20.5487      1.00000
    126     -20.5453      1.00000
    127     -20.5396      1.00000
    128     -20.5359      1.00000
    129     -13.7325      1.00000
    130     -13.7092      1.00000
    131     -13.7072      1.00000
    132     -13.7058      1.00000
    133     -13.7051      1.00000
    134     -13.7002      1.00000
    135     -13.6969      1.00000
    136     -13.6909      1.00000
    137     -13.6893      1.00000
    138     -13.6868      1.00000
    139     -13.6838      1.00000
    140     -13.6792      1.00000
    141     -13.6782      1.00000
    142     -13.6774      1.00000
    143     -13.6738      1.00000
    144     -13.6733      1.00000
    145     -13.6687      1.00000
    146     -13.6660      1.00000
    147     -13.6651      1.00000
    148     -13.6610      1.00000
    149     -13.6602      1.00000
    150     -13.6580      1.00000
    151     -13.6524      1.00000
    152     -13.6514      1.00000
    153     -13.6449      1.00000
    154     -13.6444      1.00000
    155     -13.6432      1.00000
    156     -13.6404      1.00000
    157     -13.6369      1.00000
    158     -13.6351      1.00000
    159     -13.6329      1.00000
    160     -13.6316      1.00000
    161     -13.6280      1.00000
    162     -13.6274      1.00000
    163     -13.6268      1.00000
    164     -13.6209      1.00000
    165     -13.6184      1.00000
    166     -13.6167      1.00000
    167     -13.6043      1.00000
    168     -13.5966      1.00000
    169     -13.5920      1.00000
    170     -13.5866      1.00000
    171     -13.5829      1.00000
    172     -13.5800      1.00000
    173     -13.5744      1.00000
    174     -13.5031      1.00000
    175     -13.4807      1.00000
    176     -13.4338      1.00000
    177     -11.7975      1.00000
    178     -11.6829      1.00000
    179     -11.6171      1.00000
    180     -11.5807      1.00000
    181     -11.1969      1.00000
    182     -11.1920      1.00000
    183     -11.0739      1.00000
    184     -11.0645      1.00000
    185     -11.0224      1.00000
    186     -10.9462      1.00000
    187     -10.9409      1.00000
    188     -10.8979      1.00000
    189     -10.8940      1.00000
    190     -10.8317      1.00000
    191     -10.7952      1.00000
    192     -10.7372      1.00000
    193     -10.3974      1.00000
    194     -10.3640      1.00000
    195     -10.3141      1.00000
    196     -10.3013      1.00000
    197     -10.2626      1.00000
    198     -10.2239      1.00000
    199     -10.1797      1.00000
    200     -10.1500      1.00000
    201     -10.0732      1.00000
    202     -10.0490      1.00000
    203     -10.0194      1.00000
    204     -10.0097      1.00000
    205      -9.4641      1.00000
    206      -9.2819      1.00000
    207      -9.1623      1.00000
    208      -9.1455      1.00000
    209      -9.1276      1.00000
    210      -9.1112      1.00000
    211      -9.0926      1.00000
    212      -9.0823      1.00000
    213      -9.0715      1.00000
    214      -9.0289      1.00000
    215      -9.0074      1.00000
    216      -8.9007      1.00000
    217      -8.8646      1.00000
    218      -8.7157      1.00000
    219      -8.6583      1.00000
    220      -8.6299      1.00000
    221      -8.5015      1.00000
    222      -8.4131      1.00000
    223      -8.3073      1.00000
    224      -8.2607      1.00000
    225      -8.2380      1.00000
    226      -8.2304      1.00000
    227      -8.2146      1.00000
    228      -8.2129      1.00000
    229      -8.1949      1.00000
    230      -8.1926      1.00000
    231      -8.1820      1.00000
    232      -8.1515      1.00000
    233      -8.1262      1.00000
    234      -8.1026      1.00000
    235      -8.0874      1.00000
    236      -8.0734      1.00000
    237      -8.0511      1.00000
    238      -8.0326      1.00000
    239      -8.0271      1.00000
    240      -8.0062      1.00000
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    243      -7.9448      1.00000
    244      -7.9103      1.00000
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    246      -7.8398      1.00000
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    255      -7.6545      1.00000
    256      -7.6327      1.00000
    257      -7.5833      1.00000
    258      -7.3054      1.00000
    259      -7.1243      1.00000
    260      -7.0400      1.00000
    261      -7.0298      1.00000
    262      -7.0229      1.00000
    263      -7.0087      1.00000
    264      -7.0050      1.00000
    265      -6.9902      1.00000
    266      -6.9796      1.00000
    267      -6.9713      1.00000
    268      -6.9693      1.00000
    269      -6.9503      1.00000
    270      -6.8871      1.00000
    271      -6.8803      1.00000
    272      -6.8392      1.00000
    273      -6.8329      1.00000
    274      -6.8280      1.00000
    275      -6.8178      1.00000
    276      -6.8141      1.00000
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    296      -6.4209      1.00000
    297      -6.3988      1.00000
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    300      -6.3465      1.00000
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    556      -2.0916      1.00000
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    559      -2.0515      1.00000
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    728      11.4034      0.00000
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    730      11.4328      0.00000
    731      11.4780      0.00000
    732      11.4857      0.00000
    733      11.5001      0.00000
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    736      11.5568      0.00000
    737      11.5707      0.00000
    738      11.5772      0.00000
    739      11.5958      0.00000
    740      11.6065      0.00000
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    746      11.6917      0.00000
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    765      11.9472      0.00000
    766      11.9685      0.00000
    767      11.9959      0.00000
    768      12.0105      0.00000
 Fermi energy:        -0.8803969094

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7875      1.00000
      2     -23.7610      1.00000
      3     -23.7503      1.00000
      4     -23.7487      1.00000
      5     -23.6364      1.00000
      6     -23.6227      1.00000
      7     -23.6140      1.00000
      8     -23.6077      1.00000
      9     -23.3708      1.00000
     10     -23.3411      1.00000
     11     -23.3339      1.00000
     12     -23.3161      1.00000
     13     -23.3023      1.00000
     14     -23.2836      1.00000
     15     -23.2694      1.00000
     16     -23.2518      1.00000
     17     -23.0688      1.00000
     18     -23.0449      1.00000
     19     -23.0302      1.00000
     20     -23.0185      1.00000
     21     -23.0149      1.00000
     22     -23.0110      1.00000
     23     -22.9980      1.00000
     24     -22.9924      1.00000
     25     -22.9905      1.00000
     26     -22.9747      1.00000
     27     -22.9619      1.00000
     28     -22.9537      1.00000
     29     -22.6241      1.00000
     30     -22.5908      1.00000
     31     -22.5732      1.00000
     32     -22.5539      1.00000
     33     -22.4550      1.00000
     34     -22.3864      1.00000
     35     -22.3685      1.00000
     36     -22.3573      1.00000
     37     -22.3476      1.00000
     38     -22.3274      1.00000
     39     -22.3142      1.00000
     40     -22.3084      1.00000
     41     -22.2974      1.00000
     42     -22.2961      1.00000
     43     -22.2779      1.00000
     44     -22.2664      1.00000
     45     -21.8511      1.00000
     46     -21.8491      1.00000
     47     -21.8298      1.00000
     48     -21.8269      1.00000
     49     -21.8260      1.00000
     50     -21.8220      1.00000
     51     -21.8203      1.00000
     52     -21.8164      1.00000
     53     -21.8136      1.00000
     54     -21.8122      1.00000
     55     -21.8113      1.00000
     56     -21.8085      1.00000
     57     -21.8044      1.00000
     58     -21.7992      1.00000
     59     -21.7976      1.00000
     60     -21.7952      1.00000
     61     -21.7935      1.00000
     62     -21.7908      1.00000
     63     -21.7820      1.00000
     64     -21.7795      1.00000
     65     -21.7352      1.00000
     66     -21.5441      1.00000
     67     -21.5032      1.00000
     68     -21.4881      1.00000
     69     -21.4839      1.00000
     70     -21.4663      1.00000
     71     -21.4124      1.00000
     72     -21.4022      1.00000
     73     -21.3903      1.00000
     74     -21.3714      1.00000
     75     -21.3701      1.00000
     76     -21.3593      1.00000
     77     -21.3553      1.00000
     78     -21.3510      1.00000
     79     -21.3462      1.00000
     80     -21.2576      1.00000
     81     -21.2200      1.00000
     82     -21.1543      1.00000
     83     -21.1351      1.00000
     84     -21.1179      1.00000
     85     -21.0928      1.00000
     86     -21.0807      1.00000
     87     -21.0697      1.00000
     88     -21.0540      1.00000
     89     -21.0489      1.00000
     90     -21.0349      1.00000
     91     -21.0142      1.00000
     92     -21.0077      1.00000
     93     -21.0004      1.00000
     94     -20.9924      1.00000
     95     -20.9842      1.00000
     96     -20.9821      1.00000
     97     -20.9784      1.00000
     98     -20.9672      1.00000
     99     -20.9590      1.00000
    100     -20.9493      1.00000
    101     -20.9481      1.00000
    102     -20.9401      1.00000
    103     -20.9369      1.00000
    104     -20.9294      1.00000
    105     -20.9273      1.00000
    106     -20.9218      1.00000
    107     -20.9119      1.00000
    108     -20.8964      1.00000
    109     -20.8892      1.00000
    110     -20.8846      1.00000
    111     -20.8820      1.00000
    112     -20.7487      1.00000
    113     -20.7413      1.00000
    114     -20.7348      1.00000
    115     -20.7271      1.00000
    116     -20.7225      1.00000
    117     -20.7200      1.00000
    118     -20.7152      1.00000
    119     -20.7117      1.00000
    120     -20.6856      1.00000
    121     -20.5828      1.00000
    122     -20.5560      1.00000
    123     -20.5517      1.00000
    124     -20.5506      1.00000
    125     -20.5487      1.00000
    126     -20.5453      1.00000
    127     -20.5395      1.00000
    128     -20.5359      1.00000
    129     -13.7324      1.00000
    130     -13.7092      1.00000
    131     -13.7072      1.00000
    132     -13.7059      1.00000
    133     -13.7051      1.00000
    134     -13.7002      1.00000
    135     -13.6969      1.00000
    136     -13.6909      1.00000
    137     -13.6894      1.00000
    138     -13.6868      1.00000
    139     -13.6839      1.00000
    140     -13.6792      1.00000
    141     -13.6782      1.00000
    142     -13.6774      1.00000
    143     -13.6738      1.00000
    144     -13.6733      1.00000
    145     -13.6687      1.00000
    146     -13.6661      1.00000
    147     -13.6651      1.00000
    148     -13.6610      1.00000
    149     -13.6599      1.00000
    150     -13.6580      1.00000
    151     -13.6524      1.00000
    152     -13.6514      1.00000
    153     -13.6449      1.00000
    154     -13.6444      1.00000
    155     -13.6432      1.00000
    156     -13.6405      1.00000
    157     -13.6368      1.00000
    158     -13.6351      1.00000
    159     -13.6329      1.00000
    160     -13.6316      1.00000
    161     -13.6280      1.00000
    162     -13.6274      1.00000
    163     -13.6268      1.00000
    164     -13.6209      1.00000
    165     -13.6184      1.00000
    166     -13.6167      1.00000
    167     -13.6043      1.00000
    168     -13.5966      1.00000
    169     -13.5920      1.00000
    170     -13.5866      1.00000
    171     -13.5829      1.00000
    172     -13.5800      1.00000
    173     -13.5744      1.00000
    174     -13.5028      1.00000
    175     -13.4800      1.00000
    176     -13.4332      1.00000
    177     -11.7953      1.00000
    178     -11.6797      1.00000
    179     -11.6128      1.00000
    180     -11.5754      1.00000
    181     -11.1956      1.00000
    182     -11.1879      1.00000
    183     -11.0661      1.00000
    184     -11.0636      1.00000
    185     -11.0191      1.00000
    186     -10.9412      1.00000
    187     -10.9348      1.00000
    188     -10.8949      1.00000
    189     -10.8896      1.00000
    190     -10.8263      1.00000
    191     -10.7900      1.00000
    192     -10.7291      1.00000
    193     -10.3884      1.00000
    194     -10.3574      1.00000
    195     -10.3107      1.00000
    196     -10.2930      1.00000
    197     -10.2601      1.00000
    198     -10.2213      1.00000
    199     -10.1765      1.00000
    200     -10.1435      1.00000
    201     -10.0646      1.00000
    202     -10.0425      1.00000
    203     -10.0118      1.00000
    204     -10.0070      1.00000
    205      -9.4599      1.00000
    206      -9.2736      1.00000
    207      -9.1444      1.00000
    208      -9.1371      1.00000
    209      -9.1200      1.00000
    210      -9.0886      1.00000
    211      -9.0813      1.00000
    212      -9.0801      1.00000
    213      -9.0692      1.00000
    214      -9.0183      1.00000
    215      -9.0026      1.00000
    216      -8.8868      1.00000
    217      -8.8486      1.00000
    218      -8.7018      1.00000
    219      -8.6504      1.00000
    220      -8.6234      1.00000
    221      -8.4785      1.00000
    222      -8.4044      1.00000
    223      -8.3048      1.00000
    224      -8.2581      1.00000
    225      -8.2318      1.00000
    226      -8.2205      1.00000
    227      -8.2131      1.00000
    228      -8.1999      1.00000
    229      -8.1937      1.00000
    230      -8.1823      1.00000
    231      -8.1791      1.00000
    232      -8.1489      1.00000
    233      -8.1020      1.00000
    234      -8.0901      1.00000
    235      -8.0805      1.00000
    236      -8.0675      1.00000
    237      -8.0381      1.00000
    238      -8.0160      1.00000
    239      -7.9960      1.00000
    240      -7.9630      1.00000
    241      -7.9532      1.00000
    242      -7.9492      1.00000
    243      -7.8899      1.00000
    244      -7.8372      1.00000
    245      -7.8317      1.00000
    246      -7.7924      1.00000
    247      -7.7849      1.00000
    248      -7.7690      1.00000
    249      -7.7554      1.00000
    250      -7.6958      1.00000
    251      -7.6787      1.00000
    252      -7.6646      1.00000
    253      -7.6513      1.00000
    254      -7.6345      1.00000
    255      -7.5936      1.00000
    256      -7.2104      1.00000
    257      -7.0411      1.00000
    258      -7.0315      1.00000
    259      -7.0223      1.00000
    260      -7.0108      1.00000
    261      -7.0019      1.00000
    262      -6.9934      1.00000
    263      -6.9850      1.00000
    264      -6.9717      1.00000
    265      -6.9699      1.00000
    266      -6.9509      1.00000
    267      -6.9299      1.00000
    268      -6.8832      1.00000
    269      -6.8570      1.00000
    270      -6.8367      1.00000
    271      -6.8253      1.00000
    272      -6.8213      1.00000
    273      -6.8130      1.00000
    274      -6.8007      1.00000
    275      -6.7678      1.00000
    276      -6.7360      1.00000
    277      -6.6918      1.00000
    278      -6.6737      1.00000
    279      -6.6578      1.00000
    280      -6.6510      1.00000
    281      -6.6493      1.00000
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    283      -6.6178      1.00000
    284      -6.5978      1.00000
    285      -6.5928      1.00000
    286      -6.5337      1.00000
    287      -6.5266      1.00000
    288      -6.5126      1.00000
    289      -6.5011      1.00000
    290      -6.4951      1.00000
    291      -6.4757      1.00000
    292      -6.4636      1.00000
    293      -6.4480      1.00000
    294      -6.4134      1.00000
    295      -6.4095      1.00000
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    297      -6.3587      1.00000
    298      -6.3435      1.00000
    299      -6.3299      1.00000
    300      -6.3293      1.00000
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    303      -6.2274      1.00000
    304      -6.1970      1.00000
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    311      -5.9644      1.00000
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    315      -5.6791      1.00000
    316      -5.6316      1.00000
    317      -5.6286      1.00000
    318      -5.6070      1.00000
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    320      -5.5884      1.00000
    321      -5.5607      1.00000
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    546      -2.2194      1.00000
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    548      -2.1788      1.00000
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    550      -2.1216      1.00000
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    554      -2.0994      1.00000
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    556      -2.0638      1.00000
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    558      -2.0225      1.00000
    559      -2.0095      1.00000
    560      -1.9844      1.00000
    561      -1.1423      1.00000
    562       4.4085      0.00000
    563       4.9178      0.00000
    564       5.0044      0.00000
    565       5.2227      0.00000
    566       5.5096      0.00000
    567       6.7383      0.00000
    568       6.7827      0.00000
    569       6.7891      0.00000
    570       6.8188      0.00000
    571       6.8394      0.00000
    572       6.9320      0.00000
    573       7.0166      0.00000
    574       7.0295      0.00000
    575       7.1016      0.00000
    576       7.1420      0.00000
    577       7.1725      0.00000
    578       7.2305      0.00000
    579       7.5218      0.00000
    580       7.8743      0.00000
    581       8.0093      0.00000
    582       8.0256      0.00000
    583       8.0458      0.00000
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    586       8.1109      0.00000
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    600       8.7672      0.00000
    601       8.7756      0.00000
    602       8.8033      0.00000
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    612       9.0295      0.00000
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    614       9.0521      0.00000
    615       9.0676      0.00000
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    618       9.1280      0.00000
    619       9.1515      0.00000
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    625       9.2840      0.00000
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    627       9.3556      0.00000
    628       9.3712      0.00000
    629       9.3754      0.00000
    630       9.4010      0.00000
    631       9.4140      0.00000
    632       9.4276      0.00000
    633       9.4358      0.00000
    634       9.4577      0.00000
    635       9.4790      0.00000
    636       9.5051      0.00000
    637       9.5286      0.00000
    638       9.5320      0.00000
    639       9.5609      0.00000
    640       9.5802      0.00000
    641       9.6045      0.00000
    642       9.6061      0.00000
    643       9.6299      0.00000
    644       9.6431      0.00000
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    721      11.2538      0.00000
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    726      11.3893      0.00000
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    728      11.4125      0.00000
    729      11.4136      0.00000
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    731      11.4792      0.00000
    732      11.4878      0.00000
    733      11.5033      0.00000
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    736      11.5614      0.00000
    737      11.5763      0.00000
    738      11.5804      0.00000
    739      11.5998      0.00000
    740      11.6107      0.00000
    741      11.6229      0.00000
    742      11.6392      0.00000
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    745      11.6903      0.00000
    746      11.6941      0.00000
    747      11.6998      0.00000
    748      11.7042      0.00000
    749      11.7312      0.00000
    750      11.7383      0.00000
    751      11.7467      0.00000
    752      11.7545      0.00000
    753      11.7931      0.00000
    754      11.8072      0.00000
    755      11.8215      0.00000
    756      11.8339      0.00000
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    761      11.9135      0.00000
    762      11.9277      0.00000
    763      11.9304      0.00000
    764      11.9454      0.00000
    765      11.9492      0.00000
    766      11.9730      0.00000
    767      11.9947      0.00000
    768      12.0169      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
-14.249  -0.001  -0.016 -13.503  -0.001  -0.014   0.000   0.001
 -0.001 -14.266  -0.004  -0.001 -13.518  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.273  -0.014  -0.004 -13.525   0.001   0.001
-13.503  -0.001  -0.014 -12.791  -0.001  -0.013   0.000   0.001
 -0.001 -13.518  -0.004  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.014  -0.004 -13.525  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.249  -0.001  -0.016 -13.503  -0.001  -0.014   0.000   0.001
 -0.001 -14.266  -0.004  -0.001 -13.518  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.273  -0.014  -0.004 -13.525   0.001   0.001
-13.503  -0.001  -0.014 -12.791  -0.001  -0.013   0.000   0.001
 -0.001 -13.518  -0.004  -0.001 -12.805  -0.003  -0.001  -0.002
 -0.014  -0.004 -13.525  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.885   0.052  -0.154  -0.838  -0.055   0.139   0.016   0.004   0.009   0.000   0.016  -0.005  -0.009
  0.052   2.755  -0.025  -0.055  -0.725   0.020  -0.051  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.154  -0.025   2.626   0.139   0.020  -0.602   0.025   0.005  -0.010  -0.005  -0.010  -0.027   0.009
 -0.838  -0.055   0.139   0.795   0.058  -0.123  -0.026   0.001  -0.007  -0.001  -0.015   0.004   0.006
 -0.055  -0.725   0.020   0.058   0.700  -0.016   0.076  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.139   0.020  -0.602  -0.123  -0.016   0.583  -0.037   0.001   0.009   0.004   0.008   0.022  -0.007
  0.016  -0.051   0.025  -0.026   0.076  -0.037   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.005   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.010  -0.007   0.005   0.009  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.001  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.006   0.010  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -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
 -0.001  -0.001   0.000   0.002   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.011
    3        0.023   5.956   0.027   6.006
    4        0.025   5.959   0.028   6.012
    5        0.023   5.957   0.027   6.007
    6        0.024   5.958   0.027   6.009
    7        0.024   5.959   0.028   6.011
    8        0.024   5.957   0.027   6.009
    9        0.024   5.957   0.027   6.007
   10        0.024   5.958   0.028   6.009
   11        0.024   5.958   0.027   6.009
   12        0.024   5.958   0.028   6.011
   13        0.023   5.956   0.027   6.006
   14        0.026   5.963   0.031   6.020
   15        0.024   5.957   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.476   0.000   0.884
   19        0.408   0.476   0.000   0.884
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.884
   22        0.408   0.476   0.000   0.884
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.476   0.000   0.885
   26        0.409   0.477   0.000   0.886
   27        0.409   0.478   0.000   0.887
   28        0.408   0.475   0.000   0.883
   29        0.408   0.475   0.000   0.883
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.879
   32        0.669   1.044   0.000   1.713
   33        0.668   1.041   0.000   1.710
   34        0.670   1.046   0.000   1.716
   35        0.667   1.038   0.000   1.705
   36        0.669   1.042   0.000   1.711
   37        0.670   1.045   0.000   1.714
   38        0.670   1.045   0.000   1.714
   39        0.670   1.045   0.000   1.715
   40        0.670   1.048   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.043   0.000   1.712
   43        0.670   1.045   0.000   1.715
   44        0.674   1.052   0.000   1.725
   45        0.669   1.044   0.000   1.714
   46        0.669   1.044   0.000   1.713
   47        0.669   1.044   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.048   0.000   1.722
   50        0.671   1.045   0.000   1.715
   51        0.670   1.042   0.000   1.711
   52        0.670   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.045   0.000   1.715
   55        0.671   1.045   0.000   1.715
   56        0.671   1.045   0.000   1.716
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.713
   59        0.671   1.045   0.000   1.716
   60        0.671   1.044   0.000   1.715
   61        0.670   1.044   0.000   1.714
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.715
   64        0.675   1.050   0.000   1.725
   65        0.673   1.046   0.000   1.719
   66        0.672   1.042   0.000   1.714
   67        0.671   1.041   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.050   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.714
   77        0.672   1.043   0.000   1.715
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.250
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.555   3.648   0.000   5.204
   85        1.551   3.700   0.000   5.251
   86        1.551   3.700   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.699   0.000   5.250
   89        1.550   3.699   0.000   5.249
   90        1.551   3.700   0.000   5.251
   91        1.550   3.697   0.000   5.248
   92        1.550   3.699   0.000   5.249
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.292
   97        1.552   3.736   0.000   5.289
   98        1.551   3.734   0.000   5.285
   99        1.550   3.732   0.000   5.282
  100        1.551   3.733   0.000   5.284
  101        1.551   3.734   0.000   5.284
  102        1.551   3.734   0.000   5.285
  103        1.551   3.734   0.000   5.285
  104        1.551   3.733   0.000   5.284
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.286
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.283
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.552   3.706   0.000   5.258
  115        1.551   3.706   0.000   5.258
  116        1.551   3.705   0.000   5.256
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.552   3.706   0.000   5.258
  123        1.552   3.707   0.000   5.258
  124        1.551   3.705   0.000   5.256
  125        1.552   3.707   0.000   5.258
  126        1.551   3.705   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.307
  129        1.549   3.749   0.000   5.299
  130        1.550   3.753   0.000   5.303
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.305
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.752   0.000   5.302
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.305
  144        1.558   3.634   0.000   5.192
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.553   3.693   0.000   5.246
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.244
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.732   0.000   5.286
  162        1.555   3.732   0.000   5.287
  163        1.554   3.731   0.000   5.285
  164        1.555   3.733   0.000   5.287
  165        1.555   3.734   0.000   5.289
  166        1.555   3.734   0.000   5.289
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.288
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.287
  171        1.555   3.733   0.000   5.288
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.288
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.553   3.699   0.000   5.253
  178        1.558   3.639   0.000   5.196
  179        1.554   3.699   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.697   0.000   5.251
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.253
  185        1.554   3.701   0.000   5.255
  186        1.554   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.553   3.698   0.000   5.252
  191        1.554   3.698   0.000   5.252
  192        1.554   3.740   0.000   5.293
  193        1.554   3.740   0.000   5.293
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.553   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.742   0.000   5.296
  200        1.554   3.742   0.000   5.296
  201        1.553   3.743   0.000   5.296
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.740   0.000   5.294
  207        1.554   3.741   0.000   5.294
  208        0.453   0.687   5.975   7.115
--------------------------------------------------
tot        237.886 629.185   6.416 873.487



 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  -0.000
    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        0.002   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.003   0.000   0.005
   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        0.007   0.059   0.000   0.066
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.038
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146        0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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   0.000   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        0.004   0.009   0.000   0.012
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000  -0.000   0.000  -0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000  -0.000
  208        0.009   0.047   2.646   2.702
--------------------------------------------------
tot          0.039   0.197   2.646   2.881

    FORLOC:  cpu time      0.0166: real time      0.0166
    FORHF :  cpu time    152.4934: real time    153.3127
    FORNL :  cpu time      0.6559: real time      0.6604
    STRESS:  cpu time      2.0323: real time      2.0443
    FORCOR:  cpu time      0.0311: real time      0.0312
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14312.14543-13294.62177-14473.51916   368.24023  -302.44166   960.74039
  Hartree  8845.48131  9802.06890  8744.52941   237.67469  -200.44473   751.24405
  E(xc)   -3237.47336 -3233.90027 -3236.96156    -1.06846     0.17655     0.06828
  Local  -10594.41987-12542.99161-10316.43692  -608.01597   504.80210 -1708.49480
  n-local  -222.67072  -279.80605  -247.39811    13.62897    -0.59489    -1.40911
  augment   747.47607   752.32789   750.97315    -2.16240     0.30975    -0.59102
  Kinetic 19503.38160 19513.15380 19521.56139    -1.58761    13.61122    -1.96291
  Fock    -3108.55162 -3102.87846 -3108.33569    -1.14402    -1.15620     0.34186
  -------------------------------------------------------------------------------------
  Total     -79.01555   -86.74108   -65.68103     5.56543    14.26214    -0.06326
  in kB     -41.77084   -45.85487   -34.72167     2.94211     7.53955    -0.03344
  external pressure =      -40.78 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
 -----------------------------------------------------------------------------------------------
   0.379E+01 -.221E+02 0.343E+02   -.406E+01 0.219E+02 -.338E+02   0.217E+00 0.157E+00 -.402E+00
   -.106E+01 -.122E+02 0.237E+02   0.740E+00 0.118E+02 -.232E+02   0.248E+00 0.296E+00 -.330E+00
   -.714E+01 0.168E+02 0.410E+02   0.695E+01 -.172E+02 -.404E+02   0.139E+00 0.241E+00 -.489E+00
   0.145E+01 -.107E+02 0.358E+02   -.172E+01 0.104E+02 -.352E+02   0.211E+00 0.281E+00 -.448E+00
   0.203E+01 -.112E+02 0.357E+02   -.229E+01 0.109E+02 -.351E+02   0.201E+00 0.240E+00 -.442E+00
   0.449E+01 -.655E+01 0.295E+02   -.476E+01 0.625E+01 -.290E+02   0.210E+00 0.242E+00 -.423E+00
   0.439E+01 -.494E+01 0.348E+02   -.474E+01 0.462E+01 -.343E+02   0.270E+00 0.251E+00 -.437E+00
   0.386E+01 -.837E+01 0.335E+02   -.416E+01 0.806E+01 -.330E+02   0.229E+00 0.236E+00 -.422E+00
   0.751E+00 0.467E+01 -.330E+02   -.530E+00 -.432E+01 0.324E+02   -.171E+00 -.263E+00 0.465E+00
   0.446E+00 0.940E+01 -.338E+02   -.214E+00 -.910E+01 0.332E+02   -.180E+00 -.237E+00 0.436E+00
   -.287E+01 0.138E+02 -.323E+02   0.312E+01 -.135E+02 0.317E+02   -.201E+00 -.236E+00 0.463E+00
   -.188E+01 0.909E+01 -.309E+02   0.218E+01 -.877E+01 0.303E+02   -.228E+00 -.251E+00 0.427E+00
   -.578E+01 0.209E+01 -.300E+02   0.609E+01 -.179E+01 0.295E+02   -.235E+00 -.230E+00 0.425E+00
   -.173E+02 0.185E+02 -.699E+02   0.173E+02 -.180E+02 0.689E+02   -.125E-01 -.354E+00 0.773E+00
   -.105E+01 0.118E+02 -.339E+02   0.137E+01 -.114E+02 0.334E+02   -.249E+00 -.258E+00 0.429E+00
   -.394E+01 0.584E+01 -.324E+02   0.421E+01 -.553E+01 0.318E+02   -.199E+00 -.244E+00 0.418E+00
   -.168E+02 -.403E+01 -.655E+01   0.157E+02 0.377E+01 0.568E+01   0.111E+01 0.301E+00 0.908E+00
   -.142E+02 -.730E+01 -.569E+01   0.133E+02 0.658E+01 0.486E+01   0.966E+00 0.809E+00 0.860E+00
   -.142E+02 -.691E+01 -.589E+01   0.133E+02 0.612E+01 0.510E+01   0.901E+00 0.870E+00 0.809E+00
   -.116E+02 -.785E+01 -.270E+01   0.112E+02 0.710E+01 0.219E+01   0.473E+00 0.832E+00 0.522E+00
   -.127E+02 -.706E+01 -.699E+01   0.119E+02 0.638E+01 0.610E+01   0.875E+00 0.768E+00 0.925E+00
   -.137E+02 -.641E+01 -.507E+01   0.129E+02 0.566E+01 0.423E+01   0.920E+00 0.843E+00 0.869E+00
   -.137E+02 -.677E+01 -.550E+01   0.127E+02 0.605E+01 0.474E+01   0.994E+00 0.838E+00 0.775E+00
   0.144E+02 0.767E+01 0.599E+01   -.135E+02 -.694E+01 -.510E+01   -.925E+00 -.827E+00 -.933E+00
   0.138E+02 0.574E+01 0.542E+01   -.130E+02 -.498E+01 -.468E+01   -.922E+00 -.837E+00 -.782E+00
   0.158E+02 0.607E+01 0.104E+02   -.150E+02 -.544E+01 -.964E+01   -.839E+00 -.711E+00 -.769E+00
   0.146E+02 0.101E+02 0.657E+01   -.137E+02 -.919E+01 -.563E+01   -.900E+00 -.983E+00 -.979E+00
   0.138E+02 0.715E+01 0.482E+01   -.129E+02 -.642E+01 -.407E+01   -.997E+00 -.816E+00 -.772E+00
   0.128E+02 0.168E+01 0.291E+01   -.118E+02 -.970E+00 -.203E+01   -.987E+00 -.779E+00 -.924E+00
   0.133E+02 0.753E+01 0.572E+01   -.124E+02 -.677E+01 -.502E+01   -.964E+00 -.860E+00 -.708E+00
   0.135E+02 0.904E+01 0.355E+01   -.126E+02 -.842E+01 -.275E+01   -.104E+01 -.708E+00 -.836E+00
   -.214E+02 -.142E+02 -.214E+02   0.234E+02 0.145E+02 0.208E+02   -.200E+01 -.213E+00 0.569E+00
   -.185E+02 -.177E+02 -.234E+02   0.206E+02 0.180E+02 0.226E+02   -.208E+01 -.401E+00 0.783E+00
   -.252E+02 -.113E+02 -.153E+02   0.272E+02 0.116E+02 0.148E+02   -.193E+01 -.267E+00 0.561E+00
   -.219E+02 -.672E+01 -.247E+02   0.240E+02 0.689E+01 0.240E+02   -.205E+01 -.172E+00 0.696E+00
   -.210E+02 -.121E+02 -.213E+02   0.229E+02 0.123E+02 0.206E+02   -.195E+01 -.233E+00 0.741E+00
   -.204E+02 -.146E+02 -.191E+02   0.225E+02 0.150E+02 0.186E+02   -.207E+01 -.395E+00 0.553E+00
   -.194E+02 -.132E+02 -.191E+02   0.214E+02 0.135E+02 0.184E+02   -.197E+01 -.281E+00 0.742E+00
   -.194E+02 -.108E+02 -.202E+02   0.215E+02 0.111E+02 0.196E+02   -.205E+01 -.333E+00 0.638E+00
   0.271E+02 0.865E+01 0.193E+02   -.297E+02 -.920E+01 -.188E+02   0.252E+01 0.563E+00 -.454E+00
   0.225E+02 0.130E+02 0.209E+02   -.245E+02 -.132E+02 -.201E+02   0.197E+01 0.221E+00 -.834E+00
   0.213E+02 0.144E+02 0.215E+02   -.233E+02 -.147E+02 -.209E+02   0.198E+01 0.282E+00 -.673E+00
   0.209E+02 0.141E+02 0.197E+02   -.230E+02 -.144E+02 -.192E+02   0.197E+01 0.262E+00 -.502E+00
   0.192E+00 0.105E+02 0.239E+02   -.310E+01 -.113E+02 -.228E+02   0.287E+01 0.715E+00 -.112E+01
   0.210E+02 0.117E+02 0.196E+02   -.229E+02 -.120E+02 -.190E+02   0.188E+01 0.304E+00 -.597E+00
   0.207E+02 0.120E+02 0.210E+02   -.227E+02 -.123E+02 -.203E+02   0.201E+01 0.240E+00 -.682E+00
   0.209E+02 0.131E+02 0.198E+02   -.229E+02 -.133E+02 -.192E+02   0.199E+01 0.284E+00 -.642E+00
   -.836E+01 0.457E+01 -.269E+02   0.108E+02 -.466E+01 0.243E+02   -.245E+01 0.957E-01 0.259E+01
   0.641E+01 0.203E+01 -.409E+02   -.332E+01 -.259E+01 0.382E+02   -.306E+01 0.552E+00 0.265E+01
   -.108E+02 0.136E+02 -.282E+02   0.130E+02 -.133E+02 0.254E+02   -.226E+01 -.331E+00 0.274E+01
   -.986E+01 0.101E+02 -.309E+02   0.122E+02 -.982E+01 0.279E+02   -.225E+01 -.245E+00 0.303E+01
   -.941E+01 0.821E+01 -.296E+02   0.117E+02 -.800E+01 0.268E+02   -.220E+01 -.207E+00 0.278E+01
   -.138E+02 0.853E+01 -.338E+02   0.156E+02 -.837E+01 0.304E+02   -.179E+01 -.157E+00 0.333E+01
   -.739E+01 0.115E+02 -.291E+02   0.976E+01 -.112E+02 0.263E+02   -.233E+01 -.290E+00 0.286E+01
   -.869E+01 0.111E+02 -.285E+02   0.109E+02 -.107E+02 0.257E+02   -.223E+01 -.369E+00 0.277E+01
   0.121E+02 -.145E+02 0.306E+02   -.145E+02 0.141E+02 -.277E+02   0.234E+01 0.315E+00 -.284E+01
   0.101E+02 -.101E+02 0.269E+02   -.124E+02 0.986E+01 -.241E+02   0.227E+01 0.221E+00 -.272E+01
   0.102E+02 -.407E+01 0.300E+02   -.125E+02 0.361E+01 -.270E+02   0.230E+01 0.447E+00 -.291E+01
   0.905E+01 -.103E+02 0.313E+02   -.114E+02 0.994E+01 -.286E+02   0.231E+01 0.343E+00 -.267E+01
   0.392E+01 -.183E+02 0.290E+02   -.621E+01 0.178E+02 -.263E+02   0.224E+01 0.522E+00 -.269E+01
   0.850E+01 -.914E+01 0.281E+02   -.109E+02 0.887E+01 -.253E+02   0.230E+01 0.261E+00 -.281E+01
   0.924E+01 -.718E+01 0.302E+02   -.115E+02 0.691E+01 -.273E+02   0.218E+01 0.283E+00 -.286E+01
   0.916E+01 -.102E+02 0.307E+02   -.114E+02 0.990E+01 -.277E+02   0.216E+01 0.315E+00 -.293E+01
   0.312E+01 -.264E+02 0.561E+01   -.623E+01 0.246E+02 -.355E+01   0.304E+01 0.173E+01 -.204E+01
   -.247E+01 -.132E+02 -.165E+02   -.106E+01 0.112E+02 0.188E+02   0.349E+01 0.193E+01 -.234E+01
   -.148E+01 -.181E+02 -.139E+02   -.193E+01 0.160E+02 0.160E+02   0.337E+01 0.206E+01 -.199E+01
   -.141E+01 -.211E+02 -.133E+02   -.219E+01 0.188E+02 0.153E+02   0.354E+01 0.226E+01 -.203E+01
   -.109E+01 -.216E+02 -.129E+02   -.228E+01 0.194E+02 0.149E+02   0.331E+01 0.215E+01 -.196E+01
   0.720E+00 -.188E+02 -.150E+02   -.411E+01 0.166E+02 0.170E+02   0.333E+01 0.216E+01 -.203E+01
   -.548E+00 -.178E+02 -.129E+02   -.297E+01 0.157E+02 0.150E+02   0.345E+01 0.208E+01 -.203E+01
   -.612E-02 -.211E+02 -.131E+02   -.341E+01 0.190E+02 0.152E+02   0.336E+01 0.215E+01 -.202E+01
   0.212E+01 0.186E+02 0.146E+02   0.133E+01 -.165E+02 -.166E+02   -.340E+01 -.210E+01 0.196E+01
   0.478E-02 0.188E+02 0.122E+02   0.336E+01 -.165E+02 -.142E+02   -.330E+01 -.223E+01 0.196E+01
   0.153E+02 0.324E+02 0.231E+02   -.121E+02 -.301E+02 -.252E+02   -.319E+01 -.228E+01 0.196E+01
   0.819E+00 0.194E+02 0.133E+02   0.264E+01 -.175E+02 -.153E+02   -.341E+01 -.189E+01 0.201E+01
   -.106E+00 0.176E+02 0.146E+02   0.358E+01 -.155E+02 -.167E+02   -.341E+01 -.212E+01 0.204E+01
   0.340E+00 0.192E+02 0.977E+01   0.315E+01 -.170E+02 -.118E+02   -.344E+01 -.211E+01 0.201E+01
   -.269E+01 0.243E+02 0.167E+02   0.589E+01 -.219E+02 -.185E+02   -.314E+01 -.233E+01 0.181E+01
   0.380E+00 0.200E+02 0.146E+02   0.297E+01 -.177E+02 -.166E+02   -.329E+01 -.226E+01 0.193E+01
   0.694E+02 0.671E+02 -.178E+02   -.823E+02 -.799E+02 0.247E+02   0.105E+02 0.104E+02 -.565E+01
   0.666E+02 0.672E+02 -.192E+02   -.794E+02 -.798E+02 0.254E+02   0.104E+02 0.103E+02 -.510E+01
   0.658E+02 0.694E+02 -.162E+02   -.786E+02 -.819E+02 0.225E+02   0.103E+02 0.102E+02 -.519E+01
   0.661E+02 0.688E+02 -.186E+02   -.790E+02 -.813E+02 0.250E+02   0.104E+02 0.102E+02 -.518E+01
   -.267E+02 0.911E+02 -.356E+02   0.105E+02 -.104E+03 0.429E+02   0.133E+02 0.105E+02 -.597E+01
   0.631E+02 0.666E+02 -.193E+02   -.757E+02 -.793E+02 0.258E+02   0.102E+02 0.104E+02 -.534E+01
   0.655E+02 0.652E+02 -.185E+02   -.784E+02 -.778E+02 0.251E+02   0.105E+02 0.102E+02 -.531E+01
   0.653E+02 0.679E+02 -.199E+02   -.781E+02 -.804E+02 0.263E+02   0.104E+02 0.102E+02 -.518E+01
   -.667E+02 -.682E+02 0.156E+02   0.796E+02 0.808E+02 -.219E+02   -.105E+02 -.103E+02 0.515E+01
   -.650E+02 -.764E+02 0.145E+02   0.780E+02 0.886E+02 -.210E+02   -.106E+02 -.992E+01 0.532E+01
   -.698E+02 -.659E+02 0.193E+02   0.828E+02 0.781E+02 -.255E+02   -.105E+02 -.996E+01 0.502E+01
   -.696E+02 -.548E+02 0.888E+01   0.825E+02 0.673E+02 -.150E+02   -.105E+02 -.102E+02 0.495E+01
   -.647E+02 -.650E+02 0.177E+02   0.775E+02 0.775E+02 -.241E+02   -.104E+02 -.102E+02 0.521E+01
   -.647E+02 -.730E+02 0.214E+02   0.774E+02 0.863E+02 -.280E+02   -.103E+02 -.108E+02 0.535E+01
   -.623E+02 -.709E+02 0.242E+02   0.750E+02 0.838E+02 -.310E+02   -.103E+02 -.105E+02 0.555E+01
   -.634E+02 -.641E+02 0.199E+02   0.763E+02 0.766E+02 -.267E+02   -.104E+02 -.102E+02 0.549E+01
   -.297E+02 -.596E+02 -.839E+02   0.364E+02 0.675E+02 0.100E+03   -.547E+01 -.639E+01 -.131E+02
   -.124E+02 -.519E+02 -.110E+03   0.164E+02 0.605E+02 0.128E+03   -.326E+01 -.699E+01 -.143E+02
   -.362E+02 -.441E+02 -.896E+02   0.436E+02 0.518E+02 0.105E+03   -.600E+01 -.625E+01 -.126E+02
   -.329E+02 -.498E+02 -.900E+02   0.400E+02 0.576E+02 0.105E+03   -.580E+01 -.626E+01 -.126E+02
   -.323E+02 -.521E+02 -.917E+02   0.393E+02 0.599E+02 0.108E+03   -.569E+01 -.632E+01 -.129E+02
   -.341E+02 -.462E+02 -.941E+02   0.416E+02 0.536E+02 0.110E+03   -.609E+01 -.599E+01 -.128E+02
   -.295E+02 -.459E+02 -.899E+02   0.364E+02 0.536E+02 0.106E+03   -.564E+01 -.629E+01 -.127E+02
   -.331E+02 -.480E+02 -.882E+02   0.406E+02 0.555E+02 0.103E+03   -.609E+01 -.604E+01 -.125E+02
   0.362E+02 0.453E+02 0.931E+02   -.434E+02 -.529E+02 -.109E+03   0.588E+01 0.622E+01 0.127E+02
   0.321E+02 0.479E+02 0.873E+02   -.390E+02 -.556E+02 -.103E+03   0.564E+01 0.628E+01 0.128E+02
   0.410E+02 0.625E+02 0.926E+02   -.483E+02 -.705E+02 -.108E+03   0.592E+01 0.648E+01 0.123E+02
   0.357E+02 0.481E+02 0.913E+02   -.434E+02 -.556E+02 -.107E+03   0.630E+01 0.610E+01 0.126E+02
   0.278E+02 0.408E+02 0.927E+02   -.349E+02 -.485E+02 -.108E+03   0.573E+01 0.623E+01 0.125E+02
   0.319E+02 0.501E+02 0.852E+02   -.391E+02 -.578E+02 -.101E+03   0.588E+01 0.624E+01 0.127E+02
   0.307E+02 0.537E+02 0.932E+02   -.379E+02 -.614E+02 -.109E+03   0.584E+01 0.619E+01 0.126E+02
   0.315E+02 0.484E+02 0.927E+02   -.386E+02 -.561E+02 -.108E+03   0.580E+01 0.626E+01 0.128E+02
   -.107E+03 -.515E+01 0.750E+01   0.124E+03 0.678E+01 -.102E+02   -.142E+02 -.134E+01 0.213E+01
   -.601E+02 -.193E+01 -.874E+02   0.814E+02 0.536E+00 0.852E+02   -.173E+02 0.116E+01 0.187E+01
   -.106E+03 -.157E+00 0.912E+01   0.123E+03 0.197E+01 -.122E+02   -.138E+02 -.149E+01 0.249E+01
   -.105E+03 -.265E+01 0.925E+01   0.122E+03 0.440E+01 -.123E+02   -.138E+02 -.145E+01 0.241E+01
   -.103E+03 -.325E+01 0.805E+01   0.121E+03 0.464E+01 -.109E+02   -.140E+02 -.114E+01 0.227E+01
   -.105E+03 -.323E+01 0.923E+01   0.122E+03 0.465E+01 -.121E+02   -.144E+02 -.116E+01 0.229E+01
   -.102E+03 -.834E-01 0.999E+01   0.119E+03 0.157E+01 -.129E+02   -.139E+02 -.122E+01 0.229E+01
   -.103E+03 -.178E+01 0.111E+02   0.120E+03 0.356E+01 -.142E+02   -.138E+02 -.146E+01 0.248E+01
   0.107E+03 -.138E+01 -.717E+01   -.124E+03 -.240E+00 0.101E+02   0.140E+02 0.132E+01 -.237E+01
   0.105E+03 0.242E+01 -.115E+02   -.122E+03 -.389E+01 0.146E+02   0.138E+02 0.121E+01 -.245E+01
   0.106E+03 0.807E+01 -.100E+02   -.123E+03 -.969E+01 0.131E+02   0.138E+02 0.134E+01 -.250E+01
   0.106E+03 0.330E+01 -.478E+01   -.122E+03 -.528E+01 0.775E+01   0.137E+02 0.163E+01 -.237E+01
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 -----------------------------------------------------------------------------------------------
   0.127E+01 -.217E+01 0.231E+01   0.544E-12 -.416E-12 -.451E-12   -.101E+01 0.197E+01 -.196E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59442      2.64422      4.98827         0.005718     -0.003263      0.000159
      1.59510     -1.03852     11.89523        -0.002307     -0.009199      0.001117
      1.80446     10.16495      5.00414        -0.003492     -0.010406      0.008490
     -0.18827      6.47881     11.88379         0.000858     -0.006863      0.000477
     10.91535      2.62028      5.00420         0.000007     -0.003063      0.003452
      8.92900     -1.03292     11.87880        -0.000554     -0.002680     -0.000109
      9.10268     10.12031      5.01511        -0.000645      0.001576      0.001816
      7.12320      6.48741     11.86157        -0.003383     -0.005176      0.003254
     -0.05355      1.25704      1.86516        -0.000324      0.008493     -0.002028
     -2.02277     -2.41362      8.76331         0.000307      0.003756     -0.003942
     -1.86090      8.75729      1.87044         0.000053      0.006155     -0.003597
     -3.83072      5.11967      8.75368         0.003896     -0.000844     -0.001528
      7.27966      1.23701      1.89294         0.000153      0.005781     -0.002679
      5.30946     -2.37437      8.72436         0.003660      0.002813     -0.001654
      5.47962      8.76869      1.86909         0.001025      0.003948     -0.000431
      3.48216      5.11260      8.75934         0.003886      0.003915     -0.002336
      1.86186     -5.26833     12.34345        -0.012758      0.000540      0.004047
      2.04161      5.94892      5.45710        -0.008068      0.003277     -0.005309
      0.05762      2.29737     12.32677        -0.028845     -0.007685     -0.007332
     11.19041     -1.59046      5.45015         0.009252      0.004957      0.003864
      9.17910     -5.23841     12.33219        -0.000340      0.009114     -0.001675
      9.36893      5.94252      5.45360        -0.004145      0.009386     -0.006761
      7.38049      2.27788     12.33518        -0.002340      0.026231     -0.017314
     -0.30250      5.45612      1.42168         0.008394     -0.015801     -0.004939
     -2.28044      1.81536      8.30874        -0.000424      0.009550     -0.013598
     -2.12390     12.95914      1.40009         0.002147     -0.011101     -0.001011
     -4.10078      9.29627      8.30928         0.003982      0.001447     -0.000793
      7.01771      5.44750      1.43286        -0.001280      0.000799      0.005724
      5.04164      1.78516      8.30757        -0.012064      0.017018     -0.006547
      5.22523     12.95908      1.42012        -0.006340     -0.007617      0.010379
      3.22635      9.34220      8.30326        -0.005524     -0.008120      0.001122
      3.82951      5.38959      1.16474        -0.001688      0.004168      0.001378
      1.84599      1.74222      8.05329         0.010453     -0.022422     -0.009930
      2.03047     12.89117      1.14883         0.012179      0.013640     -0.012200
      0.02959      9.29042      8.04389         0.001324     -0.008749      0.011696
     11.15662      5.38530      1.16883        -0.003288     -0.008536     -0.003130
      9.19291      1.73931      8.06580        -0.000380     -0.002504      0.005586
      9.34758     12.90757      1.15496         0.007188      0.015935      0.000388
      7.36399      9.23810      8.06139        -0.000793     -0.005796      0.001681
     -0.28793     -1.50366      5.71113         0.001960      0.021278      0.014098
     -2.28058     -5.16798     12.57089        -0.005664      0.003024     -0.001173
     -2.09223      6.01465      5.70836         0.008100     -0.001953      0.001979
     -4.08152      2.33716     12.58386        -0.006854      0.013242     -0.000319
      7.11121     -1.51148      5.72492         0.017473     -0.002587     -0.006937
      5.04651     -5.17997     12.59645         0.000499      0.008673      0.003476
      5.22823      5.99774      5.72005         0.005423     -0.000998     -0.000057
      3.24625      2.35039     12.58339        -0.004735     -0.002615      0.009057
      3.77184      2.41213      1.04548        -0.005285      0.005045      0.009675
      1.76329     -1.26535      8.01399        -0.006591     -0.006280     -0.004478
      1.97331      9.92187      1.05718        -0.002832     -0.002815      0.004429
     -0.01030      6.29820      7.94169         0.001568      0.007827      0.000336
     11.10650      2.40076      1.06757         0.003952      0.004760     -0.006208
      9.19070     -1.24489      7.96192        -0.018184      0.003167     -0.005803
      9.30006      9.92340      1.06029        -0.001959      0.006562     -0.009201
      7.31983      6.25954      7.94621        -0.012652      0.008686      0.001470
     -0.23725      1.48121      5.81948        -0.003112     -0.004203     -0.001976
     -2.22368     -2.18641     12.68600        -0.000282      0.000129      0.014142
     -2.05128      8.99691      5.81384         0.002980     -0.007050      0.014044
     -4.02857      5.31210     12.68221        -0.007418      0.000052     -0.000532
      7.09978      1.46287      5.82853        -0.005484     -0.001177      0.017325
      5.09632     -2.19503     12.70031        -0.003945     -0.008772      0.018744
      5.27747      8.98341      5.82183         0.000915      0.013523     -0.000071
      3.29215      5.33235     12.68101         0.000759      0.011437     -0.008891
      3.63667     -0.20894      2.67571         0.000375     -0.006749     -0.007575
      1.61367     -3.86839      9.64036         0.012472      0.006361     -0.007422
      1.83851      7.31460      2.72750         0.015773     -0.014163     -0.024165
     -0.13735      3.68168      9.60547         0.001980     -0.004040     -0.018384
     10.96264     -0.21161      2.72629        -0.006773     -0.000521      0.001105
      8.99163     -3.85794      9.61632         0.000179     -0.006672     -0.003387
      9.16284      7.31255      2.72849        -0.006470     -0.027950     -0.003770
      7.18132      3.64669      9.61568         0.000425      0.004628     -0.006606
     -0.09885      4.09024      4.14954        -0.008653     -0.006100      0.006917
     -2.08251      0.42658     11.02475         0.007240      0.007187      0.000822
     -1.95386     11.59548      4.11951        -0.028765      0.001460     -0.005208
     -3.88755      7.92758     11.02793        -0.014227     -0.003503      0.009424
      7.22314      4.07773      4.15912        -0.005565     -0.003673      0.003250
      5.23809      0.41646     11.03564        -0.004397      0.012784     -0.010880
      5.46606     11.58655      4.14349        -0.000367      0.005380      0.002844
      3.43576      7.94506     11.02131        -0.003859      0.010951      0.000480
     -1.80167     -1.95108      5.84860        -0.009411     -0.002052     -0.003437
     -3.80129     -5.61218     12.70338         0.007397     -0.002634      0.004637
     -3.61417      5.57280      5.83760         0.000151      0.006938      0.005588
     -5.60370      1.89932     12.71631        -0.005717     -0.006573      0.012311
      5.60646     -1.97570      5.90835         0.043713      0.009315      0.011447
      3.52872     -5.63520     12.73152        -0.001389     -0.001765     -0.000803
      3.70454      5.56247      5.85081        -0.001530     -0.005497     -0.002261
      1.72178      1.91759     12.71322         0.017836     -0.000492      0.018310
      5.35256      5.82929      1.03992         0.002426     -0.004096     -0.000360
      3.37400      2.16063      7.91990         0.008039     -0.019957      0.011620
      3.55591     13.32001      1.03241         0.002288      0.004499     -0.006855
      1.55603      9.72381      7.92449        -0.001422     -0.008133      0.007422
     12.67923      5.82652      1.03767        -0.008566      0.003021      0.000726
     10.70603      2.20576      7.92551         0.021383     -0.007239     -0.000053
     10.86735     13.35143      1.00934         0.018606     -0.002375      0.004685
      8.88643      9.67025      7.91882        -0.002872     -0.002284     -0.001473
      3.87913      1.35168      2.25885        -0.007988     -0.011882      0.005353
      1.79321     -2.28299      9.26866        -0.001796     -0.006707     -0.019151
      2.10318      8.86914      2.28035        -0.000147     -0.002478     -0.000065
      0.11815      5.24233      9.16640        -0.005989      0.004509     -0.007951
     11.22265      1.34900      2.29457         0.000967      0.004068     -0.007997
      9.29379     -2.30502      9.18205        -0.007419     -0.005961     -0.002910
      9.41744      8.87000      2.28508         0.005443      0.009136     -0.001380
      7.45026      5.20016      9.16379        -0.004960     -0.005781     -0.002724
     -0.36132      2.53355      4.59461         0.007003     -0.000196      0.010561
     -2.33765     -1.13266     11.46160         0.004050     -0.008556      0.005669
     -2.19790     10.04506      4.58594        -0.022490     -0.015417     -0.008543
     -4.16383      6.37303     11.46693         0.010516     -0.007373      0.008316
      6.97297      2.52117      4.60870         0.006224      0.012385      0.006768
      4.97368     -1.13872     11.47935        -0.007611     -0.006898     -0.003436
      5.17899     10.03524      4.59246         0.005782     -0.009817      0.012178
      3.17239      6.38440     11.45358         0.003701     -0.017503      0.010379
      5.02841      2.31875      0.09537         0.005863     -0.007091     -0.002597
      3.07714     -1.43562      7.14835        -0.000049     -0.003669      0.036264
      3.21882      9.85733      0.08577         0.008909     -0.006705      0.016535
      1.23616      6.22046      6.97230         0.016936     -0.013474     -0.006329
     12.35674      2.31688      0.10198         0.003077     -0.005742     -0.000585
     10.43284     -1.33156      6.99043        -0.001103     -0.003604      0.003368
     10.54971      9.83956      0.09658         0.014655     -0.009932      0.003131
      8.56389      6.19569      6.97300         0.010068     -0.006688     -0.003032
     -1.48465      1.55687      6.78639         0.003556      0.003052     -0.004849
     -3.46831     -2.10430     13.65838        -0.021930      0.008779      0.008693
     -3.29420      9.05947      6.78863        -0.004432      0.014340     -0.002614
     -5.27509      5.38282     13.65205         0.009439      0.018457      0.007965
      5.84382      1.52235      6.78755        -0.005563      0.011603      0.017134
      3.85315     -2.11643     13.67376        -0.009610      0.016816      0.005139
      4.02129      9.07437      6.77837        -0.017919      0.008871     -0.006327
      2.04346      5.41081     13.64790         0.009254     -0.003778     -0.003290
      4.85012     -1.08253      2.05661         0.004870     -0.018511     -0.001587
      2.84084     -4.70442      8.97554         0.000948      0.001228     -0.013924
      3.04863      6.42799      2.10309        -0.001350     -0.003252     -0.017482
      1.07964      2.80072      8.98359         0.003022     -0.009902     -0.002908
     12.17654     -1.08930      2.09903        -0.002215      0.002400      0.003014
     10.19708     -4.76212      9.01080         0.010124     -0.001201     -0.005106
     10.37488      6.42751      2.10440         0.008529      0.008592     -0.009209
      8.39919      2.75615      9.01540        -0.003091      0.010345     -0.000718
     -1.31110      4.97691      4.76832         0.002192      0.002856     -0.000097
     -3.30398      1.29465     11.64908        -0.003794     -0.000910      0.014824
      0.46428     -2.53712      4.74703        -0.002760      0.003830      0.012077
     -5.09558      8.82577     11.64112         0.003133     -0.007373     -0.002924
      6.00568      4.95704      4.78012         0.000801     -0.003793      0.004654
      4.02531      1.30466     11.65201        -0.000157     -0.004395     -0.003014
      4.28051     12.49937      4.76607        -0.018013     -0.003410      0.020236
      2.22645      8.82317     11.65449        -0.004448      0.000345      0.000623
      3.77081     -0.22938      4.26786         0.018555     -0.013116     -0.002445
      1.73202     -3.95055     11.22420        -0.003672      0.011431     -0.000510
      1.93330      7.26367      4.31866         0.001801      0.013318     -0.014166
     -0.05034      3.62080     11.19710         0.013255      0.016736     -0.014997
     11.05211     -0.27212      4.31789         0.003310      0.003883     -0.002358
      9.06036     -3.91195     11.20876        -0.001663      0.003409      0.005607
      9.25759      7.26247      4.32035        -0.002121      0.006486     -0.006029
      7.25963      3.60286     11.20805        -0.001343     -0.005204     -0.000596
     -0.18656      4.13782      2.55723         0.002818     -0.007653      0.009769
     -2.16898      0.48929      9.43370         0.007079      0.002513      0.004804
     -2.04644     11.63627      2.53109         0.003598     -0.034296     -0.020596
     -3.97420      7.97299      9.43562        -0.001712     -0.006925      0.008906
      7.12534      4.12798      2.56791        -0.003259      0.000416     -0.012177
      5.15321      0.47028      9.44392         0.001471     -0.015989      0.013337
      5.36425     11.63775      2.55176         0.008722     -0.000419     -0.003465
      3.34056      8.01542      9.43074         0.004802      0.004839      0.007831
      3.67982      3.87843      1.72596        -0.002916      0.014212     -0.007482
      1.67375      0.23460      8.62148         0.011317     -0.005602     -0.022009
      1.86742     11.39082      1.73398         0.003175      0.005813     -0.010724
     -0.11996      7.77495      8.60189         0.002022     -0.004535     -0.002289
     11.00988      3.87456      1.73438         0.005667      0.003412     -0.001557
      9.08997      0.22599      8.63159        -0.008920      0.010762      0.000972
      9.20297     11.39858      1.72153         0.001999      0.001073      0.001827
      7.21417      7.72707      8.62442         0.001909      0.004018     -0.001871
     -0.13788      0.00807      5.15256         0.014495     -0.004199      0.001068
     -2.13354     -3.65635     12.00984         0.000906      0.008373     -0.004863
     -1.94098      7.52553      5.14451        -0.001495     -0.005599      0.005533
     -3.92897      3.84265     12.00878        -0.016651      0.016691      0.011277
      7.22723     -0.00181      5.15124        -0.007255      0.010739      0.001731
      5.18625     -3.66883     12.03463         0.004639      0.006146     -0.005044
      5.37556      7.50864      5.15897         0.006055      0.001251     -0.000365
      3.39848      3.85928     12.01557        -0.008615     -0.002752     -0.003775
      1.30779      4.54971      4.72994         0.004840      0.005520      0.000821
     -0.68053      0.89837     11.60559         0.003985     -0.012469     -0.006703
     -0.53865     12.05578      4.68215         0.000381      0.054061      0.038238
     -2.47897      8.37251     11.61561        -0.005471     -0.008438     -0.008000
      8.63067      4.54588      4.72858         0.012171     -0.002429      0.003840
      6.64458      0.87861     11.61345         0.000720     -0.011870     -0.002355
      6.87934     12.03360      4.71975        -0.006261      0.008486      0.007115
      4.84324      8.40116     11.60254        -0.003078     -0.004115     -0.005412
      2.22581     -0.68698      2.12938        -0.022779      0.008981     -0.017006
      0.21592     -4.34727      9.05812         0.000013      0.002603     -0.005326
      0.43043      6.85438      2.15076        -0.004809     -0.000170      0.000788
     -1.54143      3.21568      9.02614        -0.002939     -0.002303      0.010096
      9.55682     -0.67420      2.14502        -0.002775     -0.004028     -0.001463
      7.58518     -4.30213      9.02271        -0.011997      0.000047     -0.012176
      7.75408      6.84690      2.15828        -0.007530     -0.011198     -0.008239
      5.77773      3.18554      9.02943         0.010143      0.003830     -0.000315
      1.16300      1.77567      6.58080        -0.007612     -0.009514     -0.000642
     -0.82505     -1.89138     13.45094         0.013879      0.007807      0.004863
     -0.65325      9.31536      6.56934         0.003251     -0.001432      0.004075
     -2.62361      5.60506     13.43581        -0.006894     -0.010038     -0.009107
      8.49089      1.76590      6.60287         0.012144      0.006277      0.006505
      6.49786     -1.89669     13.45817         0.003611      0.005354     -0.003361
      6.66959      9.27448      6.59591         0.006738      0.004844     -0.004353
      4.68532      5.63492     13.44729         0.005959      0.006722     -0.012767
      2.37425      2.11869      0.28277         0.002677     -0.005743      0.008690
      0.40818     -1.54597      7.17485        -0.001935     -0.004949     -0.003822
      0.57423      9.62125      0.29705         0.003993     -0.008478     -0.008434
     -1.40574      5.98741      7.17839        -0.004725     -0.006145      0.006071
      9.70973      2.09960      0.30496        -0.004730      0.000590      0.012685
      7.80777     -1.53208      7.18544        -0.017851     -0.006009      0.011292
      7.90205      9.62732      0.29605        -0.010035     -0.003263      0.004733
      5.91890      5.96295      7.18785        -0.005906     -0.003151     -0.003977
      3.84640     -1.56385      5.48950        -0.003808      0.014092     -0.031696
 -----------------------------------------------------------------------------------
    total drift:                                0.042534      0.054718      0.023987


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84330399 eV

  energy  without entropy=    -2156.84330399  energy(sigma->0) =    -2156.84330399

 d Force = 0.1274706E-02[ 0.807E-03, 0.174E-02]  d Energy = 0.1277770E-02-0.306E-05
 d Force =-0.2869730E+01[-0.287E+01,-0.287E+01]  d Ewald  =-0.2869728E+01-0.230E-05


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


    POTLOK:  cpu time      1.5809: real time      1.5875


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.001278  1 .order   -0.001275   -0.001742   -0.000807
  (g-gl).g = 0.558E-02      g.g   = 0.519E-02  gl.gl    = 0.595E-02
 g(Force)  = 0.519E-02   g(Stress)= 0.000E+00 ortho     = 0.895E-04
 gamma     =   0.93842
 trial     =   0.33047
 opt step  =   0.61565  (harmonic =   0.61565) maximal distance =0.00856833
 next E    = -2156.843649   (d E  =  -0.00162)


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


    WAVPRE:  cpu time      0.0200: real time      0.0900
    FEWALD:  cpu time      0.0105: real time      0.0106
    ORTHCH:  cpu time      0.6348: real time      0.6377
    POTLOK:  cpu time      1.5783: real time      1.5847
    EDDIAG:  cpu time     81.5037: real time     81.9481
    CHARGE:  cpu time      0.2208: real time      0.2218
 writing wavefunctions
     LOOP+:  cpu time   3595.5940: real time   3622.6121


--------------------------------------- Ionic step       17  -------------------------------------------




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


    POTLOK:  cpu time      2.1061: real time      2.1172
    SETDIJ:  cpu time      2.0607: real time      2.0697
    TRIAL :  cpu time     87.4812: real time     88.0146
    CORREC:  cpu time     83.4642: real time     83.8766
    CHARGE:  cpu time      0.2286: real time      0.2296
    --------------------------------------------
      LOOP:  cpu time    175.3554: real time    176.3226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9207963E-01  (-0.7588039E-01)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4771727 magnetization       2.2113894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27393.16785303
  -exchange      EXHF   =      4799.12845024
  -V(xc)+E(xc)   XCENC  =      1949.68865993
  PAW double counting   =    316917.84706047  -316087.28108988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11006.20459668
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.75122339 eV

  energy without entropy =    -2156.75122339  energy(sigma->0) =    -2156.75122339
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0569: real time      0.0573
    SETDIJ:  cpu time      1.5214: real time      1.5278
    TRIAL :  cpu time    104.8383: real time    105.3745
    CORREC:  cpu time     83.6157: real time     84.0534
    CHARGE:  cpu time      0.2250: real time      0.2262
    --------------------------------------------
      LOOP:  cpu time    190.2689: real time    191.2535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7588045E-01  (-0.1415868E-01)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4775419 magnetization       2.2111056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27395.04403983
  -exchange      EXHF   =      4799.14384362
  -V(xc)+E(xc)   XCENC  =      1949.69848861
  PAW double counting   =    316939.63736598  -316109.05667167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.44423611
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82710384 eV

  energy without entropy =    -2156.82710384  energy(sigma->0) =    -2156.82710384
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0564
    SETDIJ:  cpu time      1.5200: real time      1.5260
    TRIAL :  cpu time     88.5953: real time     89.0531
    CORREC:  cpu time     83.6250: real time     84.0398
    CHARGE:  cpu time      0.2227: real time      0.2238
    --------------------------------------------
      LOOP:  cpu time    174.0257: real time    174.9079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1415862E-01  (-0.1886400E-02)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4776771 magnetization       2.2109843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27394.51159137
  -exchange      EXHF   =      4799.13041110
  -V(xc)+E(xc)   XCENC  =      1949.68950718
  PAW double counting   =    316951.78527586  -316121.21300899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.96000180
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84126246 eV

  energy without entropy =    -2156.84126246  energy(sigma->0) =    -2156.84126246
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0567
    SETDIJ:  cpu time      1.5228: real time      1.5286
    TRIAL :  cpu time     83.9481: real time     84.3659
    CORREC:  cpu time     83.5963: real time     84.0115
    CHARGE:  cpu time      0.2233: real time      0.2243
    --------------------------------------------
      LOOP:  cpu time    169.3480: real time    170.1909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1886401E-02  (-0.3567036E-03)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4779943 magnetization       2.2111081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27394.44446829
  -exchange      EXHF   =      4799.13947475
  -V(xc)+E(xc)   XCENC  =      1949.69286586
  PAW double counting   =    316951.21476092  -316120.63488397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.04904370
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84314886 eV

  energy without entropy =    -2156.84314886  energy(sigma->0) =    -2156.84314886
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0557
    SETDIJ:  cpu time      1.5187: real time      1.5245
    TRIAL :  cpu time     83.9516: real time     84.3614
    CORREC:  cpu time    124.0045: real time    127.8561
    CHARGE:  cpu time      1.4498: real time      1.4567
    --------------------------------------------
      LOOP:  cpu time    210.9810: real time    215.2676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3567030E-03  (-0.9178328E-04)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4778857 magnetization       2.2111147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27394.50368358
  -exchange      EXHF   =      4799.14513576
  -V(xc)+E(xc)   XCENC  =      1949.69527042
  PAW double counting   =    316949.38218867  -316118.80651048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.99405192
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84350556 eV

  energy without entropy =    -2156.84350556  energy(sigma->0) =    -2156.84350556
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0553
    SETDIJ:  cpu time      1.5187: real time      1.5248
    TRIAL :  cpu time     83.7604: real time     84.2033
    CORREC:  cpu time     84.6175: real time     85.0429
    CHARGE:  cpu time      0.2227: real time      0.2241
    --------------------------------------------
      LOOP:  cpu time    170.1755: real time    171.0599

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9178316E-04  (-0.3199362E-04)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4778418 magnetization       2.2111026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27394.49129542
  -exchange      EXHF   =      4799.14431331
  -V(xc)+E(xc)   XCENC  =      1949.69449017
  PAW double counting   =    316948.27368543  -316117.69675214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.00618426
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84359735 eV

  energy without entropy =    -2156.84359735  energy(sigma->0) =    -2156.84359735
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      1.9808: real time      1.9901
    SETDIJ:  cpu time      2.1399: real time      2.1497
    TRIAL :  cpu time     84.2623: real time     84.7113
    CORREC:  cpu time     83.7921: real time     84.2259
    CHARGE:  cpu time      0.2296: real time      0.2307
    --------------------------------------------
      LOOP:  cpu time    172.4166: real time    173.3223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3199361E-04  (-0.1421204E-04)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4778572 magnetization       2.2110907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27394.48242691
  -exchange      EXHF   =      4799.14384896
  -V(xc)+E(xc)   XCENC  =      1949.69409341
  PAW double counting   =    316948.18295943  -316117.60630119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.01394860
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84362934 eV

  energy without entropy =    -2156.84362934  energy(sigma->0) =    -2156.84362934
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0555
    SETDIJ:  cpu time      1.5228: real time      1.5295
    TRIAL :  cpu time     83.9412: real time     84.3719
    CORREC:  cpu time     83.7631: real time     84.1999
    CHARGE:  cpu time      0.2224: real time      0.2237
    --------------------------------------------
      LOOP:  cpu time    169.5057: real time    170.3938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1421210E-04  (-0.6809380E-05)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4778637 magnetization       2.2110779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27394.48375274
  -exchange      EXHF   =      4799.14440071
  -V(xc)+E(xc)   XCENC  =      1949.69428886
  PAW double counting   =    316948.36981377  -316117.79362564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.01291408
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84364355 eV

  energy without entropy =    -2156.84364355  energy(sigma->0) =    -2156.84364355
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0557
    SETDIJ:  cpu time      1.5212: real time      1.5273
    TRIAL :  cpu time     84.5258: real time     84.9696
    CORREC:  cpu time     83.7232: real time     84.1573
    CHARGE:  cpu time      0.2219: real time      0.2229
    --------------------------------------------
      LOOP:  cpu time    170.0485: real time    170.9453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6809189E-05  (-0.3488110E-05)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4778902 magnetization       2.2110754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27394.48136793
  -exchange      EXHF   =      4799.14465747
  -V(xc)+E(xc)   XCENC  =      1949.69434179
  PAW double counting   =    316948.44636146  -316117.86985205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.01593666
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84365036 eV

  energy without entropy =    -2156.84365036  energy(sigma->0) =    -2156.84365036
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0554
    SETDIJ:  cpu time      1.5207: real time      1.5272
    TRIAL :  cpu time     87.9146: real time     88.3702
    CORREC:  cpu time     83.7061: real time     84.1751
    CHARGE:  cpu time      0.2239: real time      0.2250
    --------------------------------------------
      LOOP:  cpu time    173.4323: real time    174.3670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3488241E-05  (-0.1918663E-05)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4778964 magnetization       2.2110690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27394.48071661
  -exchange      EXHF   =      4799.14466871
  -V(xc)+E(xc)   XCENC  =      1949.69433011
  PAW double counting   =    316948.30711434  -316117.73093494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.01626102
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84365385 eV

  energy without entropy =    -2156.84365385  energy(sigma->0) =    -2156.84365385
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0561
    SETDIJ:  cpu time      1.5206: real time      1.5266
    TRIAL :  cpu time     84.1009: real time     84.5139
    CORREC:  cpu time     83.5908: real time     84.0635
    CHARGE:  cpu time      0.2217: real time      0.2229
    --------------------------------------------
      LOOP:  cpu time    169.4911: real time    170.3864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1918633E-05  (-0.1376264E-05)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4778817 magnetization       2.2110557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27394.48111083
  -exchange      EXHF   =      4799.14459225
  -V(xc)+E(xc)   XCENC  =      1949.69430463
  PAW double counting   =    316948.21374157  -316117.63773397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.01559499
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84365577 eV

  energy without entropy =    -2156.84365577  energy(sigma->0) =    -2156.84365577
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0553
    SETDIJ:  cpu time      1.5191: real time      1.5253
    TRIAL :  cpu time     84.1933: real time     84.6569
    CORREC:  cpu time     83.7505: real time     84.1955
    CHARGE:  cpu time      0.2245: real time      0.2256
    --------------------------------------------
      LOOP:  cpu time    169.7435: real time    170.6825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1376324E-05  (-0.1719687E-05)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4778836 magnetization       2.2110415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27394.48049220
  -exchange      EXHF   =      4799.14444940
  -V(xc)+E(xc)   XCENC  =      1949.69424927
  PAW double counting   =    316948.19635511  -316117.62012881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.01623547
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84365715 eV

  energy without entropy =    -2156.84365715  energy(sigma->0) =    -2156.84365715
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0532: real time      0.0536
    SETDIJ:  cpu time      1.5179: real time      1.5238
    TRIAL :  cpu time     93.1310: real time     93.6442
    CORREC:  cpu time     83.6119: real time     84.0484
    CHARGE:  cpu time      0.2207: real time      0.2218
    --------------------------------------------
      LOOP:  cpu time    178.5359: real time    179.5050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1719813E-05  (-0.2650693E-05)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4779050 magnetization       2.2110254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27394.48139561
  -exchange      EXHF   =      4799.14436259
  -V(xc)+E(xc)   XCENC  =      1949.69424650
  PAW double counting   =    316948.22693324  -316117.65075434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.01519680
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84365887 eV

  energy without entropy =    -2156.84365887  energy(sigma->0) =    -2156.84365887
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0547
    SETDIJ:  cpu time      1.5222: real time      1.5281
    TRIAL :  cpu time     85.0274: real time     85.4761
    CORREC:  cpu time     86.1925: real time     86.6254
    CHARGE:  cpu time      0.2207: real time      0.2217
    --------------------------------------------
      LOOP:  cpu time    173.0183: real time    173.9193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2650406E-05  (-0.3823633E-05)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4779019 magnetization       2.2109927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27394.48332889
  -exchange      EXHF   =      4799.14425182
  -V(xc)+E(xc)   XCENC  =      1949.69426474
  PAW double counting   =    316948.23909810  -316117.66320289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.01288995
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84366152 eV

  energy without entropy =    -2156.84366152  energy(sigma->0) =    -2156.84366152
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0548
    SETDIJ:  cpu time      1.5195: real time      1.5251
    TRIAL :  cpu time     84.1322: real time     84.5549
    CORREC:  cpu time     83.6318: real time     84.0456
    CHARGE:  cpu time      0.2206: real time      0.2218
    --------------------------------------------
      LOOP:  cpu time    169.5596: real time    170.4153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3823667E-05  (-0.4184267E-05)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4778984 magnetization       2.2109711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27394.48430667
  -exchange      EXHF   =      4799.14400331
  -V(xc)+E(xc)   XCENC  =      1949.69421949
  PAW double counting   =    316948.18752424  -316117.61139460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.01185668
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84366534 eV

  energy without entropy =    -2156.84366534  energy(sigma->0) =    -2156.84366534
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0541: real time      0.0544
    SETDIJ:  cpu time      1.5218: real time      1.5280
    TRIAL :  cpu time     84.0144: real time     84.4358
    CORREC:  cpu time     83.8301: real time     84.2648
    CHARGE:  cpu time      0.2199: real time      0.2219
    --------------------------------------------
      LOOP:  cpu time    169.6415: real time    170.5186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4184152E-05  (-0.3280257E-05)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4778979 magnetization       2.2109690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27394.48526576
  -exchange      EXHF   =      4799.14367023
  -V(xc)+E(xc)   XCENC  =      1949.69414089
  PAW double counting   =    316948.19489893  -316117.61888528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.01037410
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84366952 eV

  energy without entropy =    -2156.84366952  energy(sigma->0) =    -2156.84366952
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0546: real time      0.0550
    SETDIJ:  cpu time      1.5228: real time      1.5285
    TRIAL :  cpu time     84.1689: real time     84.6011
    CORREC:  cpu time     83.8584: real time     84.2777
    CHARGE:  cpu time      0.2200: real time      0.2211
    --------------------------------------------
      LOOP:  cpu time    169.8363: real time    170.6975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3280229E-05  (-0.2139107E-05)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4778899 magnetization       2.2109709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27394.48675882
  -exchange      EXHF   =      4799.14355372
  -V(xc)+E(xc)   XCENC  =      1949.69414516
  PAW double counting   =    316948.24678802  -316117.67109055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.00845589
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84367280 eV

  energy without entropy =    -2156.84367280  energy(sigma->0) =    -2156.84367280
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0552
    SETDIJ:  cpu time      1.5225: real time      1.5283
    TRIAL :  cpu time     84.0226: real time     84.4713
    CORREC:  cpu time     83.9063: real time     84.3275
    CHARGE:  cpu time      0.2237: real time      0.2247
    --------------------------------------------
      LOOP:  cpu time    169.7310: real time    170.6199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2139069E-05  (-0.1353438E-05)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4778964 magnetization       2.2109787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27394.48602211
  -exchange      EXHF   =      4799.14351533
  -V(xc)+E(xc)   XCENC  =      1949.69414830
  PAW double counting   =    316948.23676593  -316117.66096693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.00926102
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84367494 eV

  energy without entropy =    -2156.84367494  energy(sigma->0) =    -2156.84367494
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0547: real time      0.0551
    SETDIJ:  cpu time      1.5220: real time      1.5282
    TRIAL :  cpu time     84.2732: real time     84.7190
    CORREC:  cpu time     83.5775: real time     83.9869
    CHARGE:  cpu time      0.2208: real time      0.2218
    --------------------------------------------
      LOOP:  cpu time    169.6493: real time    170.5239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1353435E-05  (-0.8747367E-06)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4779101 magnetization       2.2109916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27394.48489375
  -exchange      EXHF   =      4799.14346752
  -V(xc)+E(xc)   XCENC  =      1949.69414660
  PAW double counting   =    316948.16705577  -316117.59129286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.01030513
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84367630 eV

  energy without entropy =    -2156.84367630  energy(sigma->0) =    -2156.84367630
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0540: real time      0.0543
    SETDIJ:  cpu time      1.5215: real time      1.5272
    TRIAL :  cpu time     84.3887: real time     84.8057
    CORREC:  cpu time     83.7957: real time     84.2102
    EDDIAG:  cpu time     81.7534: real time     82.1485
    CHARGE:  cpu time      0.2476: real time      0.2486
    --------------------------------------------
      LOOP:  cpu time    251.7726: real time    253.0184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8749330E-06  (-0.6633505E-06)
 number of electron    1125.0000045 magnetization       3.0000000
 augmentation part      144.4779128 magnetization       2.2110043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42077.14574460
  -Hartree energ DENC   =    -27394.48507388
  -exchange      EXHF   =      4799.14345185
  -V(xc)+E(xc)   XCENC  =      1949.69417346
  PAW double counting   =    316948.11488350  -316117.53932317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.00994147
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84367717 eV

  energy without entropy =    -2156.84367717  energy(sigma->0) =    -2156.84367717
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9034


 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  -6.4443       2  -6.3513       3  -6.4220       4  -6.3613       5  -6.4165
       6  -6.3805       7  -6.3758       8  -6.3903       9  -6.4229      10  -6.3656
      11  -6.3996      12  -6.3664      13  -6.4134      14  -6.1991      15  -6.4010
      16  -6.4095      17 -69.3392      18 -69.3976      19 -69.3900      20 -69.3682
      21 -69.4037      22 -69.4020      23 -69.3817      24 -69.4160      25 -69.3893
      26 -69.4156      27 -69.3777      28 -69.4008      29 -69.3935      30 -69.4178
      31 -69.4148      32 -84.0318      33 -84.0515      34 -84.0282      35 -84.0410
      36 -84.0340      37 -84.0131      38 -84.0189      39 -84.0110      40 -84.0159
      41 -84.0325      42 -84.0270      43 -84.0138      44 -83.8798      45 -84.0123
      46 -84.0316      47 -84.0182      48 -83.9908      49 -83.9765      50 -84.0214
      51 -84.0237      52 -84.0274      53 -83.9572      54 -84.0141      55 -84.0197
      56 -84.0251      57 -84.0296      58 -84.0371      59 -84.0158      60 -84.0048
      61 -84.0011      62 -84.0239      63 -84.0169      64 -83.6909      65 -83.6354
      66 -83.6835      67 -83.6945      68 -83.6876      69 -83.6744      70 -83.6894
      71 -83.6715      72 -83.6868      73 -83.6654      74 -83.7046      75 -83.6892
      76 -83.6864      77 -83.6690      78 -83.6776      79 -83.6744      80 -64.7158
      81 -64.7646      82 -64.7571      83 -64.7541      84 -64.6541      85 -64.7603
      86 -64.7670      87 -64.7523      88 -64.7617      89 -64.7596      90 -64.7635
      91 -64.7404      92 -64.7676      93 -64.7499      94 -64.7603      95 -64.7460
      96 -65.5753      97 -65.5382      98 -65.5695      99 -65.5763     100 -65.5748
     101 -65.5655     102 -65.5729     103 -65.5710     104 -65.5751     105 -65.5648
     106 -65.6202     107 -65.5664     108 -65.5711     109 -65.5483     110 -65.5773
     111 -65.5755     112 -64.6351     113 -64.7090     114 -64.6422     115 -64.6339
     116 -64.6591     117 -64.6258     118 -64.6354     119 -64.6520     120 -64.6456
     121 -64.6537     122 -64.6529     123 -64.6558     124 -64.6362     125 -64.6238
     126 -64.6400     127 -64.6450     128 -65.4789     129 -65.4300     130 -65.4492
     131 -65.4620     132 -65.4464     133 -65.4353     134 -65.4522     135 -65.4350
     136 -65.4439     137 -65.4378     138 -65.4809     139 -65.4564     140 -65.4568
     141 -65.4389     142 -65.4146     143 -65.4318     144 -64.7089     145 -64.3737
     146 -64.4208     147 -64.4256     148 -64.4287     149 -64.4114     150 -64.4259
     151 -64.4055     152 -64.4252     153 -64.4115     154 -64.4646     155 -64.4238
     156 -64.4207     157 -64.4023     158 -64.4337     159 -64.4082     160 -65.4538
     161 -65.4732     162 -65.4513     163 -65.4245     164 -65.4432     165 -65.4321
     166 -65.4331     167 -65.4386     168 -65.4625     169 -65.4432     170 -65.4436
     171 -65.4318     172 -65.4057     173 -65.4169     174 -65.4459     175 -65.4359
     176 -64.3976     177 -64.3801     178 -64.6978     179 -64.4028     180 -64.4011
     181 -64.3830     182 -64.4084     183 -64.3967     184 -64.4621     185 -64.3790
     186 -64.3995     187 -64.3920     188 -64.4006     189 -64.3818     190 -64.3925
     191 -64.3856     192 -65.5378     193 -65.5301     194 -65.5183     195 -65.5254
     196 -65.5234     197 -65.5098     198 -65.5250     199 -65.5184     200 -65.5343
     201 -65.5628     202 -65.5255     203 -65.5127     204 -65.5215     205 -65.4479
     206 -65.5198     207 -65.5261     208 -41.6777



 E-fermi :  -0.8808     XC(G=0):  -6.7123     alpha+bet : -9.1957

 Fermi energy:        -1.5371934561

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7889      1.00000
      2     -23.7625      1.00000
      3     -23.7514      1.00000
      4     -23.7504      1.00000
      5     -23.6379      1.00000
      6     -23.6250      1.00000
      7     -23.6149      1.00000
      8     -23.6102      1.00000
      9     -23.3714      1.00000
     10     -23.3417      1.00000
     11     -23.3338      1.00000
     12     -23.3167      1.00000
     13     -23.3038      1.00000
     14     -23.2849      1.00000
     15     -23.2707      1.00000
     16     -23.2528      1.00000
     17     -23.0694      1.00000
     18     -23.0451      1.00000
     19     -23.0308      1.00000
     20     -23.0185      1.00000
     21     -23.0151      1.00000
     22     -23.0112      1.00000
     23     -22.9988      1.00000
     24     -22.9938      1.00000
     25     -22.9924      1.00000
     26     -22.9782      1.00000
     27     -22.9626      1.00000
     28     -22.9575      1.00000
     29     -22.6261      1.00000
     30     -22.5919      1.00000
     31     -22.5751      1.00000
     32     -22.5544      1.00000
     33     -22.4574      1.00000
     34     -22.3885      1.00000
     35     -22.3715      1.00000
     36     -22.3579      1.00000
     37     -22.3493      1.00000
     38     -22.3285      1.00000
     39     -22.3153      1.00000
     40     -22.3090      1.00000
     41     -22.2982      1.00000
     42     -22.2957      1.00000
     43     -22.2791      1.00000
     44     -22.2676      1.00000
     45     -21.8508      1.00000
     46     -21.8493      1.00000
     47     -21.8299      1.00000
     48     -21.8276      1.00000
     49     -21.8265      1.00000
     50     -21.8228      1.00000
     51     -21.8203      1.00000
     52     -21.8183      1.00000
     53     -21.8139      1.00000
     54     -21.8123      1.00000
     55     -21.8110      1.00000
     56     -21.8090      1.00000
     57     -21.8051      1.00000
     58     -21.8001      1.00000
     59     -21.7975      1.00000
     60     -21.7956      1.00000
     61     -21.7935      1.00000
     62     -21.7912      1.00000
     63     -21.7822      1.00000
     64     -21.7796      1.00000
     65     -21.7385      1.00000
     66     -21.5464      1.00000
     67     -21.5047      1.00000
     68     -21.4896      1.00000
     69     -21.4866      1.00000
     70     -21.4685      1.00000
     71     -21.4148      1.00000
     72     -21.4017      1.00000
     73     -21.3924      1.00000
     74     -21.3721      1.00000
     75     -21.3716      1.00000
     76     -21.3592      1.00000
     77     -21.3557      1.00000
     78     -21.3517      1.00000
     79     -21.3456      1.00000
     80     -21.2645      1.00000
     81     -21.2343      1.00000
     82     -21.1785      1.00000
     83     -21.1387      1.00000
     84     -21.1211      1.00000
     85     -21.1018      1.00000
     86     -21.0961      1.00000
     87     -21.0800      1.00000
     88     -21.0615      1.00000
     89     -21.0587      1.00000
     90     -21.0427      1.00000
     91     -21.0350      1.00000
     92     -21.0192      1.00000
     93     -21.0058      1.00000
     94     -20.9954      1.00000
     95     -20.9905      1.00000
     96     -20.9871      1.00000
     97     -20.9812      1.00000
     98     -20.9769      1.00000
     99     -20.9612      1.00000
    100     -20.9512      1.00000
    101     -20.9491      1.00000
    102     -20.9441      1.00000
    103     -20.9380      1.00000
    104     -20.9359      1.00000
    105     -20.9292      1.00000
    106     -20.9278      1.00000
    107     -20.9212      1.00000
    108     -20.9204      1.00000
    109     -20.9001      1.00000
    110     -20.8956      1.00000
    111     -20.8834      1.00000
    112     -20.8610      1.00000
    113     -20.7717      1.00000
    114     -20.7462      1.00000
    115     -20.7407      1.00000
    116     -20.7338      1.00000
    117     -20.7267      1.00000
    118     -20.7186      1.00000
    119     -20.7152      1.00000
    120     -20.7101      1.00000
    121     -20.6385      1.00000
    122     -20.5575      1.00000
    123     -20.5513      1.00000
    124     -20.5506      1.00000
    125     -20.5494      1.00000
    126     -20.5434      1.00000
    127     -20.5395      1.00000
    128     -20.5352      1.00000
    129     -13.7324      1.00000
    130     -13.7107      1.00000
    131     -13.7080      1.00000
    132     -13.7067      1.00000
    133     -13.7061      1.00000
    134     -13.6990      1.00000
    135     -13.6980      1.00000
    136     -13.6912      1.00000
    137     -13.6904      1.00000
    138     -13.6896      1.00000
    139     -13.6840      1.00000
    140     -13.6812      1.00000
    141     -13.6802      1.00000
    142     -13.6776      1.00000
    143     -13.6739      1.00000
    144     -13.6723      1.00000
    145     -13.6692      1.00000
    146     -13.6680      1.00000
    147     -13.6659      1.00000
    148     -13.6608      1.00000
    149     -13.6598      1.00000
    150     -13.6593      1.00000
    151     -13.6541      1.00000
    152     -13.6502      1.00000
    153     -13.6467      1.00000
    154     -13.6453      1.00000
    155     -13.6423      1.00000
    156     -13.6409      1.00000
    157     -13.6400      1.00000
    158     -13.6348      1.00000
    159     -13.6334      1.00000
    160     -13.6317      1.00000
    161     -13.6289      1.00000
    162     -13.6282      1.00000
    163     -13.6251      1.00000
    164     -13.6198      1.00000
    165     -13.6184      1.00000
    166     -13.6174      1.00000
    167     -13.6064      1.00000
    168     -13.5972      1.00000
    169     -13.5946      1.00000
    170     -13.5859      1.00000
    171     -13.5818      1.00000
    172     -13.5812      1.00000
    173     -13.5733      1.00000
    174     -13.4983      1.00000
    175     -13.4760      1.00000
    176     -13.4289      1.00000
    177     -11.7978      1.00000
    178     -11.6833      1.00000
    179     -11.6173      1.00000
    180     -11.5810      1.00000
    181     -11.1976      1.00000
    182     -11.1927      1.00000
    183     -11.0743      1.00000
    184     -11.0651      1.00000
    185     -11.0221      1.00000
    186     -10.9462      1.00000
    187     -10.9407      1.00000
    188     -10.8981      1.00000
    189     -10.8939      1.00000
    190     -10.8313      1.00000
    191     -10.7949      1.00000
    192     -10.7369      1.00000
    193     -10.3968      1.00000
    194     -10.3633      1.00000
    195     -10.3139      1.00000
    196     -10.3007      1.00000
    197     -10.2627      1.00000
    198     -10.2239      1.00000
    199     -10.1804      1.00000
    200     -10.1507      1.00000
    201     -10.0728      1.00000
    202     -10.0491      1.00000
    203     -10.0201      1.00000
    204     -10.0105      1.00000
    205      -9.4639      1.00000
    206      -9.2820      1.00000
    207      -9.1627      1.00000
    208      -9.1455      1.00000
    209      -9.1275      1.00000
    210      -9.1113      1.00000
    211      -9.0922      1.00000
    212      -9.0830      1.00000
    213      -9.0713      1.00000
    214      -9.0289      1.00000
    215      -9.0076      1.00000
    216      -8.9000      1.00000
    217      -8.8644      1.00000
    218      -8.7163      1.00000
    219      -8.6592      1.00000
    220      -8.6305      1.00000
    221      -8.5022      1.00000
    222      -8.4136      1.00000
    223      -8.3076      1.00000
    224      -8.2604      1.00000
    225      -8.2379      1.00000
    226      -8.2310      1.00000
    227      -8.2150      1.00000
    228      -8.2127      1.00000
    229      -8.1950      1.00000
    230      -8.1927      1.00000
    231      -8.1822      1.00000
    232      -8.1518      1.00000
    233      -8.1258      1.00000
    234      -8.1029      1.00000
    235      -8.0882      1.00000
    236      -8.0735      1.00000
    237      -8.0505      1.00000
    238      -8.0331      1.00000
    239      -8.0265      1.00000
    240      -8.0057      1.00000
    241      -7.9837      1.00000
    242      -7.9619      1.00000
    243      -7.9456      1.00000
    244      -7.9108      1.00000
    245      -7.8544      1.00000
    246      -7.8405      1.00000
    247      -7.8299      1.00000
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    250      -7.7614      1.00000
    251      -7.7569      1.00000
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    253      -7.6818      1.00000
    254      -7.6658      1.00000
    255      -7.6549      1.00000
    256      -7.6330      1.00000
    257      -7.5833      1.00000
    258      -7.3043      1.00000
    259      -7.1210      1.00000
    260      -7.0413      1.00000
    261      -7.0299      1.00000
    262      -7.0228      1.00000
    263      -7.0086      1.00000
    264      -7.0057      1.00000
    265      -6.9912      1.00000
    266      -6.9805      1.00000
    267      -6.9712      1.00000
    268      -6.9694      1.00000
    269      -6.9506      1.00000
    270      -6.8867      1.00000
    271      -6.8803      1.00000
    272      -6.8388      1.00000
    273      -6.8319      1.00000
    274      -6.8281      1.00000
    275      -6.8181      1.00000
    276      -6.8140      1.00000
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    279      -6.7469      1.00000
    280      -6.6821      1.00000
    281      -6.6726      1.00000
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    285      -6.6263      1.00000
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    287      -6.5998      1.00000
    288      -6.5476      1.00000
    289      -6.5301      1.00000
    290      -6.5223      1.00000
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    292      -6.4935      1.00000
    293      -6.4908      1.00000
    294      -6.4567      1.00000
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    296      -6.4207      1.00000
    297      -6.3988      1.00000
    298      -6.3759      1.00000
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    300      -6.3462      1.00000
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    311      -5.9939      1.00000
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    315      -5.8008      1.00000
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    559      -2.0512      1.00000
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    724      11.3397      0.00000
    725      11.3732      0.00000
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    728      11.4037      0.00000
    729      11.4096      0.00000
    730      11.4333      0.00000
    731      11.4770      0.00000
    732      11.4850      0.00000
    733      11.4996      0.00000
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    736      11.5559      0.00000
    737      11.5703      0.00000
    738      11.5769      0.00000
    739      11.5954      0.00000
    740      11.6064      0.00000
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    745      11.6852      0.00000
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    765      11.9474      0.00000
    766      11.9691      0.00000
    767      11.9954      0.00000
    768      12.0102      0.00000
 Fermi energy:        -0.8807556380

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7882      1.00000
      2     -23.7617      1.00000
      3     -23.7509      1.00000
      4     -23.7490      1.00000
      5     -23.6378      1.00000
      6     -23.6236      1.00000
      7     -23.6148      1.00000
      8     -23.6083      1.00000
      9     -23.3700      1.00000
     10     -23.3407      1.00000
     11     -23.3326      1.00000
     12     -23.3160      1.00000
     13     -23.3025      1.00000
     14     -23.2836      1.00000
     15     -23.2694      1.00000
     16     -23.2518      1.00000
     17     -23.0675      1.00000
     18     -23.0445      1.00000
     19     -23.0287      1.00000
     20     -23.0183      1.00000
     21     -23.0147      1.00000
     22     -23.0107      1.00000
     23     -22.9985      1.00000
     24     -22.9933      1.00000
     25     -22.9910      1.00000
     26     -22.9759      1.00000
     27     -22.9623      1.00000
     28     -22.9544      1.00000
     29     -22.6241      1.00000
     30     -22.5908      1.00000
     31     -22.5730      1.00000
     32     -22.5538      1.00000
     33     -22.4560      1.00000
     34     -22.3874      1.00000
     35     -22.3700      1.00000
     36     -22.3574      1.00000
     37     -22.3476      1.00000
     38     -22.3274      1.00000
     39     -22.3140      1.00000
     40     -22.3077      1.00000
     41     -22.2974      1.00000
     42     -22.2945      1.00000
     43     -22.2779      1.00000
     44     -22.2659      1.00000
     45     -21.8512      1.00000
     46     -21.8489      1.00000
     47     -21.8309      1.00000
     48     -21.8277      1.00000
     49     -21.8264      1.00000
     50     -21.8227      1.00000
     51     -21.8195      1.00000
     52     -21.8182      1.00000
     53     -21.8138      1.00000
     54     -21.8121      1.00000
     55     -21.8109      1.00000
     56     -21.8089      1.00000
     57     -21.8051      1.00000
     58     -21.8000      1.00000
     59     -21.7972      1.00000
     60     -21.7955      1.00000
     61     -21.7933      1.00000
     62     -21.7902      1.00000
     63     -21.7819      1.00000
     64     -21.7783      1.00000
     65     -21.7357      1.00000
     66     -21.5444      1.00000
     67     -21.5037      1.00000
     68     -21.4884      1.00000
     69     -21.4844      1.00000
     70     -21.4672      1.00000
     71     -21.4142      1.00000
     72     -21.4011      1.00000
     73     -21.3918      1.00000
     74     -21.3719      1.00000
     75     -21.3710      1.00000
     76     -21.3591      1.00000
     77     -21.3556      1.00000
     78     -21.3513      1.00000
     79     -21.3455      1.00000
     80     -21.2579      1.00000
     81     -21.2201      1.00000
     82     -21.1542      1.00000
     83     -21.1351      1.00000
     84     -21.1184      1.00000
     85     -21.0934      1.00000
     86     -21.0809      1.00000
     87     -21.0709      1.00000
     88     -21.0540      1.00000
     89     -21.0488      1.00000
     90     -21.0356      1.00000
     91     -21.0146      1.00000
     92     -21.0084      1.00000
     93     -21.0010      1.00000
     94     -20.9926      1.00000
     95     -20.9853      1.00000
     96     -20.9825      1.00000
     97     -20.9783      1.00000
     98     -20.9681      1.00000
     99     -20.9585      1.00000
    100     -20.9489      1.00000
    101     -20.9485      1.00000
    102     -20.9403      1.00000
    103     -20.9366      1.00000
    104     -20.9294      1.00000
    105     -20.9279      1.00000
    106     -20.9220      1.00000
    107     -20.9121      1.00000
    108     -20.8963      1.00000
    109     -20.8899      1.00000
    110     -20.8855      1.00000
    111     -20.8823      1.00000
    112     -20.7489      1.00000
    113     -20.7414      1.00000
    114     -20.7347      1.00000
    115     -20.7272      1.00000
    116     -20.7226      1.00000
    117     -20.7188      1.00000
    118     -20.7151      1.00000
    119     -20.7108      1.00000
    120     -20.6853      1.00000
    121     -20.5820      1.00000
    122     -20.5575      1.00000
    123     -20.5513      1.00000
    124     -20.5506      1.00000
    125     -20.5494      1.00000
    126     -20.5434      1.00000
    127     -20.5395      1.00000
    128     -20.5352      1.00000
    129     -13.7324      1.00000
    130     -13.7107      1.00000
    131     -13.7079      1.00000
    132     -13.7067      1.00000
    133     -13.7062      1.00000
    134     -13.6990      1.00000
    135     -13.6980      1.00000
    136     -13.6912      1.00000
    137     -13.6904      1.00000
    138     -13.6896      1.00000
    139     -13.6841      1.00000
    140     -13.6812      1.00000
    141     -13.6802      1.00000
    142     -13.6776      1.00000
    143     -13.6739      1.00000
    144     -13.6723      1.00000
    145     -13.6692      1.00000
    146     -13.6680      1.00000
    147     -13.6659      1.00000
    148     -13.6608      1.00000
    149     -13.6595      1.00000
    150     -13.6593      1.00000
    151     -13.6541      1.00000
    152     -13.6502      1.00000
    153     -13.6467      1.00000
    154     -13.6453      1.00000
    155     -13.6423      1.00000
    156     -13.6410      1.00000
    157     -13.6400      1.00000
    158     -13.6348      1.00000
    159     -13.6334      1.00000
    160     -13.6317      1.00000
    161     -13.6289      1.00000
    162     -13.6282      1.00000
    163     -13.6251      1.00000
    164     -13.6198      1.00000
    165     -13.6183      1.00000
    166     -13.6174      1.00000
    167     -13.6064      1.00000
    168     -13.5972      1.00000
    169     -13.5946      1.00000
    170     -13.5859      1.00000
    171     -13.5818      1.00000
    172     -13.5812      1.00000
    173     -13.5733      1.00000
    174     -13.4980      1.00000
    175     -13.4752      1.00000
    176     -13.4283      1.00000
    177     -11.7956      1.00000
    178     -11.6800      1.00000
    179     -11.6131      1.00000
    180     -11.5757      1.00000
    181     -11.1963      1.00000
    182     -11.1886      1.00000
    183     -11.0666      1.00000
    184     -11.0642      1.00000
    185     -11.0187      1.00000
    186     -10.9410      1.00000
    187     -10.9349      1.00000
    188     -10.8950      1.00000
    189     -10.8896      1.00000
    190     -10.8260      1.00000
    191     -10.7897      1.00000
    192     -10.7288      1.00000
    193     -10.3879      1.00000
    194     -10.3569      1.00000
    195     -10.3105      1.00000
    196     -10.2922      1.00000
    197     -10.2603      1.00000
    198     -10.2213      1.00000
    199     -10.1772      1.00000
    200     -10.1442      1.00000
    201     -10.0645      1.00000
    202     -10.0424      1.00000
    203     -10.0125      1.00000
    204     -10.0077      1.00000
    205      -9.4598      1.00000
    206      -9.2738      1.00000
    207      -9.1444      1.00000
    208      -9.1373      1.00000
    209      -9.1199      1.00000
    210      -9.0882      1.00000
    211      -9.0813      1.00000
    212      -9.0806      1.00000
    213      -9.0693      1.00000
    214      -9.0182      1.00000
    215      -9.0028      1.00000
    216      -8.8864      1.00000
    217      -8.8481      1.00000
    218      -8.7025      1.00000
    219      -8.6512      1.00000
    220      -8.6241      1.00000
    221      -8.4794      1.00000
    222      -8.4051      1.00000
    223      -8.3052      1.00000
    224      -8.2578      1.00000
    225      -8.2320      1.00000
    226      -8.2208      1.00000
    227      -8.2138      1.00000
    228      -8.1996      1.00000
    229      -8.1939      1.00000
    230      -8.1824      1.00000
    231      -8.1793      1.00000
    232      -8.1491      1.00000
    233      -8.1023      1.00000
    234      -8.0910      1.00000
    235      -8.0806      1.00000
    236      -8.0676      1.00000
    237      -8.0387      1.00000
    238      -8.0161      1.00000
    239      -7.9967      1.00000
    240      -7.9639      1.00000
    241      -7.9541      1.00000
    242      -7.9504      1.00000
    243      -7.8905      1.00000
    244      -7.8381      1.00000
    245      -7.8322      1.00000
    246      -7.7933      1.00000
    247      -7.7854      1.00000
    248      -7.7688      1.00000
    249      -7.7556      1.00000
    250      -7.6963      1.00000
    251      -7.6797      1.00000
    252      -7.6645      1.00000
    253      -7.6519      1.00000
    254      -7.6348      1.00000
    255      -7.5939      1.00000
    256      -7.2095      1.00000
    257      -7.0424      1.00000
    258      -7.0321      1.00000
    259      -7.0221      1.00000
    260      -7.0107      1.00000
    261      -7.0030      1.00000
    262      -6.9939      1.00000
    263      -6.9860      1.00000
    264      -6.9717      1.00000
    265      -6.9699      1.00000
    266      -6.9511      1.00000
    267      -6.9293      1.00000
    268      -6.8829      1.00000
    269      -6.8571      1.00000
    270      -6.8365      1.00000
    271      -6.8265      1.00000
    272      -6.8223      1.00000
    273      -6.8130      1.00000
    274      -6.8007      1.00000
    275      -6.7676      1.00000
    276      -6.7358      1.00000
    277      -6.6923      1.00000
    278      -6.6742      1.00000
    279      -6.6583      1.00000
    280      -6.6505      1.00000
    281      -6.6492      1.00000
    282      -6.6357      1.00000
    283      -6.6182      1.00000
    284      -6.5977      1.00000
    285      -6.5932      1.00000
    286      -6.5335      1.00000
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    288      -6.5118      1.00000
    289      -6.5013      1.00000
    290      -6.4958      1.00000
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    292      -6.4642      1.00000
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    294      -6.4135      1.00000
    295      -6.4088      1.00000
    296      -6.3931      1.00000
    297      -6.3582      1.00000
    298      -6.3434      1.00000
    299      -6.3300      1.00000
    300      -6.3291      1.00000
    301      -6.3173      1.00000
    302      -6.3018      1.00000
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    311      -5.9650      1.00000
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    315      -5.6792      1.00000
    316      -5.6323      1.00000
    317      -5.6286      1.00000
    318      -5.6072      1.00000
    319      -5.6025      1.00000
    320      -5.5886      1.00000
    321      -5.5611      1.00000
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    522      -2.6900      1.00000
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    544      -2.2988      1.00000
    545      -2.2767      1.00000
    546      -2.2193      1.00000
    547      -2.1930      1.00000
    548      -2.1787      1.00000
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    550      -2.1214      1.00000
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    552      -2.1113      1.00000
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    554      -2.0993      1.00000
    555      -2.0909      1.00000
    556      -2.0635      1.00000
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    558      -2.0226      1.00000
    559      -2.0093      1.00000
    560      -1.9843      1.00000
    561      -1.1377      1.00000
    562       4.4116      0.00000
    563       4.9221      0.00000
    564       5.0101      0.00000
    565       5.2251      0.00000
    566       5.5097      0.00000
    567       6.7378      0.00000
    568       6.7817      0.00000
    569       6.7888      0.00000
    570       6.8190      0.00000
    571       6.8400      0.00000
    572       6.9322      0.00000
    573       7.0167      0.00000
    574       7.0299      0.00000
    575       7.1019      0.00000
    576       7.1413      0.00000
    577       7.1719      0.00000
    578       7.2309      0.00000
    579       7.5208      0.00000
    580       7.8741      0.00000
    581       8.0087      0.00000
    582       8.0249      0.00000
    583       8.0461      0.00000
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    600       8.7672      0.00000
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    615       9.0674      0.00000
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    619       9.1517      0.00000
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    627       9.3556      0.00000
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    629       9.3758      0.00000
    630       9.4013      0.00000
    631       9.4137      0.00000
    632       9.4274      0.00000
    633       9.4357      0.00000
    634       9.4576      0.00000
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    636       9.5052      0.00000
    637       9.5289      0.00000
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    639       9.5618      0.00000
    640       9.5795      0.00000
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    644       9.6431      0.00000
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    719      11.2345      0.00000
    720      11.2370      0.00000
    721      11.2537      0.00000
    722      11.2857      0.00000
    723      11.3273      0.00000
    724      11.3494      0.00000
    725      11.3740      0.00000
    726      11.3900      0.00000
    727      11.3995      0.00000
    728      11.4126      0.00000
    729      11.4136      0.00000
    730      11.4458      0.00000
    731      11.4783      0.00000
    732      11.4870      0.00000
    733      11.5023      0.00000
    734      11.5052      0.00000
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    736      11.5604      0.00000
    737      11.5762      0.00000
    738      11.5800      0.00000
    739      11.5996      0.00000
    740      11.6105      0.00000
    741      11.6224      0.00000
    742      11.6392      0.00000
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    745      11.6896      0.00000
    746      11.6939      0.00000
    747      11.7000      0.00000
    748      11.7043      0.00000
    749      11.7315      0.00000
    750      11.7389      0.00000
    751      11.7463      0.00000
    752      11.7552      0.00000
    753      11.7929      0.00000
    754      11.8075      0.00000
    755      11.8220      0.00000
    756      11.8341      0.00000
    757      11.8496      0.00000
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    759      11.8801      0.00000
    760      11.8883      0.00000
    761      11.9135      0.00000
    762      11.9273      0.00000
    763      11.9302      0.00000
    764      11.9457      0.00000
    765      11.9492      0.00000
    766      11.9738      0.00000
    767      11.9943      0.00000
    768      12.0167      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
-14.249  -0.001  -0.016 -13.503  -0.001  -0.015   0.000   0.001
 -0.001 -14.266  -0.004  -0.001 -13.518  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.273  -0.015  -0.004 -13.525   0.001   0.001
-13.503  -0.001  -0.015 -12.791  -0.001  -0.013   0.000   0.001
 -0.001 -13.518  -0.004  -0.001 -12.805  -0.003  -0.001  -0.002
 -0.015  -0.004 -13.525  -0.013  -0.003 -12.811   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.249  -0.001  -0.016 -13.503  -0.001  -0.015   0.000   0.001
 -0.001 -14.266  -0.004  -0.001 -13.518  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.273  -0.015  -0.004 -13.525   0.001   0.001
-13.503  -0.001  -0.015 -12.791  -0.001  -0.013   0.000   0.001
 -0.001 -13.518  -0.004  -0.001 -12.805  -0.003  -0.001  -0.002
 -0.015  -0.004 -13.525  -0.013  -0.003 -12.811   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.885   0.052  -0.155  -0.838  -0.055   0.140   0.016   0.004   0.009   0.000   0.016  -0.005  -0.009
  0.052   2.755  -0.025  -0.055  -0.725   0.021  -0.051  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.155  -0.025   2.626   0.140   0.021  -0.602   0.025   0.004  -0.009  -0.005  -0.010  -0.027   0.009
 -0.838  -0.055   0.140   0.795   0.058  -0.123  -0.026   0.001  -0.007  -0.001  -0.015   0.004   0.007
 -0.055  -0.725   0.021   0.058   0.700  -0.016   0.076  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.140   0.021  -0.602  -0.123  -0.016   0.583  -0.037   0.001   0.009   0.004   0.008   0.022  -0.007
  0.016  -0.051   0.025  -0.026   0.076  -0.037   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.009  -0.007   0.005   0.009  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.001  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.007   0.010  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -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
 -0.001  -0.001   0.000   0.002   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.006
    4        0.025   5.959   0.028   6.012
    5        0.023   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.009
    7        0.024   5.959   0.028   6.011
    8        0.024   5.957   0.027   6.009
    9        0.024   5.957   0.027   6.007
   10        0.024   5.958   0.028   6.009
   11        0.024   5.958   0.027   6.009
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.006
   14        0.026   5.963   0.031   6.020
   15        0.024   5.957   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.476   0.000   0.884
   19        0.408   0.476   0.000   0.884
   20        0.410   0.478   0.000   0.888
   21        0.408   0.476   0.000   0.884
   22        0.408   0.476   0.000   0.884
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.476   0.000   0.885
   26        0.409   0.477   0.000   0.886
   27        0.409   0.478   0.000   0.887
   28        0.408   0.475   0.000   0.883
   29        0.408   0.475   0.000   0.883
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.669   1.044   0.000   1.713
   33        0.668   1.042   0.000   1.710
   34        0.670   1.046   0.000   1.716
   35        0.667   1.038   0.000   1.705
   36        0.669   1.043   0.000   1.711
   37        0.670   1.045   0.000   1.714
   38        0.670   1.045   0.000   1.714
   39        0.670   1.045   0.000   1.715
   40        0.670   1.048   0.000   1.718
   41        0.669   1.044   0.000   1.713
   42        0.669   1.043   0.000   1.712
   43        0.670   1.045   0.000   1.715
   44        0.674   1.052   0.000   1.726
   45        0.669   1.045   0.000   1.714
   46        0.669   1.044   0.000   1.713
   47        0.669   1.044   0.000   1.714
   48        0.673   1.050   0.000   1.723
   49        0.674   1.048   0.000   1.722
   50        0.671   1.044   0.000   1.715
   51        0.670   1.042   0.000   1.712
   52        0.670   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.044   0.000   1.715
   55        0.671   1.045   0.000   1.715
   56        0.671   1.045   0.000   1.716
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.045   0.000   1.716
   60        0.671   1.045   0.000   1.715
   61        0.670   1.044   0.000   1.714
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.715
   64        0.675   1.050   0.000   1.725
   65        0.673   1.046   0.000   1.719
   66        0.672   1.042   0.000   1.714
   67        0.671   1.041   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.050   0.000   1.725
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.714
   77        0.672   1.042   0.000   1.714
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.648   0.000   5.204
   85        1.551   3.700   0.000   5.251
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.699   0.000   5.250
   89        1.550   3.699   0.000   5.249
   90        1.551   3.700   0.000   5.251
   91        1.550   3.697   0.000   5.247
   92        1.550   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.291
   97        1.552   3.736   0.000   5.289
   98        1.551   3.734   0.000   5.285
   99        1.550   3.732   0.000   5.282
  100        1.551   3.733   0.000   5.284
  101        1.551   3.734   0.000   5.284
  102        1.551   3.734   0.000   5.285
  103        1.551   3.734   0.000   5.285
  104        1.551   3.733   0.000   5.284
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.286
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.284
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.551   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.258
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.261
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.258
  120        1.552   3.707   0.000   5.259
  121        1.551   3.705   0.000   5.256
  122        1.552   3.706   0.000   5.258
  123        1.552   3.707   0.000   5.259
  124        1.552   3.705   0.000   5.256
  125        1.552   3.707   0.000   5.258
  126        1.551   3.705   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.307
  129        1.549   3.749   0.000   5.298
  130        1.550   3.753   0.000   5.303
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.305
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.752   0.000   5.302
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.305
  144        1.558   3.634   0.000   5.192
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.244
  153        1.553   3.691   0.000   5.244
  154        1.554   3.693   0.000   5.247
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.244
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.732   0.000   5.286
  162        1.555   3.732   0.000   5.288
  163        1.554   3.731   0.000   5.286
  164        1.555   3.733   0.000   5.287
  165        1.555   3.734   0.000   5.289
  166        1.555   3.734   0.000   5.289
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.553   3.699   0.000   5.252
  178        1.557   3.639   0.000   5.196
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.697   0.000   5.251
  183        1.554   3.699   0.000   5.253
  184        1.554   3.699   0.000   5.253
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.251
  189        1.553   3.697   0.000   5.251
  190        1.553   3.698   0.000   5.252
  191        1.554   3.698   0.000   5.252
  192        1.554   3.740   0.000   5.293
  193        1.554   3.740   0.000   5.293
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.553   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.742   0.000   5.296
  200        1.554   3.742   0.000   5.296
  201        1.553   3.743   0.000   5.296
  202        1.554   3.740   0.000   5.294
  203        1.554   3.741   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.453   0.688   5.976   7.117
--------------------------------------------------
tot        237.888 629.195   6.417 873.500



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45        0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.003   0.000   0.005
   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        0.007   0.059   0.000   0.066
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.033   0.000   0.038
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000  -0.000   0.000  -0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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   0.000   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        0.004   0.009   0.000   0.013
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000  -0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191        0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000  -0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000  -0.000   0.000  -0.000
  208        0.009   0.047   2.646   2.702
--------------------------------------------------
tot          0.039   0.197   2.645   2.881

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    151.8177: real time    152.5941
    FORNL :  cpu time      0.6579: real time      0.6609
    STRESS:  cpu time      2.0280: real time      2.0374
    FORCOR:  cpu time      0.0308: real time      0.0309
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14309.56811-13297.05369-14471.18614   369.35040  -301.45136   960.75931
  Hartree  8847.67730  9800.55460  8746.25336   238.47210  -199.75765   751.59819
  E(xc)   -3237.49772 -3233.92109 -3236.98593    -1.06936     0.17382     0.07038
  Local  -10599.17956-12539.06335-10320.48342  -609.93931   503.14801 -1708.89774
  n-local  -222.68385  -279.76337  -247.36953    13.63509    -0.53246    -1.42742
  augment   747.47583   752.33505   750.97626    -2.15721     0.30091    -0.58765
  Kinetic 19503.50138 19513.26774 19521.79966    -1.59109    13.54383    -1.93305
  Fock    -3108.55956 -3102.91908 -3108.34568    -1.14739    -1.15592     0.33945
  -------------------------------------------------------------------------------------
  Total     -78.92783   -86.65672   -65.43495     5.55324    14.26918    -0.07853
  in kB     -41.72447   -45.81027   -34.59158     2.93567     7.54327    -0.04152
  external pressure =      -40.71 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
 -----------------------------------------------------------------------------------------------
   0.383E+01 -.223E+02 0.344E+02   -.410E+01 0.220E+02 -.339E+02   0.216E+00 0.159E+00 -.403E+00
   -.110E+01 -.125E+02 0.238E+02   0.777E+00 0.121E+02 -.233E+02   0.247E+00 0.300E+00 -.333E+00
   -.700E+01 0.163E+02 0.412E+02   0.682E+01 -.166E+02 -.406E+02   0.132E+00 0.250E+00 -.492E+00
   0.136E+01 -.109E+02 0.359E+02   -.163E+01 0.105E+02 -.354E+02   0.212E+00 0.286E+00 -.449E+00
   0.191E+01 -.114E+02 0.358E+02   -.217E+01 0.111E+02 -.352E+02   0.204E+00 0.241E+00 -.443E+00
   0.437E+01 -.668E+01 0.296E+02   -.464E+01 0.637E+01 -.291E+02   0.212E+00 0.242E+00 -.424E+00
   0.459E+01 -.511E+01 0.349E+02   -.493E+01 0.479E+01 -.343E+02   0.265E+00 0.254E+00 -.435E+00
   0.378E+01 -.853E+01 0.336E+02   -.408E+01 0.822E+01 -.331E+02   0.230E+00 0.244E+00 -.425E+00
   0.743E+00 0.488E+01 -.331E+02   -.523E+00 -.453E+01 0.326E+02   -.171E+00 -.264E+00 0.465E+00
   0.356E+00 0.960E+01 -.339E+02   -.126E+00 -.930E+01 0.334E+02   -.178E+00 -.239E+00 0.436E+00
   -.295E+01 0.140E+02 -.324E+02   0.321E+01 -.137E+02 0.318E+02   -.198E+00 -.236E+00 0.463E+00
   -.184E+01 0.924E+01 -.309E+02   0.214E+01 -.891E+01 0.304E+02   -.228E+00 -.251E+00 0.426E+00
   -.571E+01 0.226E+01 -.302E+02   0.602E+01 -.196E+01 0.296E+02   -.235E+00 -.228E+00 0.426E+00
   -.173E+02 0.188E+02 -.700E+02   0.173E+02 -.184E+02 0.690E+02   -.110E-01 -.356E+00 0.776E+00
   -.996E+00 0.118E+02 -.341E+02   0.131E+01 -.114E+02 0.335E+02   -.246E+00 -.258E+00 0.432E+00
   -.389E+01 0.602E+01 -.325E+02   0.415E+01 -.570E+01 0.319E+02   -.198E+00 -.245E+00 0.420E+00
   -.168E+02 -.396E+01 -.651E+01   0.157E+02 0.371E+01 0.565E+01   0.111E+01 0.297E+00 0.891E+00
   -.143E+02 -.726E+01 -.566E+01   0.133E+02 0.654E+01 0.484E+01   0.977E+00 0.808E+00 0.855E+00
   -.142E+02 -.687E+01 -.587E+01   0.133E+02 0.608E+01 0.508E+01   0.906E+00 0.874E+00 0.804E+00
   -.116E+02 -.773E+01 -.262E+01   0.112E+02 0.700E+01 0.211E+01   0.474E+00 0.817E+00 0.522E+00
   -.127E+02 -.701E+01 -.698E+01   0.119E+02 0.633E+01 0.609E+01   0.867E+00 0.767E+00 0.919E+00
   -.138E+02 -.641E+01 -.506E+01   0.129E+02 0.566E+01 0.422E+01   0.921E+00 0.845E+00 0.862E+00
   -.136E+02 -.678E+01 -.547E+01   0.127E+02 0.605E+01 0.471E+01   0.987E+00 0.839E+00 0.756E+00
   0.144E+02 0.765E+01 0.596E+01   -.135E+02 -.692E+01 -.507E+01   -.933E+00 -.832E+00 -.922E+00
   0.138E+02 0.570E+01 0.537E+01   -.129E+02 -.494E+01 -.463E+01   -.920E+00 -.833E+00 -.759E+00
   0.158E+02 0.597E+01 0.104E+02   -.150E+02 -.535E+01 -.966E+01   -.837E+00 -.698E+00 -.761E+00
   0.146E+02 0.100E+02 0.655E+01   -.138E+02 -.914E+01 -.561E+01   -.906E+00 -.980E+00 -.969E+00
   0.138E+02 0.710E+01 0.482E+01   -.129E+02 -.637E+01 -.407E+01   -.994E+00 -.814E+00 -.772E+00
   0.128E+02 0.160E+01 0.286E+01   -.119E+02 -.889E+00 -.199E+01   -.990E+00 -.780E+00 -.915E+00
   0.133E+02 0.754E+01 0.567E+01   -.124E+02 -.677E+01 -.498E+01   -.960E+00 -.864E+00 -.708E+00
   0.136E+02 0.901E+01 0.351E+01   -.126E+02 -.838E+01 -.271E+01   -.106E+01 -.707E+00 -.823E+00
   -.215E+02 -.144E+02 -.214E+02   0.235E+02 0.146E+02 0.209E+02   -.199E+01 -.186E+00 0.566E+00
   -.185E+02 -.177E+02 -.235E+02   0.206E+02 0.181E+02 0.227E+02   -.207E+01 -.394E+00 0.789E+00
   -.252E+02 -.114E+02 -.154E+02   0.272E+02 0.117E+02 0.148E+02   -.194E+01 -.266E+00 0.550E+00
   -.220E+02 -.679E+01 -.248E+02   0.241E+02 0.697E+01 0.241E+02   -.203E+01 -.173E+00 0.708E+00
   -.209E+02 -.122E+02 -.214E+02   0.229E+02 0.124E+02 0.207E+02   -.195E+01 -.226E+00 0.742E+00
   -.205E+02 -.147E+02 -.191E+02   0.226E+02 0.151E+02 0.186E+02   -.207E+01 -.380E+00 0.552E+00
   -.195E+02 -.132E+02 -.192E+02   0.215E+02 0.135E+02 0.184E+02   -.194E+01 -.277E+00 0.748E+00
   -.194E+02 -.108E+02 -.202E+02   0.215E+02 0.112E+02 0.196E+02   -.206E+01 -.326E+00 0.627E+00
   0.270E+02 0.874E+01 0.193E+02   -.295E+02 -.929E+01 -.189E+02   0.254E+01 0.539E+00 -.461E+00
   0.224E+02 0.131E+02 0.209E+02   -.245E+02 -.133E+02 -.201E+02   0.199E+01 0.211E+00 -.832E+00
   0.213E+02 0.146E+02 0.215E+02   -.234E+02 -.148E+02 -.209E+02   0.197E+01 0.253E+00 -.659E+00
   0.209E+02 0.142E+02 0.197E+02   -.229E+02 -.144E+02 -.192E+02   0.198E+01 0.241E+00 -.491E+00
   0.603E-01 0.106E+02 0.240E+02   -.297E+01 -.114E+02 -.229E+02   0.288E+01 0.708E+00 -.112E+01
   0.210E+02 0.118E+02 0.196E+02   -.230E+02 -.121E+02 -.191E+02   0.187E+01 0.292E+00 -.600E+00
   0.207E+02 0.121E+02 0.210E+02   -.228E+02 -.123E+02 -.203E+02   0.200E+01 0.233E+00 -.679E+00
   0.209E+02 0.131E+02 0.198E+02   -.230E+02 -.134E+02 -.191E+02   0.198E+01 0.300E+00 -.641E+00
   -.841E+01 0.460E+01 -.270E+02   0.109E+02 -.471E+01 0.244E+02   -.242E+01 0.100E+00 0.260E+01
   0.646E+01 0.216E+01 -.408E+02   -.337E+01 -.271E+01 0.381E+02   -.305E+01 0.535E+00 0.264E+01
   -.108E+02 0.136E+02 -.283E+02   0.131E+02 -.133E+02 0.255E+02   -.223E+01 -.339E+00 0.272E+01
   -.995E+01 0.101E+02 -.310E+02   0.122E+02 -.986E+01 0.279E+02   -.223E+01 -.259E+00 0.303E+01
   -.933E+01 0.824E+01 -.297E+02   0.116E+02 -.803E+01 0.269E+02   -.222E+01 -.211E+00 0.278E+01
   -.137E+02 0.865E+01 -.338E+02   0.155E+02 -.849E+01 0.305E+02   -.182E+01 -.168E+00 0.334E+01
   -.724E+01 0.115E+02 -.291E+02   0.963E+01 -.112E+02 0.262E+02   -.235E+01 -.289E+00 0.285E+01
   -.869E+01 0.111E+02 -.286E+02   0.110E+02 -.108E+02 0.258E+02   -.223E+01 -.381E+00 0.276E+01
   0.121E+02 -.145E+02 0.306E+02   -.145E+02 0.142E+02 -.277E+02   0.234E+01 0.342E+00 -.282E+01
   0.100E+02 -.101E+02 0.269E+02   -.123E+02 0.993E+01 -.242E+02   0.229E+01 0.233E+00 -.273E+01
   0.101E+02 -.418E+01 0.300E+02   -.124E+02 0.373E+01 -.270E+02   0.231E+01 0.456E+00 -.290E+01
   0.914E+01 -.103E+02 0.314E+02   -.115E+02 0.997E+01 -.287E+02   0.230E+01 0.347E+00 -.268E+01
   0.386E+01 -.184E+02 0.291E+02   -.616E+01 0.179E+02 -.264E+02   0.224E+01 0.525E+00 -.269E+01
   0.852E+01 -.916E+01 0.281E+02   -.109E+02 0.890E+01 -.253E+02   0.231E+01 0.261E+00 -.281E+01
   0.926E+01 -.717E+01 0.302E+02   -.115E+02 0.691E+01 -.274E+02   0.215E+01 0.272E+00 -.284E+01
   0.910E+01 -.101E+02 0.307E+02   -.113E+02 0.984E+01 -.278E+02   0.217E+01 0.299E+00 -.294E+01
   0.318E+01 -.264E+02 0.562E+01   -.627E+01 0.246E+02 -.355E+01   0.305E+01 0.175E+01 -.204E+01
   -.249E+01 -.133E+02 -.165E+02   -.104E+01 0.113E+02 0.188E+02   0.352E+01 0.194E+01 -.233E+01
   -.151E+01 -.182E+02 -.140E+02   -.190E+01 0.161E+02 0.160E+02   0.337E+01 0.208E+01 -.198E+01
   -.154E+01 -.212E+02 -.133E+02   -.207E+01 0.189E+02 0.154E+02   0.357E+01 0.227E+01 -.201E+01
   -.105E+01 -.216E+02 -.129E+02   -.232E+01 0.194E+02 0.149E+02   0.330E+01 0.215E+01 -.196E+01
   0.734E+00 -.188E+02 -.149E+02   -.412E+01 0.166E+02 0.169E+02   0.331E+01 0.216E+01 -.206E+01
   -.508E+00 -.179E+02 -.129E+02   -.300E+01 0.158E+02 0.150E+02   0.344E+01 0.209E+01 -.205E+01
   0.282E-01 -.213E+02 -.132E+02   -.344E+01 0.191E+02 0.152E+02   0.335E+01 0.217E+01 -.200E+01
   0.215E+01 0.188E+02 0.145E+02   0.131E+01 -.166E+02 -.165E+02   -.340E+01 -.211E+01 0.197E+01
   -.509E-01 0.187E+02 0.121E+02   0.342E+01 -.165E+02 -.141E+02   -.328E+01 -.222E+01 0.199E+01
   0.152E+02 0.327E+02 0.229E+02   -.120E+02 -.303E+02 -.249E+02   -.320E+01 -.233E+01 0.201E+01
   0.809E+00 0.195E+02 0.132E+02   0.264E+01 -.176E+02 -.153E+02   -.340E+01 -.191E+01 0.202E+01
   -.708E-01 0.177E+02 0.146E+02   0.354E+01 -.155E+02 -.167E+02   -.342E+01 -.214E+01 0.205E+01
   0.461E+00 0.192E+02 0.965E+01   0.304E+01 -.170E+02 -.117E+02   -.345E+01 -.212E+01 0.203E+01
   -.269E+01 0.243E+02 0.167E+02   0.589E+01 -.219E+02 -.185E+02   -.316E+01 -.233E+01 0.181E+01
   0.461E+00 0.200E+02 0.146E+02   0.290E+01 -.177E+02 -.166E+02   -.332E+01 -.226E+01 0.191E+01
   0.694E+02 0.671E+02 -.179E+02   -.824E+02 -.799E+02 0.249E+02   0.105E+02 0.104E+02 -.571E+01
   0.667E+02 0.673E+02 -.191E+02   -.795E+02 -.800E+02 0.254E+02   0.104E+02 0.103E+02 -.510E+01
   0.658E+02 0.695E+02 -.161E+02   -.785E+02 -.820E+02 0.225E+02   0.103E+02 0.102E+02 -.520E+01
   0.661E+02 0.688E+02 -.187E+02   -.789E+02 -.814E+02 0.250E+02   0.104E+02 0.103E+02 -.518E+01
   -.268E+02 0.914E+02 -.355E+02   0.107E+02 -.104E+03 0.429E+02   0.132E+02 0.105E+02 -.601E+01
   0.631E+02 0.667E+02 -.192E+02   -.757E+02 -.794E+02 0.258E+02   0.102E+02 0.104E+02 -.532E+01
   0.654E+02 0.653E+02 -.185E+02   -.784E+02 -.779E+02 0.250E+02   0.105E+02 0.102E+02 -.531E+01
   0.653E+02 0.680E+02 -.199E+02   -.782E+02 -.805E+02 0.262E+02   0.104E+02 0.102E+02 -.516E+01
   -.666E+02 -.683E+02 0.155E+02   0.796E+02 0.809E+02 -.219E+02   -.105E+02 -.103E+02 0.516E+01
   -.649E+02 -.766E+02 0.144E+02   0.779E+02 0.887E+02 -.209E+02   -.106E+02 -.993E+01 0.531E+01
   -.698E+02 -.659E+02 0.192E+02   0.828E+02 0.781E+02 -.254E+02   -.105E+02 -.996E+01 0.503E+01
   -.695E+02 -.549E+02 0.887E+01   0.824E+02 0.674E+02 -.149E+02   -.105E+02 -.102E+02 0.496E+01
   -.648E+02 -.651E+02 0.176E+02   0.775E+02 0.776E+02 -.240E+02   -.104E+02 -.102E+02 0.521E+01
   -.647E+02 -.732E+02 0.214E+02   0.775E+02 0.865E+02 -.279E+02   -.103E+02 -.108E+02 0.535E+01
   -.622E+02 -.710E+02 0.241E+02   0.749E+02 0.839E+02 -.310E+02   -.103E+02 -.105E+02 0.555E+01
   -.635E+02 -.642E+02 0.199E+02   0.763E+02 0.767E+02 -.267E+02   -.104E+02 -.102E+02 0.549E+01
   -.296E+02 -.595E+02 -.839E+02   0.363E+02 0.674E+02 0.999E+02   -.549E+01 -.638E+01 -.130E+02
   -.124E+02 -.519E+02 -.110E+03   0.164E+02 0.605E+02 0.128E+03   -.327E+01 -.700E+01 -.143E+02
   -.362E+02 -.441E+02 -.896E+02   0.436E+02 0.518E+02 0.105E+03   -.601E+01 -.623E+01 -.126E+02
   -.330E+02 -.498E+02 -.900E+02   0.401E+02 0.575E+02 0.105E+03   -.582E+01 -.626E+01 -.126E+02
   -.323E+02 -.521E+02 -.918E+02   0.393E+02 0.599E+02 0.108E+03   -.570E+01 -.632E+01 -.128E+02
   -.342E+02 -.461E+02 -.941E+02   0.417E+02 0.534E+02 0.110E+03   -.609E+01 -.597E+01 -.127E+02
   -.294E+02 -.458E+02 -.900E+02   0.364E+02 0.536E+02 0.106E+03   -.566E+01 -.629E+01 -.127E+02
   -.332E+02 -.480E+02 -.881E+02   0.406E+02 0.555E+02 0.103E+03   -.609E+01 -.603E+01 -.124E+02
   0.362E+02 0.452E+02 0.930E+02   -.435E+02 -.529E+02 -.109E+03   0.589E+01 0.621E+01 0.127E+02
   0.321E+02 0.479E+02 0.872E+02   -.390E+02 -.556E+02 -.103E+03   0.563E+01 0.628E+01 0.128E+02
   0.408E+02 0.623E+02 0.925E+02   -.481E+02 -.702E+02 -.108E+03   0.593E+01 0.646E+01 0.122E+02
   0.357E+02 0.480E+02 0.913E+02   -.435E+02 -.555E+02 -.107E+03   0.629E+01 0.608E+01 0.126E+02
   0.279E+02 0.407E+02 0.927E+02   -.349E+02 -.483E+02 -.108E+03   0.574E+01 0.623E+01 0.125E+02
   0.320E+02 0.500E+02 0.851E+02   -.392E+02 -.576E+02 -.101E+03   0.589E+01 0.623E+01 0.127E+02
   0.307E+02 0.537E+02 0.932E+02   -.380E+02 -.613E+02 -.109E+03   0.587E+01 0.618E+01 0.126E+02
   0.315E+02 0.484E+02 0.927E+02   -.387E+02 -.561E+02 -.108E+03   0.582E+01 0.626E+01 0.128E+02
   -.107E+03 -.512E+01 0.742E+01   0.124E+03 0.676E+01 -.101E+02   -.141E+02 -.135E+01 0.213E+01
   -.599E+02 -.177E+01 -.875E+02   0.812E+02 0.381E+00 0.854E+02   -.174E+02 0.115E+01 0.181E+01
   -.106E+03 -.112E+00 0.892E+01   0.123E+03 0.191E+01 -.120E+02   -.138E+02 -.147E+01 0.249E+01
   -.105E+03 -.262E+01 0.921E+01   0.122E+03 0.436E+01 -.122E+02   -.138E+02 -.143E+01 0.242E+01
   -.104E+03 -.316E+01 0.811E+01   0.121E+03 0.455E+01 -.110E+02   -.140E+02 -.114E+01 0.228E+01
   -.105E+03 -.314E+01 0.942E+01   0.122E+03 0.457E+01 -.123E+02   -.144E+02 -.117E+01 0.230E+01
   -.102E+03 -.848E-01 0.999E+01   0.119E+03 0.157E+01 -.128E+02   -.139E+02 -.122E+01 0.228E+01
   -.103E+03 -.178E+01 0.111E+02   0.120E+03 0.354E+01 -.142E+02   -.138E+02 -.145E+01 0.249E+01
   0.107E+03 -.145E+01 -.719E+01   -.124E+03 -.145E+00 0.101E+02   0.140E+02 0.130E+01 -.238E+01
   0.105E+03 0.238E+01 -.115E+02   -.122E+03 -.384E+01 0.146E+02   0.138E+02 0.120E+01 -.246E+01
   0.106E+03 0.801E+01 -.101E+02   -.123E+03 -.964E+01 0.132E+02   0.137E+02 0.134E+01 -.251E+01
   0.105E+03 0.313E+01 -.493E+01   -.122E+03 -.506E+01 0.794E+01   0.137E+02 0.159E+01 -.239E+01
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 -----------------------------------------------------------------------------------------------
   0.126E+01 -.201E+01 0.211E+01   -.490E-12 -.448E-12 0.545E-12   -.996E+00 0.183E+01 -.178E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59469      2.64343      4.98871         0.006315     -0.002433     -0.000022
      1.59480     -1.04017     11.89544        -0.002407     -0.008729      0.000587
      1.80344     10.16251      5.00495        -0.002471     -0.009784      0.009322
     -0.18857      6.47752     11.88424         0.001221     -0.006496     -0.000887
     10.91494      2.61916      5.00470         0.000252     -0.001402      0.003522
      8.92855     -1.03415     11.87960        -0.001193     -0.000764     -0.001126
      9.10264     10.11962      5.01555        -0.000069      0.002228      0.001427
      7.12270      6.48609     11.86225        -0.002939     -0.004737      0.002224
     -0.05322      1.25845      1.86434        -0.000281      0.007679     -0.000883
     -2.02261     -2.41243      8.76248         0.000370      0.003540     -0.003202
     -1.86080      8.75885      1.86998         0.000102      0.005391     -0.003865
     -3.83032      5.12081      8.75312         0.004686     -0.001012     -0.001434
      7.27992      1.23818      1.89217        -0.001373      0.005636     -0.001844
      5.30972     -2.37292      8.72449         0.004066      0.001571     -0.001768
      5.48012      8.76963      1.86858        -0.000355      0.003861     -0.000552
      3.48254      5.11371      8.75868         0.002873      0.003769     -0.002345
      1.86188     -5.26869     12.34348        -0.014129      0.002261     -0.005561
      2.04152      5.94872      5.45667        -0.002279      0.004565     -0.004687
      0.05764      2.29687     12.32654        -0.028695     -0.001069     -0.008416
     11.18996     -1.58978      5.45036         0.005414     -0.002453      0.006799
      9.17906     -5.23873     12.33221        -0.006987      0.009771     -0.006494
      9.36908      5.94270      5.45355        -0.005033      0.008761     -0.010251
      7.38058      2.27773     12.33540        -0.005181      0.024403     -0.032472
     -0.30249      5.45627      1.42161         0.004110     -0.015742      0.005566
     -2.28025      1.81527      8.30876         0.003025      0.015272      0.000365
     -2.12369     12.95930      1.40060        -0.001748     -0.005048      0.004133
     -4.10086      9.29637      8.30949         0.004316      0.000229      0.004201
      7.01769      5.44761      1.43301         0.000987      0.001847      0.004409
      5.04178      1.78524      8.30749        -0.012200      0.015744     -0.004030
      5.22507     12.95937      1.42010        -0.006287     -0.010464      0.009589
      3.22647      9.34235      8.30360        -0.015414     -0.008423      0.004620
      3.82968      5.38944      1.16494         0.002844      0.017257     -0.009333
      1.84633      1.74159      8.05304         0.015917     -0.016971     -0.008379
      2.03059     12.89111      1.14796         0.009523      0.016405     -0.015110
      0.02948      9.28992      8.04395         0.013062     -0.003618      0.021599
     11.15689      5.38545      1.16881        -0.014025     -0.005358     -0.004537
      9.19328      1.73944      8.06631        -0.006472      0.001139      0.001995
      9.34741     12.90783      1.15496         0.025129      0.016673      0.001475
      7.36391      9.23819      8.06147        -0.003826     -0.003043     -0.003595
     -0.28860     -1.50351      5.71083         0.021762     -0.003630      0.009398
     -2.28097     -5.16816     12.57071         0.014646      0.001408     -0.002900
     -2.09217      6.01488      5.70832         0.008084     -0.018300      0.012755
     -4.08188      2.33716     12.58360        -0.001465     -0.001883      0.007897
      7.11076     -1.51063      5.72546         0.031678     -0.006710     -0.005662
      5.04643     -5.17991     12.59651        -0.004296      0.002843     -0.005713
      5.22820      5.99797      5.71993         0.000446     -0.003221      0.003491
      3.24601      2.34986     12.58354        -0.007831      0.019819      0.000735
      3.77132      2.41242      1.04504         0.018207     -0.000823      0.013500
      1.76431     -1.26609      8.01304         0.005741     -0.010043      0.000345
      1.97296      9.92243      1.05722         0.021390     -0.020398     -0.011507
     -0.01018      6.29807      7.94133         0.013086     -0.004368      0.003342
     11.10650      2.40114      1.06737        -0.008285      0.002974     -0.001091
      9.19092     -1.24440      7.96220        -0.043225     -0.003282     -0.002862
      9.29991      9.92363      1.05994        -0.003369      0.003599     -0.004860
      7.31976      6.25991      7.94609        -0.018150     -0.003275     -0.008579
     -0.23704      1.48070      5.81948        -0.000630      0.021496      0.011822
     -2.22374     -2.18682     12.68618         0.016304      0.012003      0.010764
     -2.05134      8.99660      5.81415         0.002722      0.003803      0.019418
     -4.02879      5.31148     12.68213         0.004839      0.014896     -0.004888
      7.10037      1.46341      5.82889        -0.011342     -0.009327      0.016353
      5.09647     -2.19546     12.70042        -0.003536     -0.001174      0.018015
      5.27748      8.98355      5.82200        -0.022522      0.010513      0.012840
      3.29236      5.33224     12.68106        -0.001516     -0.004615     -0.012626
      3.63713     -0.20897      2.67592         0.020840     -0.000316     -0.007980
      1.61339     -3.86859      9.64048         0.034595      0.007354     -0.005114
      1.83863      7.31428      2.72731         0.018045     -0.003081     -0.020308
     -0.13698      3.68124      9.60532         0.012676      0.001647     -0.004779
     10.96253     -0.21119      2.72618        -0.014934     -0.007770     -0.004584
      8.99183     -3.85789      9.61674        -0.017683     -0.005014     -0.031472
      9.16301      7.31269      2.72858        -0.009740     -0.026499     -0.015894
      7.18150      3.64671      9.61561        -0.003738      0.008771      0.004269
     -0.09894      4.08999      4.14943         0.000213     -0.000929      0.017334
     -2.08272      0.42634     11.02465         0.022302      0.012726      0.017523
     -1.95556     11.59529      4.11857        -0.026868     -0.000525      0.032094
     -3.88787      7.92740     11.02797        -0.002211     -0.011813      0.014655
      7.22342      4.07814      4.15907        -0.012635     -0.008636      0.006095
      5.23815      0.41660     11.03551        -0.004993      0.004597      0.000270
      5.46517     11.58684      4.14380        -0.017317      0.009050      0.008071
      3.43572      7.94488     11.02170        -0.025325      0.011103     -0.018891
     -1.80226     -1.95019      5.85042        -0.016278     -0.001064     -0.007739
     -3.80131     -5.61241     12.70310        -0.003265     -0.005973      0.006280
     -3.61426      5.57294      5.83773         0.012712      0.007813      0.002562
     -5.60387      1.89894     12.71628        -0.004038     -0.007525      0.014372
      5.60607     -1.97407      5.90968         0.040802      0.007054      0.014624
      3.52866     -5.63508     12.73135        -0.000620     -0.003859      0.002599
      3.70448      5.56245      5.85054         0.003471     -0.005792     -0.003812
      1.72168      1.91774     12.71301         0.016274     -0.007938      0.022398
      5.35273      5.82929      1.03989        -0.003106     -0.005249      0.000944
      3.37419      2.16057      7.91980         0.010854     -0.018382      0.010663
      3.55599     13.31990      1.03147         0.002434      0.005827     -0.007293
      1.55603      9.72381      7.92446        -0.009781     -0.011305      0.008674
     12.67926      5.82671      1.03762        -0.002497      0.003337     -0.000868
     10.70629      2.20594      7.92580         0.024630     -0.007495      0.000236
     10.86753     13.35220      1.00930         0.011844     -0.006769      0.008370
      8.88629      9.67021      7.91891         0.001250     -0.000379     -0.002107
      3.87929      1.35169      2.25825        -0.012596     -0.011629      0.004192
      1.79389     -2.28334      9.26814        -0.004179     -0.008985     -0.015940
      2.10334      8.86907      2.28010        -0.003467     -0.002255     -0.001370
      0.11889      5.24172      9.16570        -0.006098      0.004479     -0.009475
     11.22271      1.34919      2.29423         0.000019      0.006106     -0.007254
      9.29416     -2.30500      9.18186        -0.007463     -0.009046      0.002580
      9.41782      8.87025      2.28482        -0.000765      0.001444     -0.000385
      7.45045      5.20013      9.16328        -0.006219     -0.005340     -0.000139
     -0.36155      2.53338      4.59493         0.008630      0.002867      0.006386
     -2.33771     -1.13282     11.46166         0.003338     -0.015872      0.012096
     -2.19886     10.04459      4.58636        -0.018667     -0.001633     -0.015927
     -4.16407      6.37283     11.46718         0.009630     -0.007475      0.004894
      6.97307      2.52145      4.60913         0.007599      0.024446      0.003208
      4.97361     -1.13897     11.47957        -0.006357      0.004845     -0.006367
      5.17802     10.03569      4.59333         0.013392     -0.003030      0.000101
      3.17215      6.38428     11.45376         0.006478     -0.018786      0.008702
      5.02801      2.31896      0.09461        -0.004891     -0.004647      0.010782
      3.07926     -1.43594      7.14873        -0.010790     -0.004933      0.036945
      3.21884      9.85706      0.08518        -0.015195     -0.000144      0.041885
      1.23598      6.21997      6.97142         0.010925     -0.008616      0.004591
     12.35651      2.31695      0.10200         0.014998     -0.008830     -0.011842
     10.43246     -1.33064      6.99067         0.012101     -0.004683     -0.008066
     10.54969      9.83964      0.09642         0.011580     -0.008733      0.004792
      8.56346      6.19577      6.97237         0.007822     -0.003801      0.001778
     -1.48395      1.55703      6.78711         0.005100     -0.000259     -0.010840
     -3.46802     -2.10444     13.65875        -0.024207      0.006457      0.007854
     -3.29388      9.05931      6.78932        -0.007838      0.011201     -0.004699
     -5.27419      5.38366     13.65291        -0.003032      0.018152      0.016460
      5.84455      1.52204      6.78800        -0.007648      0.014962      0.019164
      3.85354     -2.11650     13.67421        -0.007532      0.014649      0.003693
      4.02107      9.07425      6.77903        -0.000942      0.005216     -0.021294
      2.04411      5.41071     13.64833         0.006072     -0.003191     -0.000315
      4.84995     -1.08233      2.05501         0.004295     -0.019804     -0.005067
      2.84020     -4.70560      8.97587         0.001710      0.004372     -0.013683
      3.04849      6.42779      2.10285         0.000578     -0.004034     -0.013761
      1.07963      2.79965      8.98351         0.000151     -0.008426     -0.001829
     12.17598     -1.08937      2.09883        -0.001916      0.004896      0.004084
     10.19682     -4.76238      9.01088         0.010939     -0.000078     -0.001894
     10.37474      6.42747      2.10421         0.010132      0.009448     -0.008674
      8.39904      2.75605      9.01579         0.006702      0.005443     -0.005002
     -1.31051      4.97732      4.76843        -0.004940      0.004789      0.002094
     -3.30391      1.29460     11.64925        -0.004649     -0.001068      0.012492
      0.46154     -2.53781      4.74495        -0.015124      0.019633      0.032180
     -5.09531      8.82566     11.64116        -0.010494      0.001843      0.004726
      6.00621      4.95779      4.78005         0.000128     -0.008988      0.005914
      4.02544      1.30522     11.65222         0.015280     -0.025907     -0.020352
      4.27904     12.49904      4.76685        -0.013916      0.000485      0.019733
      2.22637      8.82336     11.65455         0.000974     -0.005019      0.001171
      3.77478     -0.22917      4.26769         0.014150     -0.012125     -0.002910
      1.73218     -3.95061     11.22433        -0.006107      0.012290     -0.003661
      1.93340      7.26352      4.31864         0.000139      0.018212     -0.025769
     -0.04991      3.62063     11.19723         0.014092      0.018203     -0.026094
     11.05233     -0.27203      4.31769         0.003892      0.009792     -0.001162
      9.06034     -3.91189     11.20875         0.001150     -0.001900      0.024031
      9.25797      7.26256      4.32024        -0.001154      0.009567     -0.001355
      7.25982      3.60303     11.20826        -0.001988     -0.007216     -0.004334
     -0.18680      4.13787      2.55730         0.000936     -0.009373      0.001651
     -2.16900      0.48890      9.43385         0.003874      0.007154     -0.009026
     -2.04759     11.63552      2.53087         0.007811     -0.030910     -0.052234
     -3.97438      7.97287      9.43578        -0.004141     -0.005690      0.002726
      7.12522      4.12811      2.56794        -0.002709     -0.003872     -0.010829
      5.15345      0.47007      9.44383        -0.000637     -0.012275      0.013775
      5.36283     11.63826      2.55221         0.010855     -0.000803     -0.006955
      3.34008      8.01547      9.43096         0.006957      0.002062      0.015681
      3.67980      3.87872      1.72559        -0.004623     -0.007575      0.000008
      1.67474      0.23375      8.62024         0.010542     -0.002465     -0.017597
      1.86742     11.39123      1.73410         0.005029     -0.000447     -0.012689
     -0.11959      7.77438      8.60178         0.002977      0.000005     -0.000466
     11.01011      3.87486      1.73424         0.006102     -0.003068      0.001008
      9.09040      0.22629      8.63186        -0.008869      0.010948      0.007947
      9.20327     11.39878      1.72151         0.000673     -0.000484     -0.000933
      7.21420      7.72723      8.62407         0.002418      0.003814      0.007180
     -0.13812      0.00813      5.15284         0.014140     -0.015366     -0.008245
     -2.13373     -3.65660     12.00985        -0.001865      0.011744     -0.005306
     -1.94106      7.52545      5.14492        -0.000206     -0.001540     -0.000388
     -3.92992      3.84229     12.00875        -0.017947      0.021759      0.005631
      7.22764     -0.00120      5.15153        -0.004420      0.008424     -0.000386
      5.18622     -3.66913     12.03453         0.005314      0.015996     -0.005920
      5.37534      7.50881      5.15904         0.007087      0.007724     -0.002544
      3.39828      3.85876     12.01564        -0.007370      0.013637      0.000261
      1.30804      4.54957      4.72938        -0.002675     -0.000729     -0.001196
     -0.68034      0.89820     11.60555        -0.010910     -0.023956     -0.016546
     -0.54154     12.05820      4.68168         0.002701      0.050237      0.037734
     -2.47903      8.37228     11.61548        -0.008052     -0.009371     -0.008314
      8.63093      4.54621      4.72828         0.016208     -0.003296      0.003600
      6.64505      0.87830     11.61324        -0.005964     -0.010616     -0.002681
      6.87807     12.03452      4.71975         0.007997      0.016441      0.015444
      4.84297      8.40086     11.60218         0.016438      0.005950      0.007064
      2.22593     -0.68729      2.13182        -0.038206      0.000409     -0.027140
      0.21600     -4.34723      9.05833        -0.017399      0.000662     -0.009974
      0.43042      6.85431      2.15086        -0.004950      0.000448     -0.000988
     -1.54114      3.21577      9.02675        -0.018221     -0.014473      0.001174
      9.55651     -0.67399      2.14502         0.004368      0.000041      0.000869
      7.58496     -4.30190      9.02283         0.005704      0.007515     -0.002579
      7.75410      6.84689      2.15850        -0.003162     -0.006434     -0.005077
      5.77798      3.18547      9.02949         0.007737      0.004156     -0.000551
      1.16350      1.77529      6.58061        -0.013434     -0.011957     -0.010334
     -0.82462     -1.89172     13.45110         0.000167      0.005115     -0.006999
     -0.65309      9.31503      6.56962        -0.005321     -0.003254     -0.009961
     -2.62303      5.60351     13.43456        -0.002586     -0.010233     -0.003587
      8.49139      1.76595      6.60326         0.015629      0.010178      0.007017
      6.49819     -1.89691     13.45813         0.002542      0.003673     -0.006475
      6.66938      9.27462      6.59596         0.015711      0.005724      0.000794
      4.68558      5.63482     13.44731         0.005934      0.007522     -0.019493
      2.37412      2.11896      0.28264        -0.013175     -0.009894     -0.000060
      0.40980     -1.54676      7.17367        -0.011288     -0.008946     -0.017281
      0.57407      9.62137      0.29689         0.002050     -0.005983     -0.008599
     -1.40560      5.98742      7.17861        -0.018077     -0.007625     -0.005769
      9.70952      2.10002      0.30473         0.006222      0.000985      0.029332
      7.80740     -1.53141      7.18607        -0.008703     -0.004649      0.013813
      7.90165      9.62743      0.29577         0.003449     -0.003223      0.025637
      5.91851      5.96333      7.18790        -0.001893     -0.003410     -0.002158
      3.84722     -1.56332      5.48972        -0.016093      0.006525     -0.038352
 -----------------------------------------------------------------------------------
    total drift:                                0.033234      0.049231      0.026921


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84367717 eV

  energy  without entropy=    -2156.84367717  energy(sigma->0) =    -2156.84367717

 d Force = 0.3691717E-03[ 0.419E-04, 0.696E-03]  d Energy = 0.3731800E-03-0.401E-05
 d Force =-0.2478380E+01[-0.248E+01,-0.248E+01]  d Ewald  =-0.2478381E+01 0.112E-05


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


    POTLOK:  cpu time      1.5787: real time      1.5847


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




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


    WAVPRE:  cpu time      0.0199: real time      0.0426
    FEWALD:  cpu time      0.0109: real time      0.0109
    ORTHCH:  cpu time      0.6668: real time      0.6702
    POTLOK:  cpu time      1.5750: real time      1.5817
    EDDIAG:  cpu time     81.5697: real time     81.9984
    CHARGE:  cpu time      0.2187: real time      0.2198
 writing wavefunctions
     LOOP+:  cpu time   3838.2313: real time   3868.6047


--------------------------------------- Ionic step       18  -------------------------------------------




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


    POTLOK:  cpu time      0.0556: real time      0.0561
    SETDIJ:  cpu time      1.5213: real time      1.5280
    TRIAL :  cpu time     86.2232: real time     86.6823
    CORREC:  cpu time     83.7951: real time     84.1755
    CHARGE:  cpu time      0.2207: real time      0.2216
    --------------------------------------------
      LOOP:  cpu time    171.8308: real time    172.6787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9165521E-01  (-0.7642365E-01)
 number of electron    1125.0000035 magnetization       3.0000000
 augmentation part      144.4768758 magnetization       2.2111104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42075.31112233
  -Hartree energ DENC   =    -27395.30246843
  -exchange      EXHF   =      4799.15608851
  -V(xc)+E(xc)   XCENC  =      1949.70126556
  PAW double counting   =    316954.57481490  -316124.01321955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.94126990
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.75202108 eV

  energy without entropy =    -2156.75202108  energy(sigma->0) =    -2156.75202108
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0534: real time      0.0537
    SETDIJ:  cpu time      1.5212: real time      1.5264
    TRIAL :  cpu time     84.0333: real time     84.5144
    CORREC:  cpu time     83.7560: real time     84.1743
    CHARGE:  cpu time      0.2210: real time      0.2220
    --------------------------------------------
      LOOP:  cpu time    169.5968: real time    170.5152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7642384E-01  (-0.1399511E-01)
 number of electron    1125.0000035 magnetization       3.0000000
 augmentation part      144.4785585 magnetization       2.2110188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42075.31112233
  -Hartree energ DENC   =    -27396.54020150
  -exchange      EXHF   =      4799.15193520
  -V(xc)+E(xc)   XCENC  =      1949.70089119
  PAW double counting   =    316964.32282177  -316133.73812554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.79853388
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82844492 eV

  energy without entropy =    -2156.82844492  energy(sigma->0) =    -2156.82844492
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0540: real time      0.0543
    SETDIJ:  cpu time      1.7878: real time      1.7945
    TRIAL :  cpu time     91.9146: real time     92.3914
    CORREC:  cpu time     83.9833: real time     84.3894
    CHARGE:  cpu time      0.2214: real time      0.2223
    --------------------------------------------
      LOOP:  cpu time    177.9621: real time    178.8662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1399506E-01  (-0.1870913E-02)
 number of electron    1125.0000035 magnetization       3.0000000
 augmentation part      144.4780495 magnetization       2.2107728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42075.31112233
  -Hartree energ DENC   =    -27396.27476056
  -exchange      EXHF   =      4799.15652251
  -V(xc)+E(xc)   XCENC  =      1949.70173543
  PAW double counting   =    316975.30135081  -316144.73785985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.06219616
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84243999 eV

  energy without entropy =    -2156.84243999  energy(sigma->0) =    -2156.84243999
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0557
    SETDIJ:  cpu time      1.5236: real time      1.5290
    TRIAL :  cpu time     84.1177: real time     84.5575
    CORREC:  cpu time     83.9042: real time     84.3220
    CHARGE:  cpu time      0.2222: real time      0.2231
    --------------------------------------------
      LOOP:  cpu time    169.8241: real time    170.6996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1870914E-02  (-0.3489977E-03)
 number of electron    1125.0000035 magnetization       3.0000000
 augmentation part      144.4784906 magnetization       2.2109737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42075.31112233
  -Hartree energ DENC   =    -27396.19194126
  -exchange      EXHF   =      4799.16025076
  -V(xc)+E(xc)   XCENC  =      1949.70229755
  PAW double counting   =    316974.07734690  -316143.49897481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.16605786
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84431090 eV

  energy without entropy =    -2156.84431090  energy(sigma->0) =    -2156.84431090
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0552
    SETDIJ:  cpu time      1.5243: real time      1.5298
    TRIAL :  cpu time     84.2432: real time     84.6735
    CORREC:  cpu time     83.6690: real time     84.0987
    CHARGE:  cpu time      0.2215: real time      0.2225
    --------------------------------------------
      LOOP:  cpu time    169.7140: real time    170.5993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3489976E-03  (-0.8760197E-04)
 number of electron    1125.0000035 magnetization       3.0000000
 augmentation part      144.4782904 magnetization       2.2109362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42075.31112233
  -Hartree energ DENC   =    -27396.24702258
  -exchange      EXHF   =      4799.16368081
  -V(xc)+E(xc)   XCENC  =      1949.70391230
  PAW double counting   =    316972.55268301  -316141.98386590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.10681536
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84465990 eV

  energy without entropy =    -2156.84465990  energy(sigma->0) =    -2156.84465990
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0546: real time      0.0550
    SETDIJ:  cpu time      1.5249: real time      1.5304
    TRIAL :  cpu time     84.2188: real time     84.6192
    CORREC:  cpu time     84.3471: real time     84.7584
    CHARGE:  cpu time      0.2222: real time      0.2232
    --------------------------------------------
      LOOP:  cpu time    170.3690: real time    171.2106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8760198E-04  (-0.3005193E-04)
 number of electron    1125.0000035 magnetization       3.0000000
 augmentation part      144.4783058 magnetization       2.2109390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42075.31112233
  -Hartree energ DENC   =    -27396.23601296
  -exchange      EXHF   =      4799.16350290
  -V(xc)+E(xc)   XCENC  =      1949.70346626
  PAW double counting   =    316971.69574694  -316141.12286530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.12135316
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84474750 eV

  energy without entropy =    -2156.84474750  energy(sigma->0) =    -2156.84474750
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0560
    SETDIJ:  cpu time      1.5191: real time      1.5249
    TRIAL :  cpu time     84.1226: real time     84.5251
    CORREC:  cpu time     89.3410: real time     89.8455
    CHARGE:  cpu time      0.2259: real time      0.2268
    --------------------------------------------
      LOOP:  cpu time    175.2655: real time    176.1840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3005190E-04  (-0.1334742E-04)
 number of electron    1125.0000035 magnetization       3.0000000
 augmentation part      144.4783376 magnetization       2.2109340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42075.31112233
  -Hartree energ DENC   =    -27396.23562715
  -exchange      EXHF   =      4799.16357182
  -V(xc)+E(xc)   XCENC  =      1949.70340995
  PAW double counting   =    316971.57032017  -316140.99837054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.12084962
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84477755 eV

  energy without entropy =    -2156.84477755  energy(sigma->0) =    -2156.84477755
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0558
    SETDIJ:  cpu time      1.5211: real time      1.5270
    TRIAL :  cpu time     84.0496: real time     84.4517
    CORREC:  cpu time     84.6050: real time     85.0165
    CHARGE:  cpu time      0.2251: real time      0.2266
    --------------------------------------------
      LOOP:  cpu time    170.4574: real time    171.2808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1334743E-04  (-0.6341539E-05)
 number of electron    1125.0000035 magnetization       3.0000000
 augmentation part      144.4782985 magnetization       2.2109092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42075.31112233
  -Hartree energ DENC   =    -27396.23918538
  -exchange      EXHF   =      4799.16394894
  -V(xc)+E(xc)   XCENC  =      1949.70355625
  PAW double counting   =    316971.82260461  -316141.25159963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.11688352
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84479090 eV

  energy without entropy =    -2156.84479090  energy(sigma->0) =    -2156.84479090
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      1.9755: real time      1.9842
    SETDIJ:  cpu time      1.5732: real time      1.5788
    TRIAL :  cpu time     83.8554: real time     84.2650
    CORREC:  cpu time     86.8844: real time     87.2748
    CHARGE:  cpu time      0.2252: real time      0.2261
    --------------------------------------------
      LOOP:  cpu time    174.5275: real time    175.3547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6341467E-05  (-0.3023279E-05)
 number of electron    1125.0000035 magnetization       3.0000000
 augmentation part      144.4783290 magnetization       2.2109135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42075.31112233
  -Hartree energ DENC   =    -27396.23736474
  -exchange      EXHF   =      4799.16413013
  -V(xc)+E(xc)   XCENC  =      1949.70356616
  PAW double counting   =    316972.08366222  -316141.51164472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.11991412
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84479724 eV

  energy without entropy =    -2156.84479724  energy(sigma->0) =    -2156.84479724
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0562
    SETDIJ:  cpu time      1.5212: real time      1.5267
    TRIAL :  cpu time     83.6643: real time     84.1047
    CORREC:  cpu time     83.8165: real time     84.2244
    CHARGE:  cpu time      0.2259: real time      0.2269
    --------------------------------------------
      LOOP:  cpu time    169.2849: real time    170.1579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3023235E-05  (-0.1418586E-05)
 number of electron    1125.0000035 magnetization       3.0000000
 augmentation part      144.4783389 magnetization       2.2109130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42075.31112233
  -Hartree energ DENC   =    -27396.23790983
  -exchange      EXHF   =      4799.16412522
  -V(xc)+E(xc)   XCENC  =      1949.70357036
  PAW double counting   =    316972.21150868  -316141.64001362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.11884891
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84480026 eV

  energy without entropy =    -2156.84480026  energy(sigma->0) =    -2156.84480026
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0554
    SETDIJ:  cpu time      1.5205: real time      1.5259
    TRIAL :  cpu time     83.7019: real time     84.0926
    CORREC:  cpu time     83.7857: real time     84.1891
    CHARGE:  cpu time      0.2258: real time      0.2268
    --------------------------------------------
      LOOP:  cpu time    169.2999: real time    170.1030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1418700E-05  (-0.8776813E-06)
 number of electron    1125.0000035 magnetization       3.0000000
 augmentation part      144.4783203 magnetization       2.2109013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42075.31112233
  -Hartree energ DENC   =    -27396.23948969
  -exchange      EXHF   =      4799.16413477
  -V(xc)+E(xc)   XCENC  =      1949.70359801
  PAW double counting   =    316972.23366821  -316141.66239438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.11708644
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84480168 eV

  energy without entropy =    -2156.84480168  energy(sigma->0) =    -2156.84480168
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0565
    SETDIJ:  cpu time      1.8022: real time      1.8093
    TRIAL :  cpu time     84.5538: real time     84.9521
    CORREC:  cpu time     83.7856: real time     84.1958
    EDDIAG:  cpu time     81.7780: real time     82.1657
    CHARGE:  cpu time      0.2581: real time      0.2597
    --------------------------------------------
      LOOP:  cpu time    252.2349: real time    253.4522

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8777060E-06  (-0.9577615E-06)
 number of electron    1125.0000035 magnetization       3.0000000
 augmentation part      144.4783239 magnetization       2.2108944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42075.31112233
  -Hartree energ DENC   =    -27396.23898396
  -exchange      EXHF   =      4799.16390549
  -V(xc)+E(xc)   XCENC  =      1949.70356413
  PAW double counting   =    316972.24345761  -316141.67183160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.11781834
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84480256 eV

  energy without entropy =    -2156.84480256  energy(sigma->0) =    -2156.84480256
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9490


 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  -6.4480       2  -6.3529       3  -6.4252       4  -6.3630       5  -6.4157
       6  -6.3761       7  -6.3744       8  -6.3895       9  -6.4206      10  -6.3622
      11  -6.3944      12  -6.3653      13  -6.4160      14  -6.1948      15  -6.4030
      16  -6.4127      17 -69.3423      18 -69.3990      19 -69.3978      20 -69.3638
      21 -69.3999      22 -69.3994      23 -69.3791      24 -69.4120      25 -69.3861
      26 -69.4120      27 -69.3751      28 -69.4006      29 -69.3938      30 -69.4191
      31 -69.4198      32 -84.0331      33 -84.0532      34 -84.0278      35 -84.0440
      36 -84.0312      37 -84.0118      38 -84.0182      39 -84.0083      40 -84.0136
      41 -84.0310      42 -84.0235      43 -84.0120      44 -83.8776      45 -84.0160
      46 -84.0335      47 -84.0179      48 -83.9931      49 -83.9741      50 -84.0205
      51 -84.0262      52 -84.0258      53 -83.9569      54 -84.0105      55 -84.0217
      56 -84.0239      57 -84.0294      58 -84.0366      59 -84.0134      60 -84.0076
      61 -84.0005      62 -84.0248      63 -84.0139      64 -83.6951      65 -83.6366
      66 -83.6831      67 -83.6959      68 -83.6863      69 -83.6752      70 -83.6887
      71 -83.6717      72 -83.6869      73 -83.6663      74 -83.7106      75 -83.6888
      76 -83.6876      77 -83.6629      78 -83.6812      79 -83.6769      80 -64.7114
      81 -64.7618      82 -64.7541      83 -64.7510      84 -64.6501      85 -64.7638
      86 -64.7689      87 -64.7547      88 -64.7644      89 -64.7638      90 -64.7667
      91 -64.7444      92 -64.7629      93 -64.7477      94 -64.7590      95 -64.7428
      96 -65.5784      97 -65.5392      98 -65.5680      99 -65.5783     100 -65.5724
     101 -65.5640     102 -65.5656     103 -65.5716     104 -65.5761     105 -65.5618
     106 -65.6212     107 -65.5675     108 -65.5727     109 -65.5403     110 -65.5789
     111 -65.5762     112 -64.6379     113 -64.7050     114 -64.6453     115 -64.6374
     116 -64.6570     117 -64.6221     118 -64.6314     119 -64.6507     120 -64.6460
     121 -64.6521     122 -64.6525     123 -64.6543     124 -64.6390     125 -64.6251
     126 -64.6439     127 -64.6430     128 -65.4816     129 -65.4331     130 -65.4550
     131 -65.4626     132 -65.4444     133 -65.4346     134 -65.4514     135 -65.4345
     136 -65.4438     137 -65.4373     138 -65.4816     139 -65.4572     140 -65.4593
     141 -65.4371     142 -65.4181     143 -65.4363     144 -64.7136     145 -64.3757
     146 -64.4213     147 -64.4286     148 -64.4270     149 -64.4085     150 -64.4249
     151 -64.4076     152 -64.4235     153 -64.4089     154 -64.4638     155 -64.4220
     156 -64.4221     157 -64.3984     158 -64.4366     159 -64.4140     160 -65.4564
     161 -65.4737     162 -65.4482     163 -65.4297     164 -65.4432     165 -65.4312
     166 -65.4290     167 -65.4398     168 -65.4615     169 -65.4414     170 -65.4406
     171 -65.4328     172 -65.4072     173 -65.4195     174 -65.4459     175 -65.4353
     176 -64.3979     177 -64.3869     178 -64.6991     179 -64.4037     180 -64.3993
     181 -64.3775     182 -64.4072     183 -64.3947     184 -64.4604     185 -64.3758
     186 -64.3960     187 -64.3910     188 -64.4018     189 -64.3845     190 -64.3945
     191 -64.3866     192 -65.5389     193 -65.5321     194 -65.5203     195 -65.5253
     196 -65.5238     197 -65.5092     198 -65.5246     199 -65.5152     200 -65.5334
     201 -65.5641     202 -65.5232     203 -65.5126     204 -65.5236     205 -65.4493
     206 -65.5203     207 -65.5297     208 -41.6756



 E-fermi :  -0.8811     XC(G=0):  -6.7123     alpha+bet : -9.1957

 Fermi energy:        -1.5375735472

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7896      1.00000
      2     -23.7635      1.00000
      3     -23.7521      1.00000
      4     -23.7503      1.00000
      5     -23.6383      1.00000
      6     -23.6265      1.00000
      7     -23.6145      1.00000
      8     -23.6114      1.00000
      9     -23.3719      1.00000
     10     -23.3417      1.00000
     11     -23.3344      1.00000
     12     -23.3164      1.00000
     13     -23.3048      1.00000
     14     -23.2855      1.00000
     15     -23.2711      1.00000
     16     -23.2526      1.00000
     17     -23.0699      1.00000
     18     -23.0448      1.00000
     19     -23.0317      1.00000
     20     -23.0187      1.00000
     21     -23.0159      1.00000
     22     -23.0112      1.00000
     23     -22.9984      1.00000
     24     -22.9942      1.00000
     25     -22.9933      1.00000
     26     -22.9797      1.00000
     27     -22.9621      1.00000
     28     -22.9584      1.00000
     29     -22.6263      1.00000
     30     -22.5917      1.00000
     31     -22.5756      1.00000
     32     -22.5538      1.00000
     33     -22.4578      1.00000
     34     -22.3886      1.00000
     35     -22.3723      1.00000
     36     -22.3578      1.00000
     37     -22.3498      1.00000
     38     -22.3288      1.00000
     39     -22.3157      1.00000
     40     -22.3100      1.00000
     41     -22.2984      1.00000
     42     -22.2973      1.00000
     43     -22.2786      1.00000
     44     -22.2680      1.00000
     45     -21.8516      1.00000
     46     -21.8509      1.00000
     47     -21.8312      1.00000
     48     -21.8276      1.00000
     49     -21.8254      1.00000
     50     -21.8236      1.00000
     51     -21.8220      1.00000
     52     -21.8189      1.00000
     53     -21.8140      1.00000
     54     -21.8125      1.00000
     55     -21.8107      1.00000
     56     -21.8102      1.00000
     57     -21.8032      1.00000
     58     -21.8014      1.00000
     59     -21.7987      1.00000
     60     -21.7966      1.00000
     61     -21.7946      1.00000
     62     -21.7920      1.00000
     63     -21.7819      1.00000
     64     -21.7790      1.00000
     65     -21.7385      1.00000
     66     -21.5465      1.00000
     67     -21.5047      1.00000
     68     -21.4893      1.00000
     69     -21.4864      1.00000
     70     -21.4681      1.00000
     71     -21.4132      1.00000
     72     -21.4035      1.00000
     73     -21.3916      1.00000
     74     -21.3721      1.00000
     75     -21.3719      1.00000
     76     -21.3598      1.00000
     77     -21.3558      1.00000
     78     -21.3522      1.00000
     79     -21.3466      1.00000
     80     -21.2648      1.00000
     81     -21.2339      1.00000
     82     -21.1786      1.00000
     83     -21.1383      1.00000
     84     -21.1213      1.00000
     85     -21.1014      1.00000
     86     -21.0960      1.00000
     87     -21.0795      1.00000
     88     -21.0616      1.00000
     89     -21.0586      1.00000
     90     -21.0430      1.00000
     91     -21.0350      1.00000
     92     -21.0193      1.00000
     93     -21.0053      1.00000
     94     -20.9961      1.00000
     95     -20.9898      1.00000
     96     -20.9874      1.00000
     97     -20.9817      1.00000
     98     -20.9762      1.00000
     99     -20.9614      1.00000
    100     -20.9515      1.00000
    101     -20.9491      1.00000
    102     -20.9444      1.00000
    103     -20.9382      1.00000
    104     -20.9357      1.00000
    105     -20.9297      1.00000
    106     -20.9272      1.00000
    107     -20.9211      1.00000
    108     -20.9202      1.00000
    109     -20.8999      1.00000
    110     -20.8956      1.00000
    111     -20.8832      1.00000
    112     -20.8600      1.00000
    113     -20.7708      1.00000
    114     -20.7460      1.00000
    115     -20.7400      1.00000
    116     -20.7329      1.00000
    117     -20.7264      1.00000
    118     -20.7197      1.00000
    119     -20.7154      1.00000
    120     -20.7096      1.00000
    121     -20.6378      1.00000
    122     -20.5576      1.00000
    123     -20.5508      1.00000
    124     -20.5494      1.00000
    125     -20.5493      1.00000
    126     -20.5449      1.00000
    127     -20.5400      1.00000
    128     -20.5342      1.00000
    129     -13.7360      1.00000
    130     -13.7121      1.00000
    131     -13.7090      1.00000
    132     -13.7088      1.00000
    133     -13.7068      1.00000
    134     -13.7020      1.00000
    135     -13.6989      1.00000
    136     -13.6929      1.00000
    137     -13.6883      1.00000
    138     -13.6879      1.00000
    139     -13.6846      1.00000
    140     -13.6812      1.00000
    141     -13.6796      1.00000
    142     -13.6793      1.00000
    143     -13.6753      1.00000
    144     -13.6707      1.00000
    145     -13.6695      1.00000
    146     -13.6671      1.00000
    147     -13.6633      1.00000
    148     -13.6613      1.00000
    149     -13.6605      1.00000
    150     -13.6566      1.00000
    151     -13.6534      1.00000
    152     -13.6512      1.00000
    153     -13.6454      1.00000
    154     -13.6438      1.00000
    155     -13.6434      1.00000
    156     -13.6409      1.00000
    157     -13.6378      1.00000
    158     -13.6350      1.00000
    159     -13.6333      1.00000
    160     -13.6323      1.00000
    161     -13.6301      1.00000
    162     -13.6283      1.00000
    163     -13.6259      1.00000
    164     -13.6214      1.00000
    165     -13.6202      1.00000
    166     -13.6126      1.00000
    167     -13.6057      1.00000
    168     -13.5930      1.00000
    169     -13.5927      1.00000
    170     -13.5860      1.00000
    171     -13.5822      1.00000
    172     -13.5787      1.00000
    173     -13.5746      1.00000
    174     -13.4945      1.00000
    175     -13.4719      1.00000
    176     -13.4249      1.00000
    177     -11.7981      1.00000
    178     -11.6839      1.00000
    179     -11.6177      1.00000
    180     -11.5813      1.00000
    181     -11.1978      1.00000
    182     -11.1933      1.00000
    183     -11.0753      1.00000
    184     -11.0646      1.00000
    185     -11.0222      1.00000
    186     -10.9471      1.00000
    187     -10.9413      1.00000
    188     -10.8992      1.00000
    189     -10.8936      1.00000
    190     -10.8323      1.00000
    191     -10.7950      1.00000
    192     -10.7373      1.00000
    193     -10.3972      1.00000
    194     -10.3641      1.00000
    195     -10.3149      1.00000
    196     -10.3007      1.00000
    197     -10.2629      1.00000
    198     -10.2242      1.00000
    199     -10.1808      1.00000
    200     -10.1515      1.00000
    201     -10.0733      1.00000
    202     -10.0490      1.00000
    203     -10.0210      1.00000
    204     -10.0104      1.00000
    205      -9.4638      1.00000
    206      -9.2823      1.00000
    207      -9.1640      1.00000
    208      -9.1461      1.00000
    209      -9.1279      1.00000
    210      -9.1114      1.00000
    211      -9.0928      1.00000
    212      -9.0835      1.00000
    213      -9.0710      1.00000
    214      -9.0298      1.00000
    215      -9.0076      1.00000
    216      -8.9007      1.00000
    217      -8.8639      1.00000
    218      -8.7165      1.00000
    219      -8.6599      1.00000
    220      -8.6301      1.00000
    221      -8.5023      1.00000
    222      -8.4139      1.00000
    223      -8.3083      1.00000
    224      -8.2615      1.00000
    225      -8.2383      1.00000
    226      -8.2316      1.00000
    227      -8.2150      1.00000
    228      -8.2135      1.00000
    229      -8.1943      1.00000
    230      -8.1933      1.00000
    231      -8.1821      1.00000
    232      -8.1526      1.00000
    233      -8.1248      1.00000
    234      -8.1031      1.00000
    235      -8.0880      1.00000
    236      -8.0740      1.00000
    237      -8.0504      1.00000
    238      -8.0330      1.00000
    239      -8.0271      1.00000
    240      -8.0063      1.00000
    241      -7.9837      1.00000
    242      -7.9617      1.00000
    243      -7.9446      1.00000
    244      -7.9118      1.00000
    245      -7.8550      1.00000
    246      -7.8400      1.00000
    247      -7.8299      1.00000
    248      -7.7958      1.00000
    249      -7.7788      1.00000
    250      -7.7622      1.00000
    251      -7.7560      1.00000
    252      -7.7004      1.00000
    253      -7.6828      1.00000
    254      -7.6654      1.00000
    255      -7.6554      1.00000
    256      -7.6333      1.00000
    257      -7.5829      1.00000
    258      -7.3047      1.00000
    259      -7.1192      1.00000
    260      -7.0409      1.00000
    261      -7.0295      1.00000
    262      -7.0233      1.00000
    263      -7.0095      1.00000
    264      -7.0053      1.00000
    265      -6.9904      1.00000
    266      -6.9805      1.00000
    267      -6.9714      1.00000
    268      -6.9692      1.00000
    269      -6.9506      1.00000
    270      -6.8865      1.00000
    271      -6.8800      1.00000
    272      -6.8391      1.00000
    273      -6.8319      1.00000
    274      -6.8282      1.00000
    275      -6.8186      1.00000
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    768      12.0098      0.00000
 Fermi energy:        -0.8811269095

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7888      1.00000
      2     -23.7626      1.00000
      3     -23.7509      1.00000
      4     -23.7497      1.00000
      5     -23.6382      1.00000
      6     -23.6251      1.00000
      7     -23.6143      1.00000
      8     -23.6096      1.00000
      9     -23.3705      1.00000
     10     -23.3407      1.00000
     11     -23.3331      1.00000
     12     -23.3157      1.00000
     13     -23.3034      1.00000
     14     -23.2841      1.00000
     15     -23.2699      1.00000
     16     -23.2517      1.00000
     17     -23.0681      1.00000
     18     -23.0442      1.00000
     19     -23.0295      1.00000
     20     -23.0185      1.00000
     21     -23.0153      1.00000
     22     -23.0108      1.00000
     23     -22.9979      1.00000
     24     -22.9936      1.00000
     25     -22.9921      1.00000
     26     -22.9774      1.00000
     27     -22.9616      1.00000
     28     -22.9555      1.00000
     29     -22.6243      1.00000
     30     -22.5907      1.00000
     31     -22.5735      1.00000
     32     -22.5533      1.00000
     33     -22.4563      1.00000
     34     -22.3876      1.00000
     35     -22.3708      1.00000
     36     -22.3573      1.00000
     37     -22.3481      1.00000
     38     -22.3278      1.00000
     39     -22.3145      1.00000
     40     -22.3087      1.00000
     41     -22.2977      1.00000
     42     -22.2961      1.00000
     43     -22.2772      1.00000
     44     -22.2665      1.00000
     45     -21.8517      1.00000
     46     -21.8508      1.00000
     47     -21.8323      1.00000
     48     -21.8274      1.00000
     49     -21.8255      1.00000
     50     -21.8233      1.00000
     51     -21.8213      1.00000
     52     -21.8188      1.00000
     53     -21.8139      1.00000
     54     -21.8125      1.00000
     55     -21.8106      1.00000
     56     -21.8101      1.00000
     57     -21.8032      1.00000
     58     -21.8013      1.00000
     59     -21.7984      1.00000
     60     -21.7965      1.00000
     61     -21.7943      1.00000
     62     -21.7911      1.00000
     63     -21.7806      1.00000
     64     -21.7787      1.00000
     65     -21.7357      1.00000
     66     -21.5445      1.00000
     67     -21.5038      1.00000
     68     -21.4879      1.00000
     69     -21.4844      1.00000
     70     -21.4667      1.00000
     71     -21.4125      1.00000
     72     -21.4030      1.00000
     73     -21.3910      1.00000
     74     -21.3718      1.00000
     75     -21.3713      1.00000
     76     -21.3597      1.00000
     77     -21.3557      1.00000
     78     -21.3519      1.00000
     79     -21.3465      1.00000
     80     -21.2581      1.00000
     81     -21.2198      1.00000
     82     -21.1541      1.00000
     83     -21.1346      1.00000
     84     -21.1188      1.00000
     85     -21.0933      1.00000
     86     -21.0814      1.00000
     87     -21.0702      1.00000
     88     -21.0540      1.00000
     89     -21.0492      1.00000
     90     -21.0354      1.00000
     91     -21.0146      1.00000
     92     -21.0078      1.00000
     93     -21.0006      1.00000
     94     -20.9931      1.00000
     95     -20.9851      1.00000
     96     -20.9827      1.00000
     97     -20.9786      1.00000
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    692      10.6686      0.00000
    693      10.6867      0.00000
    694      10.6896      0.00000
    695      10.7016      0.00000
    696      10.7464      0.00000
    697      10.7619      0.00000
    698      10.7802      0.00000
    699      10.8579      0.00000
    700      10.8803      0.00000
    701      10.8971      0.00000
    702      10.9017      0.00000
    703      10.9161      0.00000
    704      10.9457      0.00000
    705      10.9608      0.00000
    706      10.9674      0.00000
    707      10.9800      0.00000
    708      11.0039      0.00000
    709      11.0305      0.00000
    710      11.0478      0.00000
    711      11.0890      0.00000
    712      11.1151      0.00000
    713      11.1332      0.00000
    714      11.1372      0.00000
    715      11.1527      0.00000
    716      11.1668      0.00000
    717      11.1999      0.00000
    718      11.2221      0.00000
    719      11.2342      0.00000
    720      11.2370      0.00000
    721      11.2542      0.00000
    722      11.2856      0.00000
    723      11.3276      0.00000
    724      11.3495      0.00000
    725      11.3746      0.00000
    726      11.3906      0.00000
    727      11.4004      0.00000
    728      11.4125      0.00000
    729      11.4144      0.00000
    730      11.4464      0.00000
    731      11.4776      0.00000
    732      11.4865      0.00000
    733      11.5016      0.00000
    734      11.5042      0.00000
    735      11.5352      0.00000
    736      11.5603      0.00000
    737      11.5762      0.00000
    738      11.5801      0.00000
    739      11.5996      0.00000
    740      11.6108      0.00000
    741      11.6224      0.00000
    742      11.6389      0.00000
    743      11.6614      0.00000
    744      11.6706      0.00000
    745      11.6886      0.00000
    746      11.6938      0.00000
    747      11.6995      0.00000
    748      11.7045      0.00000
    749      11.7315      0.00000
    750      11.7394      0.00000
    751      11.7458      0.00000
    752      11.7560      0.00000
    753      11.7927      0.00000
    754      11.8076      0.00000
    755      11.8219      0.00000
    756      11.8330      0.00000
    757      11.8494      0.00000
    758      11.8564      0.00000
    759      11.8804      0.00000
    760      11.8886      0.00000
    761      11.9130      0.00000
    762      11.9271      0.00000
    763      11.9300      0.00000
    764      11.9457      0.00000
    765      11.9491      0.00000
    766      11.9748      0.00000
    767      11.9943      0.00000
    768      12.0165      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
-14.251  -0.001  -0.016 -13.505  -0.001  -0.015   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.275  -0.015  -0.004 -13.527   0.001   0.001
-13.505  -0.001  -0.015 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.004  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.015  -0.004 -13.527  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.251  -0.001  -0.016 -13.505  -0.001  -0.015   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.275  -0.015  -0.004 -13.527   0.001   0.001
-13.505  -0.001  -0.015 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.004  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.015  -0.004 -13.527  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.884   0.052  -0.155  -0.838  -0.054   0.140   0.017   0.004   0.009   0.000   0.016  -0.005  -0.009
  0.052   2.755  -0.025  -0.054  -0.725   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.155  -0.025   2.626   0.140   0.021  -0.602   0.025   0.004  -0.009  -0.005  -0.010  -0.027   0.009
 -0.838  -0.054   0.140   0.795   0.058  -0.123  -0.026   0.001  -0.007  -0.002  -0.015   0.004   0.007
 -0.054  -0.725   0.021   0.058   0.700  -0.016   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.140   0.021  -0.602  -0.123  -0.016   0.583  -0.037   0.001   0.009   0.004   0.008   0.022  -0.007
  0.017  -0.052   0.025  -0.026   0.077  -0.037   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.009  -0.007   0.005   0.009  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.007   0.010  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -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
 -0.001  -0.001   0.000   0.002   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.012
    5        0.023   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.009
    7        0.024   5.958   0.028   6.011
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.007
   10        0.024   5.958   0.028   6.009
   11        0.024   5.958   0.028   6.009
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.006
   14        0.026   5.963   0.031   6.020
   15        0.024   5.957   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.476   0.000   0.884
   19        0.408   0.476   0.000   0.884
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.884
   22        0.409   0.476   0.000   0.885
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.476   0.000   0.885
   26        0.409   0.477   0.000   0.886
   27        0.409   0.478   0.000   0.887
   28        0.408   0.475   0.000   0.883
   29        0.408   0.475   0.000   0.884
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.879
   32        0.669   1.044   0.000   1.714
   33        0.668   1.042   0.000   1.710
   34        0.670   1.046   0.000   1.716
   35        0.667   1.038   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.715
   38        0.669   1.044   0.000   1.714
   39        0.670   1.046   0.000   1.716
   40        0.670   1.048   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.043   0.000   1.712
   43        0.670   1.045   0.000   1.715
   44        0.674   1.052   0.000   1.726
   45        0.669   1.045   0.000   1.714
   46        0.669   1.044   0.000   1.713
   47        0.669   1.044   0.000   1.714
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.044   0.000   1.715
   51        0.670   1.042   0.000   1.712
   52        0.670   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.044   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.045   0.000   1.716
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.671   1.044   0.000   1.715
   61        0.670   1.044   0.000   1.714
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.716
   64        0.675   1.049   0.000   1.724
   65        0.673   1.046   0.000   1.719
   66        0.672   1.042   0.000   1.714
   67        0.671   1.041   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.713
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.674   1.049   0.000   1.723
   75        0.672   1.042   0.000   1.714
   76        0.672   1.042   0.000   1.714
   77        0.672   1.043   0.000   1.714
   78        0.672   1.043   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.251
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.699   0.000   5.250
   89        1.551   3.699   0.000   5.250
   90        1.551   3.701   0.000   5.251
   91        1.550   3.697   0.000   5.247
   92        1.550   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.291
   97        1.552   3.736   0.000   5.289
   98        1.551   3.734   0.000   5.285
   99        1.550   3.732   0.000   5.282
  100        1.551   3.733   0.000   5.284
  101        1.551   3.733   0.000   5.284
  102        1.551   3.733   0.000   5.284
  103        1.551   3.734   0.000   5.285
  104        1.551   3.734   0.000   5.284
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.286
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.284
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.284
  112        1.552   3.709   0.000   5.262
  113        1.556   3.647   0.000   5.203
  114        1.551   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.258
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.259
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.707   0.000   5.259
  124        1.552   3.705   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.705   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.749   0.000   5.299
  130        1.550   3.753   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.305
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.752   0.000   5.302
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.755   0.000   5.305
  144        1.558   3.634   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.691   0.000   5.244
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.554   3.693   0.000   5.246
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.244
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.732   0.000   5.287
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.288
  165        1.555   3.734   0.000   5.289
  166        1.555   3.734   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.288
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.253
  178        1.557   3.639   0.000   5.196
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.697   0.000   5.251
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.253
  185        1.554   3.701   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.553   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.293
  193        1.554   3.740   0.000   5.293
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.553   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.742   0.000   5.296
  200        1.554   3.742   0.000   5.296
  201        1.553   3.744   0.000   5.297
  202        1.554   3.740   0.000   5.293
  203        1.554   3.741   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.741   0.000   5.294
  208        0.453   0.688   5.977   7.118
--------------------------------------------------
tot        237.889 629.200   6.418 873.508



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.003   0.000   0.005
   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        0.007   0.059   0.000   0.066
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.033   0.000   0.038
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000   0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000  -0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000   0.000
  154        0.000   0.002   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   0.000   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        0.004   0.010   0.000   0.013
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198        0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.047   2.645   2.702
--------------------------------------------------
tot          0.039   0.197   2.645   2.881

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    151.8405: real time    152.5560
    FORNL :  cpu time      0.6582: real time      0.6612
    STRESS:  cpu time      2.0406: real time      2.0500
    FORCOR:  cpu time      0.0310: real time      0.0311
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14307.10116-13298.59372-14470.27845   370.08454  -300.70488   960.18215
  Hartree  8849.61957  9799.35766  8747.26181   239.26663  -199.47688   751.85965
  E(xc)   -3237.51404 -3233.93758 -3236.99812    -1.06891     0.16983     0.07565
  Local  -10603.58243-12536.28721-10322.45491  -611.51183   502.17789 -1708.65068
  n-local  -222.59507  -279.66881  -247.37400    13.58938    -0.45455    -1.51734
  augment   747.47320   752.31098   750.99029    -2.15592     0.29657    -0.58822
  Kinetic 19503.53825 19513.28435 19522.04448    -1.58195    13.47880    -1.87439
  Fock    -3108.58166 -3102.91500 -3108.36477    -1.14483    -1.16241     0.35512
  -------------------------------------------------------------------------------------
  Total     -78.83687   -86.54287   -65.26720     5.47712    14.32436    -0.15805
  in kB     -41.67638   -45.75008   -34.50290     2.89543     7.57244    -0.08355
  external pressure =      -40.64 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
 -----------------------------------------------------------------------------------------------
   0.388E+01 -.224E+02 0.345E+02   -.415E+01 0.222E+02 -.340E+02   0.217E+00 0.159E+00 -.404E+00
   -.113E+01 -.127E+02 0.239E+02   0.812E+00 0.123E+02 -.235E+02   0.245E+00 0.305E+00 -.336E+00
   -.681E+01 0.157E+02 0.414E+02   0.664E+01 -.161E+02 -.407E+02   0.126E+00 0.258E+00 -.492E+00
   0.127E+01 -.111E+02 0.361E+02   -.154E+01 0.107E+02 -.355E+02   0.213E+00 0.290E+00 -.452E+00
   0.181E+01 -.116E+02 0.359E+02   -.207E+01 0.113E+02 -.353E+02   0.205E+00 0.244E+00 -.443E+00
   0.422E+01 -.680E+01 0.297E+02   -.450E+01 0.650E+01 -.292E+02   0.214E+00 0.242E+00 -.427E+00
   0.478E+01 -.525E+01 0.349E+02   -.511E+01 0.493E+01 -.344E+02   0.262E+00 0.256E+00 -.434E+00
   0.369E+01 -.868E+01 0.338E+02   -.399E+01 0.836E+01 -.332E+02   0.232E+00 0.246E+00 -.431E+00
   0.758E+00 0.507E+01 -.333E+02   -.539E+00 -.472E+01 0.327E+02   -.170E+00 -.266E+00 0.469E+00
   0.303E+00 0.976E+01 -.341E+02   -.784E-01 -.945E+01 0.335E+02   -.176E+00 -.241E+00 0.437E+00
   -.307E+01 0.142E+02 -.326E+02   0.331E+01 -.139E+02 0.320E+02   -.196E+00 -.239E+00 0.464E+00
   -.178E+01 0.936E+01 -.310E+02   0.208E+01 -.904E+01 0.305E+02   -.228E+00 -.251E+00 0.426E+00
   -.563E+01 0.244E+01 -.303E+02   0.594E+01 -.214E+01 0.298E+02   -.238E+00 -.230E+00 0.428E+00
   -.172E+02 0.192E+02 -.701E+02   0.173E+02 -.188E+02 0.691E+02   -.752E-02 -.366E+00 0.778E+00
   -.945E+00 0.118E+02 -.342E+02   0.126E+01 -.115E+02 0.337E+02   -.246E+00 -.258E+00 0.434E+00
   -.381E+01 0.618E+01 -.326E+02   0.408E+01 -.586E+01 0.320E+02   -.199E+00 -.245E+00 0.420E+00
   -.168E+02 -.389E+01 -.647E+01   0.158E+02 0.365E+01 0.561E+01   0.112E+01 0.294E+00 0.878E+00
   -.143E+02 -.729E+01 -.560E+01   0.134E+02 0.656E+01 0.478E+01   0.988E+00 0.813E+00 0.840E+00
   -.142E+02 -.685E+01 -.587E+01   0.133E+02 0.606E+01 0.508E+01   0.915E+00 0.881E+00 0.811E+00
   -.116E+02 -.769E+01 -.250E+01   0.112E+02 0.696E+01 0.200E+01   0.473E+00 0.820E+00 0.505E+00
   -.127E+02 -.694E+01 -.695E+01   0.119E+02 0.627E+01 0.606E+01   0.874E+00 0.755E+00 0.919E+00
   -.138E+02 -.642E+01 -.505E+01   0.129E+02 0.567E+01 0.421E+01   0.934E+00 0.846E+00 0.864E+00
   -.136E+02 -.676E+01 -.546E+01   0.126E+02 0.603E+01 0.470E+01   0.976E+00 0.819E+00 0.768E+00
   0.144E+02 0.763E+01 0.588E+01   -.135E+02 -.690E+01 -.500E+01   -.948E+00 -.830E+00 -.904E+00
   0.137E+02 0.572E+01 0.534E+01   -.129E+02 -.495E+01 -.461E+01   -.906E+00 -.848E+00 -.752E+00
   0.157E+02 0.591E+01 0.103E+02   -.150E+02 -.530E+01 -.961E+01   -.839E+00 -.690E+00 -.756E+00
   0.147E+02 0.100E+02 0.651E+01   -.138E+02 -.914E+01 -.558E+01   -.917E+00 -.992E+00 -.964E+00
   0.138E+02 0.707E+01 0.481E+01   -.129E+02 -.634E+01 -.406E+01   -.100E+01 -.813E+00 -.776E+00
   0.129E+02 0.154E+01 0.274E+01   -.119E+02 -.830E+00 -.188E+01   -.979E+00 -.797E+00 -.878E+00
   0.133E+02 0.752E+01 0.565E+01   -.124E+02 -.676E+01 -.495E+01   -.952E+00 -.857E+00 -.718E+00
   0.135E+02 0.899E+01 0.351E+01   -.126E+02 -.836E+01 -.271E+01   -.105E+01 -.703E+00 -.822E+00
   -.215E+02 -.144E+02 -.215E+02   0.236E+02 0.146E+02 0.209E+02   -.198E+01 -.198E+00 0.564E+00
   -.184E+02 -.179E+02 -.235E+02   0.206E+02 0.182E+02 0.227E+02   -.209E+01 -.359E+00 0.785E+00
   -.252E+02 -.114E+02 -.154E+02   0.272E+02 0.117E+02 0.148E+02   -.194E+01 -.282E+00 0.538E+00
   -.220E+02 -.682E+01 -.247E+02   0.241E+02 0.700E+01 0.241E+02   -.204E+01 -.173E+00 0.689E+00
   -.209E+02 -.122E+02 -.215E+02   0.229E+02 0.124E+02 0.207E+02   -.195E+01 -.221E+00 0.743E+00
   -.206E+02 -.149E+02 -.192E+02   0.227E+02 0.152E+02 0.186E+02   -.204E+01 -.356E+00 0.553E+00
   -.195E+02 -.133E+02 -.192E+02   0.215E+02 0.135E+02 0.184E+02   -.194E+01 -.282E+00 0.740E+00
   -.195E+02 -.109E+02 -.202E+02   0.216E+02 0.112E+02 0.196E+02   -.205E+01 -.321E+00 0.624E+00
   0.271E+02 0.876E+01 0.193E+02   -.296E+02 -.930E+01 -.189E+02   0.249E+01 0.526E+00 -.463E+00
   0.225E+02 0.131E+02 0.210E+02   -.245E+02 -.133E+02 -.202E+02   0.198E+01 0.219E+00 -.833E+00
   0.214E+02 0.146E+02 0.216E+02   -.234E+02 -.149E+02 -.210E+02   0.197E+01 0.253E+00 -.666E+00
   0.209E+02 0.142E+02 0.197E+02   -.229E+02 -.144E+02 -.192E+02   0.198E+01 0.249E+00 -.500E+00
   -.143E+00 0.105E+02 0.242E+02   -.280E+01 -.113E+02 -.231E+02   0.290E+01 0.748E+00 -.111E+01
   0.210E+02 0.119E+02 0.196E+02   -.230E+02 -.122E+02 -.190E+02   0.189E+01 0.289E+00 -.583E+00
   0.208E+02 0.121E+02 0.210E+02   -.228E+02 -.123E+02 -.204E+02   0.200E+01 0.238E+00 -.683E+00
   0.208E+02 0.132E+02 0.198E+02   -.229E+02 -.135E+02 -.192E+02   0.203E+01 0.284E+00 -.655E+00
   -.840E+01 0.466E+01 -.271E+02   0.109E+02 -.476E+01 0.244E+02   -.243E+01 0.876E-01 0.260E+01
   0.672E+01 0.224E+01 -.407E+02   -.358E+01 -.279E+01 0.381E+02   -.310E+01 0.533E+00 0.264E+01
   -.107E+02 0.135E+02 -.284E+02   0.130E+02 -.132E+02 0.257E+02   -.226E+01 -.331E+00 0.274E+01
   -.997E+01 0.101E+02 -.309E+02   0.123E+02 -.985E+01 0.279E+02   -.223E+01 -.259E+00 0.301E+01
   -.938E+01 0.823E+01 -.297E+02   0.116E+02 -.803E+01 0.269E+02   -.220E+01 -.207E+00 0.277E+01
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   0.863E+02 0.466E+02 -.754E+02   -.991E+02 -.532E+02 0.873E+02   0.104E+02 0.536E+01 -.966E+01
   0.751E+02 0.523E+02 -.771E+02   -.888E+02 -.587E+02 0.906E+02   0.112E+02 0.520E+01 -.110E+02
   0.750E+02 0.514E+02 -.769E+02   -.886E+02 -.582E+02 0.904E+02   0.111E+02 0.550E+01 -.110E+02
   0.748E+02 0.465E+02 -.779E+02   -.884E+02 -.531E+02 0.912E+02   0.110E+02 0.530E+01 -.109E+02
   0.604E+02 0.467E+02 -.819E+02   -.744E+02 -.532E+02 0.949E+02   0.114E+02 0.524E+01 -.106E+02
   0.762E+02 0.502E+02 -.778E+02   -.899E+02 -.566E+02 0.912E+02   0.111E+02 0.521E+01 -.109E+02
   0.765E+02 0.486E+02 -.776E+02   -.901E+02 -.552E+02 0.912E+02   0.111E+02 0.538E+01 -.110E+02
   -.293E+02 -.310E+02 -.162E+02   0.293E+02 0.296E+02 0.154E+02   0.195E+00 0.134E+01 0.909E+00
 -----------------------------------------------------------------------------------------------
   0.137E+01 -.211E+01 0.208E+01   -.490E-12 0.263E-12 0.259E-12   -.110E+01 0.194E+01 -.175E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59505      2.64265      4.98911         0.006388     -0.001704     -0.000615
      1.59447     -1.04185     11.89565        -0.000922     -0.009057     -0.000348
      1.80246     10.16007      5.00588        -0.002192     -0.009473      0.009051
     -0.18882      6.47621     11.88464         0.001400     -0.006827     -0.001467
     10.91457      2.61809      5.00522         0.000346     -0.000764      0.003649
      8.92811     -1.03531     11.88033        -0.001202     -0.000452     -0.001081
      9.10261     10.11903      5.01598        -0.000183      0.002398      0.000836
      7.12219      6.48478     11.86292        -0.003128     -0.003112      0.002375
     -0.05293      1.25990      1.86356        -0.000445      0.007039     -0.000845
     -2.02245     -2.41126      8.76164        -0.000375      0.003772     -0.003215
     -1.86070      8.76040      1.86947        -0.000870      0.004354     -0.005148
     -3.82986      5.12184      8.75258         0.004717     -0.001023     -0.002315
      7.28014      1.23938      1.89143        -0.001160      0.005991     -0.000926
      5.31004     -2.37155      8.72458         0.004485      0.003097     -0.001883
      5.48058      8.77057      1.86809         0.000310      0.004682     -0.000025
      3.48294      5.11480      8.75803         0.002628      0.003258     -0.001743
      1.86163     -5.26898     12.34340        -0.013114      0.003009     -0.012971
      2.04140      5.94862      5.45618         0.003133      0.004316     -0.013811
      0.05712      2.29639     12.32616        -0.016374      0.006014     -0.001510
     11.18963     -1.58921      5.45068         0.006525     -0.000890      0.003490
      9.17890     -5.23885     12.33210        -0.002360      0.005895     -0.006504
      9.36912      5.94302      5.45332         0.002553      0.006754     -0.009241
      7.38057      2.27805     12.33500        -0.010808      0.004468     -0.017508
     -0.30240      5.45610      1.42165        -0.005359     -0.009824      0.013550
     -2.28000      1.81547      8.30879         0.006386      0.007089      0.007804
     -2.12353     12.95935      1.40116        -0.003188     -0.002362      0.004134
     -4.10086      9.29647      8.30976        -0.001807     -0.003660      0.007233
      7.01770      5.44775      1.43324         0.000186      0.000415      0.002256
      5.04168      1.78560      8.30734        -0.000411     -0.002065      0.018407
      5.22481     12.95945      1.42026         0.001507     -0.006869      0.000739
      3.22631      9.34233      8.30401        -0.012427     -0.002171      0.002549
      3.82988      5.38962      1.16495         0.004127      0.005457     -0.016795
      1.84693      1.74068      8.05265         0.001910     -0.003738     -0.008256
      2.03089     12.89137      1.14688         0.002600     -0.005241     -0.015986
      0.02962      9.28938      8.04440         0.006962      0.000778      0.008155
     11.15689      5.38549      1.16871        -0.002875      0.001468     -0.004926
      9.19350      1.73959      8.06682         0.012220      0.009694      0.000818
      9.34773     12.90839      1.15499         0.019576      0.009289     -0.003392
      7.36377      9.23821      8.06148         0.006428      0.003082     -0.005278
     -0.28881     -1.50345      5.71074        -0.009621     -0.009519      0.006444
     -2.28106     -5.16830     12.57048         0.007163      0.006421      0.000431
     -2.09195      6.01475      5.70853        -0.000835     -0.011661      0.008000
     -4.08223      2.33712     12.58351        -0.005509     -0.005689      0.012114
      7.11093     -1.50997      5.72586         0.020592      0.004897      0.007817
      5.04628     -5.17981     12.59646         0.001538      0.003610      0.002322
      5.22818      5.99812      5.71988        -0.002330      0.003950     -0.000566
      3.24564      2.34975     12.58370         0.018670      0.015584     -0.009358
      3.77118      2.41268      1.04489         0.009217     -0.009524      0.007062
      1.76536     -1.26697      8.01218        -0.003558     -0.006199      0.001242
      1.97303      9.92257      1.05705        -0.000215     -0.017555      0.001264
     -0.00982      6.29787      7.94105         0.004342     -0.013996     -0.007674
     11.10634      2.40155      1.06716         0.009266     -0.003029     -0.000148
      9.19031     -1.24400      7.96240        -0.015209     -0.000209      0.000663
      9.29972      9.92391      1.05953         0.011411     -0.001610      0.007676
      7.31936      6.26019      7.94582         0.000399     -0.006758     -0.010584
     -0.23685      1.48063      5.81970        -0.001100      0.011624      0.002671
     -2.22349     -2.18697     12.68655         0.001166      0.010026      0.012422
     -2.05136      8.99639      5.81480        -0.004725      0.002905      0.002721
     -4.02890      5.31119     12.68197        -0.002457      0.018760      0.011090
      7.10071      1.46373      5.82953        -0.003425      0.001375      0.009863
      5.09655     -2.19587     12.70086        -0.001865      0.023390     -0.000843
      5.27708      8.98387      5.82239        -0.006155      0.002902      0.009022
      3.29253      5.33205     12.68087         0.002843     -0.009224      0.003183
      3.63795     -0.20899      2.67597        -0.002980     -0.012953     -0.020458
      1.61379     -3.86863      9.64049         0.008407     -0.001381     -0.011969
      1.83907      7.31392      2.72675        -0.006559      0.010346     -0.016555
     -0.13640      3.68087      9.60509         0.001974      0.000700     -0.014096
     10.96215     -0.21095      2.72599        -0.002170     -0.002900     -0.001869
      8.99168     -3.85794      9.61654        -0.003517     -0.001882     -0.006704
      9.16298      7.31233      2.72838         0.001022      0.001253     -0.014524
      7.18159      3.64690      9.61562         0.001739      0.005269      0.006299
     -0.09902      4.08974      4.14964         0.001416      0.001544      0.008014
     -2.08249      0.42636     11.02488        -0.008746     -0.007015      0.001251
     -1.95763     11.59510      4.11830        -0.007451      0.008601      0.019843
     -3.88820      7.92702     11.02827        -0.001512     -0.012652      0.004431
      7.22345      4.07835      4.15913         0.005974      0.000328      0.001537
      5.23811      0.41682     11.03540         0.006245     -0.016926      0.010694
      5.46403     11.58728      4.14424        -0.008244      0.010899      0.013446
      3.43520      7.94493     11.02171        -0.002869     -0.000508      0.004659
     -1.80311     -1.94939      5.85197         0.008487      0.004811     -0.014687
     -3.80140     -5.61273     12.70295        -0.002919     -0.004420      0.005769
     -3.61410      5.57321      5.83789         0.008121      0.005973      0.002048
     -5.60410      1.89846     12.71652        -0.002275     -0.003417      0.010840
      5.60647     -1.97242      5.91118         0.023088      0.001774      0.012581
      3.52860     -5.63505     12.73125        -0.003341     -0.004128      0.005033
      3.70448      5.56232      5.85023         0.003678     -0.005282     -0.005224
      1.72189      1.91773     12.71323        -0.019124     -0.014969      0.021324
      5.35282      5.82920      1.03987        -0.000338     -0.002400      0.001453
      3.37456      2.16017      7.91990         0.004770     -0.010872      0.006838
      3.55611     13.31991      1.03046         0.009406      0.008848     -0.010103
      1.55585      9.72359      7.92459        -0.001659     -0.008980      0.011245
     12.67924      5.82695      1.03757        -0.001026      0.000903      0.000137
     10.70700      2.20596      7.92607         0.002522     -0.006108      0.000682
     10.86791     13.35278      1.00942         0.003306     -0.004730      0.007770
      8.88618      9.67016      7.91897         0.003356     -0.001035     -0.001963
      3.87920      1.35149      2.25777        -0.010806     -0.002665      0.006169
      1.79444     -2.28384      9.26735        -0.004906     -0.013608     -0.005592
      2.10342      8.86896      2.27984        -0.002455     -0.002535     -0.003898
      0.11945      5.24124      9.16488        -0.002079     -0.000692     -0.003933
     11.22277      1.34947      2.29378        -0.003074     -0.003341     -0.000073
      9.29437     -2.30515      9.18172        -0.010392     -0.004874      0.000846
      9.41815      8.87051      2.28458        -0.007412     -0.012910      0.000571
      7.45051      5.20000      9.16281        -0.008444      0.003016     -0.001348
     -0.36161      2.53327      4.59535         0.007983      0.006779      0.002894
     -2.33770     -1.13327     11.46195         0.008590     -0.000201      0.006976
     -2.20010     10.04412      4.58646        -0.009636      0.011333     -0.012722
     -4.16411      6.37249     11.46751         0.005214      0.000050     -0.005899
      6.97331      2.52216      4.60958         0.006179      0.009682      0.015190
      4.97343     -1.13911     11.47966        -0.005663      0.002415      0.002647
      5.17737     10.03605      4.59413         0.013134      0.004950     -0.008304
      3.17206      6.38381     11.45409         0.006620      0.011447     -0.010343
      5.02754      2.31906      0.09411        -0.004958     -0.005434      0.014366
      3.08102     -1.43633      7.14977         0.005606     -0.008755      0.014925
      3.21856      9.85681      0.08541         0.004818     -0.002938      0.017726
      1.23602      6.21934      6.97069         0.006326     -0.004590      0.010518
     12.35659      2.31686      0.10180         0.006259     -0.007171     -0.003882
     10.43234     -1.32989      6.99075        -0.006466     -0.003383      0.001826
     10.54989      9.83955      0.09635         0.006038     -0.006379      0.000136
      8.56321      6.19576      6.97182        -0.003585     -0.002266      0.011488
     -1.48320      1.55717      6.78757        -0.001426     -0.001039     -0.006729
     -3.46821     -2.10445     13.65925        -0.004341      0.002008     -0.009853
     -3.29374      9.05936      6.78988        -0.010015      0.008482     -0.004286
     -5.27340      5.38477     13.65402         0.004454      0.012605      0.006791
      5.84508      1.52203      6.78879        -0.006692      0.018641      0.007017
      3.85376     -2.11629     13.67469        -0.005961      0.007761      0.000882
      4.02084      9.07423      6.77925        -0.009783      0.004696     -0.010111
      2.04482      5.41056     13.64873        -0.004980     -0.003919      0.006890
      4.84987     -1.08252      2.05344        -0.003303     -0.004946      0.000644
      2.83964     -4.70662      8.97592         0.007360      0.004297     -0.012665
      3.04837      6.42752      2.10238         0.004884     -0.002155     -0.011075
      1.07963      2.79850      8.98341         0.003162     -0.010344     -0.008794
     12.17542     -1.08935      2.09872         0.004499      0.004634      0.000239
     10.19678     -4.76261      9.01092         0.001456      0.007263      0.003689
     10.37481      6.42762      2.10387         0.006821      0.007504     -0.007696
      8.39904      2.75605      9.01605         0.009263      0.007656     -0.003234
     -1.31006      4.97780      4.76857        -0.005731     -0.002596      0.000734
     -3.30393      1.29454     11.64965         0.004862     -0.004933      0.005561
      0.45872     -2.53809      4.74362        -0.006274      0.007233      0.023125
     -5.09527      8.82559     11.64130        -0.011280      0.001295      0.004049
      6.00670      4.95831      4.78009        -0.005346     -0.008449      0.007516
      4.02584      1.30525     11.65204        -0.001527     -0.008600     -0.006339
      4.27743     12.49875      4.76794         0.005755     -0.010358      0.004777
      2.22631      8.82345     11.65463        -0.003900     -0.003357      0.004524
      3.77871     -0.22920      4.26749         0.006902     -0.001172     -0.013635
      1.73222     -3.95044     11.22437        -0.004125      0.009483     -0.001659
      1.93349      7.26372      4.31814         0.005108      0.011902     -0.019050
     -0.04924      3.62081     11.19686         0.014443      0.010629     -0.013042
     11.05261     -0.27175      4.31747         0.002142      0.010923     -0.000230
      9.06033     -3.91186     11.20919        -0.002222      0.001342     -0.005214
      9.25830      7.26282      4.32011        -0.002417      0.009750     -0.004172
      7.25996      3.60305     11.20837        -0.003032      0.002245     -0.013252
     -0.18701      4.13774      2.55740         0.000280     -0.012725      0.006553
     -2.16896      0.48867      9.43382         0.005568      0.009178     -0.000544
     -2.04852     11.63425      2.52969         0.010507     -0.035865     -0.017160
     -3.97463      7.97266      9.43597        -0.004467     -0.004330      0.004503
      7.12506      4.12816      2.56776        -0.001362     -0.006663      0.000567
      5.15366      0.46965      9.44399        -0.003069      0.003813     -0.007837
      5.36173     11.63871      2.55250         0.013051     -0.003398      0.001165
      3.33977      8.01556      9.43146         0.006446      0.000637     -0.001602
      3.67970      3.87883      1.72524        -0.002773     -0.007460      0.006595
      1.67584      0.23293      8.61877         0.002779     -0.004679     -0.008354
      1.86751     11.39161      1.73397         0.007724     -0.004207     -0.017879
     -0.11919      7.77385      8.60166         0.004558      0.000450      0.004181
     11.01042      3.87508      1.73414         0.002522     -0.005919      0.004073
      9.09064      0.22678      8.63226        -0.011360     -0.002805      0.008140
      9.20356     11.39895      1.72147        -0.000774      0.007474     -0.007102
      7.21426      7.72746      8.62387        -0.000685     -0.007306      0.009013
     -0.13808      0.00789      5.15294         0.013884      0.000229     -0.009692
     -2.13395     -3.65661     12.00975        -0.000120      0.006444     -0.002793
     -1.94115      7.52535      5.14529         0.001692      0.002522      0.001238
     -3.93113      3.84237     12.00884        -0.019008      0.007301     -0.001123
      7.22794     -0.00048      5.15180         0.000541      0.000477     -0.000925
      5.18630     -3.66911     12.03433         0.003528      0.008942     -0.003248
      5.37526      7.50911      5.15907         0.005079      0.008799      0.001246
      3.39797      3.85854     12.01571        -0.004259      0.011667     -0.001117
      1.30823      4.54943      4.72883        -0.001203     -0.001411      0.000740
     -0.68036      0.89760     11.60520         0.007271     -0.013709     -0.005230
     -0.54415     12.06138      4.68195        -0.029249      0.024356      0.018366
     -2.47923      8.37189     11.61520        -0.000936     -0.005283     -0.002369
      8.63147      4.54645      4.72807         0.003694     -0.009748     -0.002331
      6.64537      0.87781     11.61301        -0.004215     -0.000997     -0.000027
      6.87704     12.03567      4.72003        -0.004788      0.007433      0.009054
      4.84303      8.40069     11.60198         0.002869      0.001275      0.002046
      2.22533     -0.68758      2.13358        -0.008913      0.010173     -0.012125
      0.21576     -4.34719      9.05834         0.000513      0.008140     -0.000033
      0.43031      6.85426      2.15094         0.003661      0.000356      0.000044
     -1.54121      3.21558      9.02733        -0.007268     -0.008686      0.005280
      9.55630     -0.67379      2.14504        -0.004238     -0.001146      0.001076
      7.58486     -4.30156      9.02289        -0.003283     -0.000884     -0.007143
      7.75406      6.84675      2.15862        -0.007485     -0.004762     -0.005765
      5.77835      3.18549      9.02954        -0.006552      0.004467     -0.002348
      1.16371      1.77471      6.58024         0.002157     -0.005480     -0.003331
     -0.82422     -1.89194     13.45111        -0.005818      0.004129     -0.010870
     -0.65304      9.31466      6.56970         0.003526     -0.000309     -0.000260
     -2.62254      5.60188     13.43334         0.006701     -0.003892      0.001247
      8.49215      1.76619      6.60376         0.002571      0.008860     -0.005281
      6.49855     -1.89704     13.45798        -0.003841      0.000965     -0.007225
      6.66948      9.27486      6.59602         0.003643      0.003209     -0.005271
      4.68594      5.63487     13.44696         0.009479      0.005528     -0.014315
      2.37376      2.11901      0.28253        -0.005019     -0.007904      0.008185
      0.41109     -1.54766      7.17226        -0.003753     -0.012654     -0.003278
      0.57396      9.62137      0.29657         0.009746     -0.001719     -0.001262
     -1.40580      5.98729      7.17872        -0.004950     -0.006116      0.006269
      9.70944      2.10042      0.30506        -0.009305      0.001171      0.009960
      7.80690     -1.53089      7.18691        -0.011397     -0.003450      0.005440
      7.90136      9.62747      0.29599        -0.001016     -0.003431      0.020111
      5.91812      5.96363      7.18791        -0.003997     -0.004953      0.001910
      3.84768     -1.56270      5.48920        -0.008111      0.005236     -0.008682
 -----------------------------------------------------------------------------------
    total drift:                                0.012498      0.069213      0.033215


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84480256 eV

  energy  without entropy=    -2156.84480256  energy(sigma->0) =    -2156.84480256

 d Force = 0.1132313E-02[ 0.679E-03, 0.159E-02]  d Energy = 0.1125388E-02 0.693E-05
 d Force =-0.1834621E+01[-0.184E+01,-0.183E+01]  d Ewald  =-0.1834622E+01 0.122E-05


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


    POTLOK:  cpu time      1.5822: real time      1.5878


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.001125  1 .order   -0.001132   -0.001586   -0.000679
  (g-gl).g = 0.353E-02      g.g   = 0.399E-02  gl.gl    = 0.519E-02
 g(Force)  = 0.399E-02   g(Stress)= 0.000E+00 ortho     = 0.147E-03
 gamma     =   0.68079
 trial     =   0.38751
 opt step  =   0.70406  (harmonic =   0.67770) maximal distance =0.00715159
 next E    = -2156.845076   (d E  =  -0.00140)


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


    WAVPRE:  cpu time      0.0201: real time      0.0899
    FEWALD:  cpu time      0.0109: real time      0.0109
    ORTHCH:  cpu time      0.6766: real time      0.6799
    POTLOK:  cpu time      1.5798: real time      1.5854
    EDDIAG:  cpu time     86.2091: real time     86.6108
    CHARGE:  cpu time      0.2271: real time      0.2281
 writing wavefunctions
     LOOP+:  cpu time   2401.6454: real time   2421.1021


--------------------------------------- Ionic step       19  -------------------------------------------




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


    POTLOK:  cpu time      0.0567: real time      0.0571
    SETDIJ:  cpu time      1.5199: real time      1.5264
    TRIAL :  cpu time     83.5749: real time     84.1384
    CORREC:  cpu time     83.8703: real time     84.3055
    CHARGE:  cpu time      0.2247: real time      0.2260
    --------------------------------------------
      LOOP:  cpu time    169.2618: real time    170.2690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6164698E-01  (-0.5082752E-01)
 number of electron    1125.0000026 magnetization       3.0000000
 augmentation part      144.4775533 magnetization       2.2109780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27396.92100270
  -exchange      EXHF   =      4799.17520065
  -V(xc)+E(xc)   XCENC  =      1949.70978646
  PAW double counting   =    316977.25956100  -316146.69985331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.88014500
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.78315470 eV

  energy without entropy =    -2156.78315470  energy(sigma->0) =    -2156.78315470
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0560: real time      0.0563
    SETDIJ:  cpu time      1.5233: real time      1.5288
    TRIAL :  cpu time     83.6364: real time     84.0747
    CORREC:  cpu time     83.8668: real time     84.2762
    CHARGE:  cpu time      0.2264: real time      0.2274
    --------------------------------------------
      LOOP:  cpu time    169.3100: real time    170.1704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5082763E-01  (-0.9406527E-02)
 number of electron    1125.0000026 magnetization       3.0000000
 augmentation part      144.4788050 magnetization       2.2108881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27397.92506255
  -exchange      EXHF   =      4799.17119625
  -V(xc)+E(xc)   XCENC  =      1949.70913158
  PAW double counting   =    316985.45139965  -316154.87331123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11004.94063422
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83398234 eV

  energy without entropy =    -2156.83398234  energy(sigma->0) =    -2156.83398234
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0570
    SETDIJ:  cpu time      1.5198: real time      1.5253
    TRIAL :  cpu time     83.5925: real time     84.0065
    CORREC:  cpu time     83.8633: real time     84.2787
    CHARGE:  cpu time      0.2247: real time      0.2257
    --------------------------------------------
      LOOP:  cpu time    169.2582: real time    170.1077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9406509E-02  (-0.1291551E-02)
 number of electron    1125.0000026 magnetization       3.0000000
 augmentation part      144.4784722 magnetization       2.2106979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27397.70979432
  -exchange      EXHF   =      4799.17456753
  -V(xc)+E(xc)   XCENC  =      1949.70963768
  PAW double counting   =    316994.22115275  -316163.65882276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.15342792
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84338885 eV

  energy without entropy =    -2156.84338885  energy(sigma->0) =    -2156.84338885
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0563
    SETDIJ:  cpu time      1.5203: real time      1.5256
    TRIAL :  cpu time     83.5537: real time     83.9602
    CORREC:  cpu time     84.0786: real time     84.4838
    CHARGE:  cpu time      0.2256: real time      0.2265
    --------------------------------------------
      LOOP:  cpu time    169.4353: real time    170.2663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1291553E-02  (-0.2448858E-03)
 number of electron    1125.0000026 magnetization       3.0000000
 augmentation part      144.4787759 magnetization       2.2108440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27397.63628104
  -exchange      EXHF   =      4799.17749327
  -V(xc)+E(xc)   XCENC  =      1949.71009522
  PAW double counting   =    316993.35320459  -316162.78025481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.24223583
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84468040 eV

  energy without entropy =    -2156.84468040  energy(sigma->0) =    -2156.84468040
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0573
    SETDIJ:  cpu time      1.5248: real time      1.5302
    TRIAL :  cpu time     83.5101: real time     84.0102
    CORREC:  cpu time     83.8361: real time     84.3257
    CHARGE:  cpu time      0.2255: real time      0.2268
    --------------------------------------------
      LOOP:  cpu time    169.1655: real time    170.1647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2448860E-03  (-0.6203599E-04)
 number of electron    1125.0000026 magnetization       3.0000000
 augmentation part      144.4786452 magnetization       2.2108270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27397.68012793
  -exchange      EXHF   =      4799.18025453
  -V(xc)+E(xc)   XCENC  =      1949.71136921
  PAW double counting   =    316992.10422524  -316161.53783139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.19611314
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84492529 eV

  energy without entropy =    -2156.84492529  energy(sigma->0) =    -2156.84492529
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0564
    SETDIJ:  cpu time      1.5214: real time      1.5279
    TRIAL :  cpu time     83.5824: real time     84.0194
    CORREC:  cpu time     84.1246: real time     84.5794
    CHARGE:  cpu time      0.2270: real time      0.2280
    --------------------------------------------
      LOOP:  cpu time    169.5126: real time    170.4239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6203625E-04  (-0.2203086E-04)
 number of electron    1125.0000026 magnetization       3.0000000
 augmentation part      144.4786371 magnetization       2.2108215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27397.67397724
  -exchange      EXHF   =      4799.18014187
  -V(xc)+E(xc)   XCENC  =      1949.71105824
  PAW double counting   =    316991.41220841  -316160.84328405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.20443276
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84498732 eV

  energy without entropy =    -2156.84498732  energy(sigma->0) =    -2156.84498732
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0574
    SETDIJ:  cpu time      1.5203: real time      1.5260
    TRIAL :  cpu time     83.6554: real time     84.0983
    CORREC:  cpu time     84.4570: real time     84.8953
    CHARGE:  cpu time      0.2277: real time      0.2287
    --------------------------------------------
      LOOP:  cpu time    169.9185: real time    170.8197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2203109E-04  (-0.1028084E-04)
 number of electron    1125.0000026 magnetization       3.0000000
 augmentation part      144.4786682 magnetization       2.2108172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27397.67206850
  -exchange      EXHF   =      4799.18013008
  -V(xc)+E(xc)   XCENC  =      1949.71097229
  PAW double counting   =    316991.27429778  -316160.70571169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.20592751
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84500935 eV

  energy without entropy =    -2156.84500935  energy(sigma->0) =    -2156.84500935
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0563
    SETDIJ:  cpu time      1.5271: real time      1.5330
    TRIAL :  cpu time     83.6366: real time     84.0726
    CORREC:  cpu time     83.9748: real time     84.4018
    CHARGE:  cpu time      0.2239: real time      0.2249
    --------------------------------------------
      LOOP:  cpu time    169.4301: real time    170.3026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1028072E-04  (-0.5391207E-05)
 number of electron    1125.0000026 magnetization       3.0000000
 augmentation part      144.4786350 magnetization       2.2107947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27397.67500946
  -exchange      EXHF   =      4799.18038202
  -V(xc)+E(xc)   XCENC  =      1949.71107858
  PAW double counting   =    316991.48006589  -316160.91240737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.20242749
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84501963 eV

  energy without entropy =    -2156.84501963  energy(sigma->0) =    -2156.84501963
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0566
    SETDIJ:  cpu time      1.5248: real time      1.5306
    TRIAL :  cpu time     83.7735: real time     84.2101
    CORREC:  cpu time     83.8926: real time     84.3345
    CHARGE:  cpu time      0.2237: real time      0.2249
    --------------------------------------------
      LOOP:  cpu time    169.4818: real time    170.3702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5391003E-05  (-0.3118922E-05)
 number of electron    1125.0000026 magnetization       3.0000000
 augmentation part      144.4786602 magnetization       2.2107956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27397.67350730
  -exchange      EXHF   =      4799.18050911
  -V(xc)+E(xc)   XCENC  =      1949.71108172
  PAW double counting   =    316991.72611821  -316161.15761931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.20490566
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84502502 eV

  energy without entropy =    -2156.84502502  energy(sigma->0) =    -2156.84502502
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0574
    SETDIJ:  cpu time      1.5210: real time      1.5263
    TRIAL :  cpu time     83.6267: real time     84.1024
    CORREC:  cpu time     83.9021: real time     84.3575
    CHARGE:  cpu time      0.2250: real time      0.2260
    --------------------------------------------
      LOOP:  cpu time    169.3331: real time    170.2739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3118908E-05  (-0.2208454E-05)
 number of electron    1125.0000026 magnetization       3.0000000
 augmentation part      144.4786783 magnetization       2.2107953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27397.67395096
  -exchange      EXHF   =      4799.18050220
  -V(xc)+E(xc)   XCENC  =      1949.71108987
  PAW double counting   =    316991.85060281  -316161.28248871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.20408155
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84502814 eV

  energy without entropy =    -2156.84502814  energy(sigma->0) =    -2156.84502814
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0568
    SETDIJ:  cpu time      1.5230: real time      1.5285
    TRIAL :  cpu time     83.7113: real time     84.1199
    CORREC:  cpu time     84.0714: real time     84.4851
    CHARGE:  cpu time      0.2249: real time      0.2260
    --------------------------------------------
      LOOP:  cpu time    169.5882: real time    170.4410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2208315E-05  (-0.2192076E-05)
 number of electron    1125.0000026 magnetization       3.0000000
 augmentation part      144.4786466 magnetization       2.2107770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27397.67585779
  -exchange      EXHF   =      4799.18047111
  -V(xc)+E(xc)   XCENC  =      1949.71111618
  PAW double counting   =    316991.89567564  -316161.32797028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.20176341
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84503035 eV

  energy without entropy =    -2156.84503035  energy(sigma->0) =    -2156.84503035
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0565
    SETDIJ:  cpu time      1.5217: real time      1.5281
    TRIAL :  cpu time     83.6984: real time     84.1364
    CORREC:  cpu time     84.0568: real time     84.4778
    CHARGE:  cpu time      0.2237: real time      0.2246
    --------------------------------------------
      LOOP:  cpu time    169.5578: real time    170.4369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2192030E-05  (-0.3298225E-05)
 number of electron    1125.0000026 magnetization       3.0000000
 augmentation part      144.4786469 magnetization       2.2107615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27397.67525685
  -exchange      EXHF   =      4799.18027876
  -V(xc)+E(xc)   XCENC  =      1949.71105437
  PAW double counting   =    316991.91943373  -316161.35118327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.20265749
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84503254 eV

  energy without entropy =    -2156.84503254  energy(sigma->0) =    -2156.84503254
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0572
    SETDIJ:  cpu time      1.5233: real time      1.5287
    TRIAL :  cpu time    110.7161: real time    111.2792
    CORREC:  cpu time     83.7947: real time     84.1989
    CHARGE:  cpu time      0.2256: real time      0.2266
    --------------------------------------------
      LOOP:  cpu time    196.3267: real time    197.3041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3298240E-05  (-0.4780250E-05)
 number of electron    1125.0000026 magnetization       3.0000000
 augmentation part      144.4786970 magnetization       2.2107590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27397.67486172
  -exchange      EXHF   =      4799.17993289
  -V(xc)+E(xc)   XCENC  =      1949.71097451
  PAW double counting   =    316991.96831845  -316161.40013743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.20256074
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84503584 eV

  energy without entropy =    -2156.84503584  energy(sigma->0) =    -2156.84503584
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0570
    SETDIJ:  cpu time      1.5214: real time      1.5269
    TRIAL :  cpu time     83.5877: real time     83.9819
    CORREC:  cpu time    124.4051: real time    125.0020
    CHARGE:  cpu time      3.3112: real time      3.3250
    --------------------------------------------
      LOOP:  cpu time    212.8831: real time    213.9022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4780597E-05  (-0.6343161E-05)
 number of electron    1125.0000026 magnetization       3.0000000
 augmentation part      144.4786957 magnetization       2.2107437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27397.67797334
  -exchange      EXHF   =      4799.17971069
  -V(xc)+E(xc)   XCENC  =      1949.71102461
  PAW double counting   =    316991.94394842  -316161.37653073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.19851846
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84504062 eV

  energy without entropy =    -2156.84504062  energy(sigma->0) =    -2156.84504062
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2803
    SETDIJ:  cpu time      1.5236: real time      1.5290
    TRIAL :  cpu time     83.5080: real time     83.9378
    CORREC:  cpu time     83.7980: real time     84.2135
    CHARGE:  cpu time      0.2249: real time      0.2259
    --------------------------------------------
      LOOP:  cpu time    169.3838: real time    170.2395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6342772E-05  (-0.5692396E-05)
 number of electron    1125.0000026 magnetization       3.0000000
 augmentation part      144.4786770 magnetization       2.2107369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27397.68021643
  -exchange      EXHF   =      4799.17942796
  -V(xc)+E(xc)   XCENC  =      1949.71104928
  PAW double counting   =    316991.71782018  -316161.15004735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.19637880
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84504696 eV

  energy without entropy =    -2156.84504696  energy(sigma->0) =    -2156.84504696
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0574
    SETDIJ:  cpu time      1.5186: real time      1.5241
    TRIAL :  cpu time     83.5327: real time     83.9757
    CORREC:  cpu time     83.5639: real time     84.0893
    CHARGE:  cpu time      0.2257: real time      0.2270
    --------------------------------------------
      LOOP:  cpu time    168.8990: real time    169.8873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5692686E-05  (-0.3585438E-05)
 number of electron    1125.0000027 magnetization       3.0000000
 augmentation part      144.4786967 magnetization       2.2107521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27397.67944733
  -exchange      EXHF   =      4799.17888820
  -V(xc)+E(xc)   XCENC  =      1949.71092479
  PAW double counting   =    316991.52414094  -316160.95616650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.19669095
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84505266 eV

  energy without entropy =    -2156.84505266  energy(sigma->0) =    -2156.84505266
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0559
    SETDIJ:  cpu time      1.5189: real time      1.5245
    TRIAL :  cpu time     83.3710: real time     83.9141
    CORREC:  cpu time     83.5062: real time     84.0376
    CHARGE:  cpu time      0.2250: real time      0.2259
    --------------------------------------------
      LOOP:  cpu time    168.6886: real time    169.7824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3585572E-05  (-0.2082101E-05)
 number of electron    1125.0000027 magnetization       3.0000000
 augmentation part      144.4787044 magnetization       2.2107690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27397.68095313
  -exchange      EXHF   =      4799.17871068
  -V(xc)+E(xc)   XCENC  =      1949.71094015
  PAW double counting   =    316991.42739357  -316160.86002001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.19442570
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84505624 eV

  energy without entropy =    -2156.84505624  energy(sigma->0) =    -2156.84505624
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0582
    SETDIJ:  cpu time      1.5225: real time      1.5281
    TRIAL :  cpu time     83.5434: real time     84.0067
    CORREC:  cpu time     84.2345: real time     84.6398
    CHARGE:  cpu time      0.2255: real time      0.2265
    --------------------------------------------
      LOOP:  cpu time    169.5848: real time    170.4833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2081902E-05  (-0.1184270E-05)
 number of electron    1125.0000027 magnetization       3.0000000
 augmentation part      144.4787023 magnetization       2.2107815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27397.68176796
  -exchange      EXHF   =      4799.17876551
  -V(xc)+E(xc)   XCENC  =      1949.71101137
  PAW double counting   =    316991.37641948  -316160.80910984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.19367509
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84505833 eV

  energy without entropy =    -2156.84505833  energy(sigma->0) =    -2156.84505833
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0568: real time      0.0572
    SETDIJ:  cpu time      1.5221: real time      1.5275
    TRIAL :  cpu time     83.6273: real time     84.0364
    CORREC:  cpu time    129.3350: real time    129.9566
    CHARGE:  cpu time      3.3590: real time      3.3732
    --------------------------------------------
      LOOP:  cpu time    217.9012: real time    218.9656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1184511E-05  (-0.7386444E-06)
 number of electron    1125.0000027 magnetization       3.0000000
 augmentation part      144.4787095 magnetization       2.2107959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27397.68094146
  -exchange      EXHF   =      4799.17873959
  -V(xc)+E(xc)   XCENC  =      1949.71102211
  PAW double counting   =    316991.34522448  -316160.77775201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.19465041
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84505951 eV

  energy without entropy =    -2156.84505951  energy(sigma->0) =    -2156.84505951
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(  20)  ---------------------------------------


    POTLOK:  cpu time      0.1251: real time      0.1257
    SETDIJ:  cpu time      1.5212: real time      1.5266
    TRIAL :  cpu time     83.5871: real time     83.9817
    CORREC:  cpu time     83.7531: real time     84.1709
    EDDIAG:  cpu time     81.7944: real time     82.1807
    CHARGE:  cpu time      0.2498: real time      0.2509
    --------------------------------------------
      LOOP:  cpu time    251.0928: real time    252.3034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7386679E-06  (-0.5043675E-06)
 number of electron    1125.0000027 magnetization       3.0000000
 augmentation part      144.4787152 magnetization       2.2108103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42073.81059196
  -Hartree energ DENC   =    -27397.68119026
  -exchange      EXHF   =      4799.17870741
  -V(xc)+E(xc)   XCENC  =      1949.71104083
  PAW double counting   =    316991.34361919  -316160.77629897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.19424138
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84506025 eV

  energy without entropy =    -2156.84506025  energy(sigma->0) =    -2156.84506025
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9236


 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  -6.4510       2  -6.3543       3  -6.4280       4  -6.3644       5  -6.4150
       6  -6.3725       7  -6.3732       8  -6.3889       9  -6.4187      10  -6.3595
      11  -6.3902      12  -6.3645      13  -6.4181      14  -6.1911      15  -6.4047
      16  -6.4153      17 -69.3449      18 -69.4001      19 -69.4042      20 -69.3603
      21 -69.3968      22 -69.3972      23 -69.3770      24 -69.4088      25 -69.3835
      26 -69.4091      27 -69.3730      28 -69.4005      29 -69.3940      30 -69.4202
      31 -69.4239      32 -84.0341      33 -84.0546      34 -84.0275      35 -84.0464
      36 -84.0288      37 -84.0107      38 -84.0177      39 -84.0061      40 -84.0117
      41 -84.0297      42 -84.0206      43 -84.0106      44 -83.8760      45 -84.0191
      46 -84.0351      47 -84.0177      48 -83.9950      49 -83.9724      50 -84.0197
      51 -84.0282      52 -84.0244      53 -83.9566      54 -84.0076      55 -84.0234
      56 -84.0228      57 -84.0292      58 -84.0363      59 -84.0114      60 -84.0099
      61 -84.0000      62 -84.0256      63 -84.0115      64 -83.6986      65 -83.6376
      66 -83.6828      67 -83.6971      68 -83.6853      69 -83.6757      70 -83.6881
      71 -83.6718      72 -83.6869      73 -83.6670      74 -83.7157      75 -83.6884
      76 -83.6885      77 -83.6579      78 -83.6844      79 -83.6789      80 -64.7079
      81 -64.7594      82 -64.7517      83 -64.7485      84 -64.6475      85 -64.7666
      86 -64.7704      87 -64.7566      88 -64.7667      89 -64.7673      90 -64.7693
      91 -64.7477      92 -64.7590      93 -64.7459      94 -64.7579      95 -64.7403
      96 -65.5808      97 -65.5402      98 -65.5668      99 -65.5799     100 -65.5705
     101 -65.5627     102 -65.5597     103 -65.5721     104 -65.5769     105 -65.5594
     106 -65.6219     107 -65.5685     108 -65.5740     109 -65.5338     110 -65.5803
     111 -65.5768     112 -64.6402     113 -64.7019     114 -64.6479     115 -64.6402
     116 -64.6552     117 -64.6191     118 -64.6281     119 -64.6496     120 -64.6463
     121 -64.6508     122 -64.6522     123 -64.6530     124 -64.6412     125 -64.6262
     126 -64.6471     127 -64.6413     128 -65.4837     129 -65.4356     130 -65.4597
     131 -65.4632     132 -65.4429     133 -65.4341     134 -65.4507     135 -65.4341
     136 -65.4437     137 -65.4368     138 -65.4821     139 -65.4579     140 -65.4614
     141 -65.4356     142 -65.4213     143 -65.4400     144 -64.7170     145 -64.3774
     146 -64.4218     147 -64.4310     148 -64.4256     149 -64.4062     150 -64.4240
     151 -64.4093     152 -64.4221     153 -64.4068     154 -64.4633     155 -64.4204
     156 -64.4232     157 -64.3952     158 -64.4391     159 -64.4188     160 -65.4585
     161 -65.4744     162 -65.4457     163 -65.4339     164 -65.4431     165 -65.4305
     166 -65.4257     167 -65.4407     168 -65.4608     169 -65.4399     170 -65.4383
     171 -65.4336     172 -65.4084     173 -65.4215     174 -65.4458     175 -65.4348
     176 -64.3982     177 -64.3925     178 -64.7011     179 -64.4045     180 -64.3978
     181 -64.3730     182 -64.4063     183 -64.3930     184 -64.4590     185 -64.3732
     186 -64.3932     187 -64.3901     188 -64.4027     189 -64.3866     190 -64.3962
     191 -64.3873     192 -65.5398     193 -65.5337     194 -65.5221     195 -65.5251
     196 -65.5241     197 -65.5086     198 -65.5243     199 -65.5126     200 -65.5327
     201 -65.5652     202 -65.5213     203 -65.5126     204 -65.5253     205 -65.4505
     206 -65.5207     207 -65.5327     208 -41.6716



 E-fermi :  -0.8815     XC(G=0):  -6.7122     alpha+bet : -9.1957

 Fermi energy:        -1.5379682027

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7901      1.00000
      2     -23.7644      1.00000
      3     -23.7531      1.00000
      4     -23.7498      1.00000
      5     -23.6386      1.00000
      6     -23.6277      1.00000
      7     -23.6142      1.00000
      8     -23.6123      1.00000
      9     -23.3724      1.00000
     10     -23.3419      1.00000
     11     -23.3349      1.00000
     12     -23.3161      1.00000
     13     -23.3055      1.00000
     14     -23.2861      1.00000
     15     -23.2714      1.00000
     16     -23.2524      1.00000
     17     -23.0705      1.00000
     18     -23.0446      1.00000
     19     -23.0324      1.00000
     20     -23.0188      1.00000
     21     -23.0167      1.00000
     22     -23.0108      1.00000
     23     -22.9984      1.00000
     24     -22.9944      1.00000
     25     -22.9936      1.00000
     26     -22.9809      1.00000
     27     -22.9619      1.00000
     28     -22.9589      1.00000
     29     -22.6265      1.00000
     30     -22.5917      1.00000
     31     -22.5761      1.00000
     32     -22.5532      1.00000
     33     -22.4581      1.00000
     34     -22.3888      1.00000
     35     -22.3731      1.00000
     36     -22.3577      1.00000
     37     -22.3503      1.00000
     38     -22.3292      1.00000
     39     -22.3161      1.00000
     40     -22.3109      1.00000
     41     -22.2989      1.00000
     42     -22.2983      1.00000
     43     -22.2784      1.00000
     44     -22.2681      1.00000
     45     -21.8532      1.00000
     46     -21.8515      1.00000
     47     -21.8325      1.00000
     48     -21.8285      1.00000
     49     -21.8248      1.00000
     50     -21.8239      1.00000
     51     -21.8231      1.00000
     52     -21.8192      1.00000
     53     -21.8145      1.00000
     54     -21.8132      1.00000
     55     -21.8105      1.00000
     56     -21.8101      1.00000
     57     -21.8026      1.00000
     58     -21.8014      1.00000
     59     -21.7996      1.00000
     60     -21.7973      1.00000
     61     -21.7954      1.00000
     62     -21.7926      1.00000
     63     -21.7828      1.00000
     64     -21.7770      1.00000
     65     -21.7385      1.00000
     66     -21.5466      1.00000
     67     -21.5048      1.00000
     68     -21.4891      1.00000
     69     -21.4863      1.00000
     70     -21.4678      1.00000
     71     -21.4120      1.00000
     72     -21.4050      1.00000
     73     -21.3912      1.00000
     74     -21.3720      1.00000
     75     -21.3719      1.00000
     76     -21.3602      1.00000
     77     -21.3559      1.00000
     78     -21.3526      1.00000
     79     -21.3472      1.00000
     80     -21.2651      1.00000
     81     -21.2337      1.00000
     82     -21.1787      1.00000
     83     -21.1381      1.00000
     84     -21.1215      1.00000
     85     -21.1011      1.00000
     86     -21.0960      1.00000
     87     -21.0791      1.00000
     88     -21.0618      1.00000
     89     -21.0585      1.00000
     90     -21.0432      1.00000
     91     -21.0350      1.00000
     92     -21.0195      1.00000
     93     -21.0050      1.00000
     94     -20.9967      1.00000
     95     -20.9893      1.00000
     96     -20.9875      1.00000
     97     -20.9821      1.00000
     98     -20.9756      1.00000
     99     -20.9617      1.00000
    100     -20.9518      1.00000
    101     -20.9491      1.00000
    102     -20.9446      1.00000
    103     -20.9384      1.00000
    104     -20.9355      1.00000
    105     -20.9301      1.00000
    106     -20.9268      1.00000
    107     -20.9209      1.00000
    108     -20.9197      1.00000
    109     -20.8996      1.00000
    110     -20.8954      1.00000
    111     -20.8830      1.00000
    112     -20.8587      1.00000
    113     -20.7703      1.00000
    114     -20.7459      1.00000
    115     -20.7395      1.00000
    116     -20.7322      1.00000
    117     -20.7262      1.00000
    118     -20.7207      1.00000
    119     -20.7156      1.00000
    120     -20.7090      1.00000
    121     -20.6376      1.00000
    122     -20.5577      1.00000
    123     -20.5506      1.00000
    124     -20.5493      1.00000
    125     -20.5482      1.00000
    126     -20.5458      1.00000
    127     -20.5405      1.00000
    128     -20.5330      1.00000
    129     -13.7389      1.00000
    130     -13.7149      1.00000
    131     -13.7114      1.00000
    132     -13.7094      1.00000
    133     -13.7061      1.00000
    134     -13.7044      1.00000
    135     -13.6992      1.00000
    136     -13.6945      1.00000
    137     -13.6901      1.00000
    138     -13.6868      1.00000
    139     -13.6827      1.00000
    140     -13.6813      1.00000
    141     -13.6793      1.00000
    142     -13.6791      1.00000
    143     -13.6774      1.00000
    144     -13.6723      1.00000
    145     -13.6663      1.00000
    146     -13.6661      1.00000
    147     -13.6656      1.00000
    148     -13.6605      1.00000
    149     -13.6575      1.00000
    150     -13.6546      1.00000
    151     -13.6529      1.00000
    152     -13.6518      1.00000
    153     -13.6472      1.00000
    154     -13.6444      1.00000
    155     -13.6427      1.00000
    156     -13.6375      1.00000
    157     -13.6364      1.00000
    158     -13.6357      1.00000
    159     -13.6340      1.00000
    160     -13.6323      1.00000
    161     -13.6307      1.00000
    162     -13.6306      1.00000
    163     -13.6237      1.00000
    164     -13.6225      1.00000
    165     -13.6218      1.00000
    166     -13.6084      1.00000
    167     -13.6051      1.00000
    168     -13.5917      1.00000
    169     -13.5891      1.00000
    170     -13.5867      1.00000
    171     -13.5819      1.00000
    172     -13.5778      1.00000
    173     -13.5742      1.00000
    174     -13.4911      1.00000
    175     -13.4683      1.00000
    176     -13.4215      1.00000
    177     -11.7984      1.00000
    178     -11.6844      1.00000
    179     -11.6181      1.00000
    180     -11.5815      1.00000
    181     -11.1981      1.00000
    182     -11.1936      1.00000
    183     -11.0760      1.00000
    184     -11.0641      1.00000
    185     -11.0224      1.00000
    186     -10.9479      1.00000
    187     -10.9418      1.00000
    188     -10.9001      1.00000
    189     -10.8932      1.00000
    190     -10.8332      1.00000
    191     -10.7950      1.00000
    192     -10.7375      1.00000
    193     -10.3976      1.00000
    194     -10.3647      1.00000
    195     -10.3158      1.00000
    196     -10.3006      1.00000
    197     -10.2631      1.00000
    198     -10.2244      1.00000
    199     -10.1812      1.00000
    200     -10.1522      1.00000
    201     -10.0737      1.00000
    202     -10.0488      1.00000
    203     -10.0218      1.00000
    204     -10.0103      1.00000
    205      -9.4637      1.00000
    206      -9.2825      1.00000
    207      -9.1651      1.00000
    208      -9.1467      1.00000
    209      -9.1281      1.00000
    210      -9.1116      1.00000
    211      -9.0933      1.00000
    212      -9.0840      1.00000
    213      -9.0708      1.00000
    214      -9.0306      1.00000
    215      -9.0076      1.00000
    216      -8.9011      1.00000
    217      -8.8635      1.00000
    218      -8.7167      1.00000
    219      -8.6606      1.00000
    220      -8.6298      1.00000
    221      -8.5025      1.00000
    222      -8.4141      1.00000
    223      -8.3090      1.00000
    224      -8.2624      1.00000
    225      -8.2388      1.00000
    226      -8.2318      1.00000
    227      -8.2152      1.00000
    228      -8.2141      1.00000
    229      -8.1943      1.00000
    230      -8.1932      1.00000
    231      -8.1820      1.00000
    232      -8.1531      1.00000
    233      -8.1238      1.00000
    234      -8.1034      1.00000
    235      -8.0879      1.00000
    236      -8.0745      1.00000
    237      -8.0498      1.00000
    238      -8.0330      1.00000
    239      -8.0274      1.00000
    240      -8.0065      1.00000
    241      -7.9836      1.00000
    242      -7.9613      1.00000
    243      -7.9433      1.00000
    244      -7.9126      1.00000
    245      -7.8555      1.00000
    246      -7.8395      1.00000
    247      -7.8297      1.00000
    248      -7.7966      1.00000
    249      -7.7789      1.00000
    250      -7.7627      1.00000
    251      -7.7552      1.00000
    252      -7.7003      1.00000
    253      -7.6837      1.00000
    254      -7.6651      1.00000
    255      -7.6557      1.00000
    256      -7.6335      1.00000
    257      -7.5824      1.00000
    258      -7.3042      1.00000
    259      -7.1178      1.00000
    260      -7.0405      1.00000
    261      -7.0292      1.00000
    262      -7.0237      1.00000
    263      -7.0102      1.00000
    264      -7.0050      1.00000
    265      -6.9898      1.00000
    266      -6.9804      1.00000
    267      -6.9715      1.00000
    268      -6.9689      1.00000
    269      -6.9504      1.00000
    270      -6.8864      1.00000
    271      -6.8793      1.00000
    272      -6.8395      1.00000
    273      -6.8309      1.00000
    274      -6.8274      1.00000
    275      -6.8187      1.00000
    276      -6.8131      1.00000
    277      -6.8056      1.00000
    278      -6.7717      1.00000
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    768      12.0094      0.00000
 Fermi energy:        -0.8815176493

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7893      1.00000
      2     -23.7635      1.00000
      3     -23.7517      1.00000
      4     -23.7495      1.00000
      5     -23.6385      1.00000
      6     -23.6264      1.00000
      7     -23.6139      1.00000
      8     -23.6106      1.00000
      9     -23.3709      1.00000
     10     -23.3408      1.00000
     11     -23.3336      1.00000
     12     -23.3154      1.00000
     13     -23.3041      1.00000
     14     -23.2846      1.00000
     15     -23.2703      1.00000
     16     -23.2516      1.00000
     17     -23.0685      1.00000
     18     -23.0441      1.00000
     19     -23.0303      1.00000
     20     -23.0186      1.00000
     21     -23.0161      1.00000
     22     -23.0106      1.00000
     23     -22.9976      1.00000
     24     -22.9936      1.00000
     25     -22.9930      1.00000
     26     -22.9788      1.00000
     27     -22.9611      1.00000
     28     -22.9564      1.00000
     29     -22.6244      1.00000
     30     -22.5906      1.00000
     31     -22.5739      1.00000
     32     -22.5527      1.00000
     33     -22.4566      1.00000
     34     -22.3878      1.00000
     35     -22.3716      1.00000
     36     -22.3573      1.00000
     37     -22.3485      1.00000
     38     -22.3281      1.00000
     39     -22.3149      1.00000
     40     -22.3095      1.00000
     41     -22.2980      1.00000
     42     -22.2972      1.00000
     43     -22.2768      1.00000
     44     -22.2669      1.00000
     45     -21.8527      1.00000
     46     -21.8518      1.00000
     47     -21.8336      1.00000
     48     -21.8284      1.00000
     49     -21.8242      1.00000
     50     -21.8239      1.00000
     51     -21.8227      1.00000
     52     -21.8191      1.00000
     53     -21.8144      1.00000
     54     -21.8131      1.00000
     55     -21.8104      1.00000
     56     -21.8100      1.00000
     57     -21.8026      1.00000
     58     -21.8014      1.00000
     59     -21.7994      1.00000
     60     -21.7972      1.00000
     61     -21.7951      1.00000
     62     -21.7917      1.00000
     63     -21.7814      1.00000
     64     -21.7770      1.00000
     65     -21.7357      1.00000
     66     -21.5447      1.00000
     67     -21.5039      1.00000
     68     -21.4876      1.00000
     69     -21.4843      1.00000
     70     -21.4663      1.00000
     71     -21.4113      1.00000
     72     -21.4044      1.00000
     73     -21.3905      1.00000
     74     -21.3717      1.00000
     75     -21.3713      1.00000
     76     -21.3601      1.00000
     77     -21.3558      1.00000
     78     -21.3522      1.00000
     79     -21.3472      1.00000
     80     -21.2583      1.00000
     81     -21.2196      1.00000
     82     -21.1540      1.00000
     83     -21.1343      1.00000
     84     -21.1191      1.00000
     85     -21.0934      1.00000
     86     -21.0818      1.00000
     87     -21.0697      1.00000
     88     -21.0542      1.00000
     89     -21.0496      1.00000
     90     -21.0354      1.00000
     91     -21.0148      1.00000
     92     -21.0074      1.00000
     93     -21.0005      1.00000
     94     -20.9935      1.00000
     95     -20.9848      1.00000
     96     -20.9828      1.00000
     97     -20.9788      1.00000
     98     -20.9673      1.00000
     99     -20.9594      1.00000
    100     -20.9492      1.00000
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    695      10.7014      0.00000
    696      10.7462      0.00000
    697      10.7618      0.00000
    698      10.7803      0.00000
    699      10.8578      0.00000
    700      10.8806      0.00000
    701      10.8975      0.00000
    702      10.9014      0.00000
    703      10.9160      0.00000
    704      10.9454      0.00000
    705      10.9611      0.00000
    706      10.9680      0.00000
    707      10.9802      0.00000
    708      11.0038      0.00000
    709      11.0307      0.00000
    710      11.0476      0.00000
    711      11.0892      0.00000
    712      11.1151      0.00000
    713      11.1325      0.00000
    714      11.1369      0.00000
    715      11.1524      0.00000
    716      11.1671      0.00000
    717      11.2002      0.00000
    718      11.2223      0.00000
    719      11.2339      0.00000
    720      11.2371      0.00000
    721      11.2546      0.00000
    722      11.2854      0.00000
    723      11.3279      0.00000
    724      11.3496      0.00000
    725      11.3750      0.00000
    726      11.3910      0.00000
    727      11.4010      0.00000
    728      11.4124      0.00000
    729      11.4151      0.00000
    730      11.4470      0.00000
    731      11.4770      0.00000
    732      11.4860      0.00000
    733      11.5009      0.00000
    734      11.5034      0.00000
    735      11.5350      0.00000
    736      11.5601      0.00000
    737      11.5762      0.00000
    738      11.5801      0.00000
    739      11.5997      0.00000
    740      11.6110      0.00000
    741      11.6224      0.00000
    742      11.6388      0.00000
    743      11.6610      0.00000
    744      11.6702      0.00000
    745      11.6878      0.00000
    746      11.6937      0.00000
    747      11.6990      0.00000
    748      11.7047      0.00000
    749      11.7315      0.00000
    750      11.7397      0.00000
    751      11.7453      0.00000
    752      11.7566      0.00000
    753      11.7925      0.00000
    754      11.8077      0.00000
    755      11.8219      0.00000
    756      11.8321      0.00000
    757      11.8492      0.00000
    758      11.8568      0.00000
    759      11.8806      0.00000
    760      11.8887      0.00000
    761      11.9126      0.00000
    762      11.9269      0.00000
    763      11.9298      0.00000
    764      11.9456      0.00000
    765      11.9491      0.00000
    766      11.9756      0.00000
    767      11.9943      0.00000
    768      12.0162      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
-14.253  -0.001  -0.016 -13.507  -0.001  -0.015   0.000   0.001
 -0.001 -14.270  -0.004  -0.001 -13.522  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.277  -0.015  -0.004 -13.528   0.001   0.001
-13.507  -0.001  -0.015 -12.795  -0.001  -0.013   0.000   0.001
 -0.001 -13.522  -0.004  -0.001 -12.809  -0.003  -0.001  -0.002
 -0.015  -0.004 -13.528  -0.013  -0.003 -12.815   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.555
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.253  -0.001  -0.016 -13.507  -0.001  -0.015   0.000   0.001
 -0.001 -14.270  -0.004  -0.001 -13.522  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.277  -0.015  -0.004 -13.528   0.001   0.001
-13.507  -0.001  -0.015 -12.795  -0.001  -0.013   0.000   0.001
 -0.001 -13.522  -0.004  -0.001 -12.809  -0.003  -0.001  -0.002
 -0.015  -0.004 -13.528  -0.013  -0.003 -12.815   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.555
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.884   0.051  -0.155  -0.838  -0.054   0.140   0.017   0.004   0.009   0.000   0.016  -0.005  -0.009
  0.051   2.755  -0.025  -0.054  -0.725   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.155  -0.025   2.626   0.140   0.021  -0.602   0.025   0.004  -0.009  -0.005  -0.010  -0.027   0.009
 -0.838  -0.054   0.140   0.795   0.058  -0.123  -0.027   0.001  -0.007  -0.002  -0.015   0.004   0.007
 -0.054  -0.725   0.021   0.058   0.700  -0.016   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.140   0.021  -0.602  -0.123  -0.016   0.583  -0.037   0.001   0.009   0.004   0.008   0.022  -0.007
  0.017  -0.052   0.025  -0.027   0.077  -0.037   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.009  -0.007   0.005   0.009  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.007   0.010  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -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
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   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
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.012
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.009
    7        0.024   5.958   0.028   6.011
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.007
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.009
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.963   0.031   6.021
   15        0.024   5.957   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.476   0.000   0.884
   19        0.408   0.475   0.000   0.883
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.884
   22        0.409   0.476   0.000   0.885
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.476   0.000   0.885
   26        0.409   0.477   0.000   0.886
   27        0.409   0.478   0.000   0.887
   28        0.408   0.475   0.000   0.884
   29        0.408   0.475   0.000   0.884
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.879
   32        0.670   1.045   0.000   1.714
   33        0.668   1.042   0.000   1.710
   34        0.670   1.046   0.000   1.716
   35        0.667   1.038   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.715
   38        0.669   1.044   0.000   1.713
   39        0.670   1.046   0.000   1.716
   40        0.670   1.048   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.044   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.714
   46        0.669   1.044   0.000   1.713
   47        0.669   1.044   0.000   1.714
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.044   0.000   1.715
   51        0.670   1.042   0.000   1.712
   52        0.671   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.044   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.046   0.000   1.717
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.671   1.044   0.000   1.715
   61        0.670   1.044   0.000   1.714
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.716
   64        0.675   1.049   0.000   1.724
   65        0.673   1.046   0.000   1.719
   66        0.672   1.043   0.000   1.714
   67        0.671   1.041   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.713
   70        0.671   1.041   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.043   0.000   1.716
   74        0.674   1.048   0.000   1.722
   75        0.672   1.042   0.000   1.714
   76        0.672   1.042   0.000   1.714
   77        0.672   1.043   0.000   1.715
   78        0.672   1.043   0.000   1.715
   79        0.672   1.043   0.000   1.715
   80        1.552   3.706   0.000   5.257
   81        1.551   3.700   0.000   5.250
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.251
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.699   0.000   5.250
   89        1.551   3.699   0.000   5.250
   90        1.551   3.701   0.000   5.251
   91        1.550   3.697   0.000   5.247
   92        1.550   3.699   0.000   5.249
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.291
   97        1.552   3.737   0.000   5.289
   98        1.551   3.734   0.000   5.285
   99        1.550   3.732   0.000   5.282
  100        1.551   3.733   0.000   5.284
  101        1.551   3.733   0.000   5.284
  102        1.551   3.733   0.000   5.284
  103        1.551   3.734   0.000   5.285
  104        1.551   3.734   0.000   5.284
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.283
  107        1.551   3.735   0.000   5.287
  108        1.551   3.734   0.000   5.285
  109        1.551   3.733   0.000   5.284
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.284
  112        1.552   3.709   0.000   5.262
  113        1.556   3.647   0.000   5.203
  114        1.551   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.258
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.259
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.707   0.000   5.259
  124        1.552   3.705   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.705   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.754   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.753   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.755   0.000   5.305
  144        1.558   3.634   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.691   0.000   5.244
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.554   3.692   0.000   5.246
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.244
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.691   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.732   0.000   5.287
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.288
  165        1.555   3.734   0.000   5.289
  166        1.555   3.733   0.000   5.288
  167        1.555   3.734   0.000   5.289
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.290
  172        1.555   3.733   0.000   5.289
  173        1.555   3.734   0.000   5.289
  174        1.555   3.733   0.000   5.288
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.700   0.000   5.253
  178        1.557   3.639   0.000   5.196
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.252
  182        1.554   3.697   0.000   5.251
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.252
  185        1.554   3.701   0.000   5.255
  186        1.554   3.698   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.293
  194        1.554   3.738   0.000   5.292
  195        1.554   3.741   0.000   5.294
  196        1.553   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.742   0.000   5.296
  200        1.554   3.742   0.000   5.296
  201        1.553   3.744   0.000   5.297
  202        1.554   3.740   0.000   5.293
  203        1.554   3.741   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.741   0.000   5.295
  208        0.454   0.688   5.977   7.119
--------------------------------------------------
tot        237.891 629.204   6.419 873.514



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.058   0.000   0.065
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.038
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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   0.000   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        0.004   0.010   0.000   0.014
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.047   2.645   2.701
--------------------------------------------------
tot          0.039   0.197   2.645   2.881

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    151.9740: real time    152.6671
    FORNL :  cpu time      0.6596: real time      0.6625
    STRESS:  cpu time      2.0297: real time      2.0388
    FORCOR:  cpu time      0.0307: real time      0.0309
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14305.07518-13299.85788-14469.53974   370.68339  -300.08986   959.70823
  Hartree  8851.22622  9798.36426  8748.09120   239.91941  -199.25306   752.07689
  E(xc)   -3237.52847 -3233.94983 -3237.00833    -1.06797     0.16681     0.07976
  Local  -10607.21619-12533.97772-10324.07503  -612.81303   501.40141 -1708.46194
  n-local  -222.55340  -279.61447  -247.39496    13.53226    -0.38697    -1.59027
  augment   747.47866   752.27895   751.00433    -2.15956     0.28893    -0.58386
  Kinetic 19503.58024 19513.28385 19522.25244    -1.54208    13.40394    -1.81070
  Fock    -3108.59967 -3102.89997 -3108.38078    -1.12448    -1.16564     0.36025
  -------------------------------------------------------------------------------------
  Total     -78.78132   -86.46633   -65.14440     5.42794    14.36557    -0.22163
  in kB     -41.64701   -45.70962   -34.43798     2.86943     7.59422    -0.11716
  external pressure =      -40.60 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
 -----------------------------------------------------------------------------------------------
   0.392E+01 -.225E+02 0.346E+02   -.419E+01 0.223E+02 -.341E+02   0.218E+00 0.159E+00 -.403E+00
   -.115E+01 -.130E+02 0.240E+02   0.840E+00 0.126E+02 -.235E+02   0.243E+00 0.311E+00 -.338E+00
   -.666E+01 0.153E+02 0.415E+02   0.649E+01 -.156E+02 -.409E+02   0.123E+00 0.267E+00 -.493E+00
   0.120E+01 -.112E+02 0.362E+02   -.147E+01 0.108E+02 -.356E+02   0.213E+00 0.295E+00 -.454E+00
   0.173E+01 -.117E+02 0.359E+02   -.199E+01 0.114E+02 -.354E+02   0.207E+00 0.245E+00 -.443E+00
   0.410E+01 -.690E+01 0.298E+02   -.438E+01 0.660E+01 -.293E+02   0.215E+00 0.242E+00 -.430E+00
   0.494E+01 -.536E+01 0.350E+02   -.527E+01 0.504E+01 -.344E+02   0.259E+00 0.258E+00 -.433E+00
   0.361E+01 -.879E+01 0.339E+02   -.392E+01 0.848E+01 -.333E+02   0.234E+00 0.248E+00 -.436E+00
   0.770E+00 0.522E+01 -.334E+02   -.552E+00 -.487E+01 0.328E+02   -.170E+00 -.269E+00 0.473E+00
   0.259E+00 0.988E+01 -.342E+02   -.390E-01 -.957E+01 0.336E+02   -.173E+00 -.240E+00 0.437E+00
   -.316E+01 0.144E+02 -.327E+02   0.340E+01 -.141E+02 0.321E+02   -.193E+00 -.241E+00 0.466E+00
   -.173E+01 0.946E+01 -.310E+02   0.203E+01 -.914E+01 0.305E+02   -.228E+00 -.253E+00 0.429E+00
   -.557E+01 0.259E+01 -.304E+02   0.588E+01 -.229E+01 0.299E+02   -.239E+00 -.231E+00 0.429E+00
   -.172E+02 0.196E+02 -.702E+02   0.172E+02 -.191E+02 0.691E+02   -.477E-02 -.374E+00 0.781E+00
   -.904E+00 0.118E+02 -.344E+02   0.122E+01 -.115E+02 0.338E+02   -.246E+00 -.260E+00 0.434E+00
   -.375E+01 0.631E+01 -.326E+02   0.402E+01 -.599E+01 0.321E+02   -.201E+00 -.248E+00 0.420E+00
   -.168E+02 -.384E+01 -.643E+01   0.158E+02 0.360E+01 0.558E+01   0.112E+01 0.291E+00 0.867E+00
   -.143E+02 -.731E+01 -.555E+01   0.134E+02 0.658E+01 0.473E+01   0.997E+00 0.818E+00 0.828E+00
   -.142E+02 -.684E+01 -.587E+01   0.133E+02 0.605E+01 0.508E+01   0.922E+00 0.888E+00 0.820E+00
   -.116E+02 -.766E+01 -.240E+01   0.111E+02 0.693E+01 0.192E+01   0.472E+00 0.822E+00 0.493E+00
   -.127E+02 -.689E+01 -.693E+01   0.119E+02 0.622E+01 0.604E+01   0.881E+00 0.747E+00 0.920E+00
   -.138E+02 -.643E+01 -.505E+01   0.129E+02 0.568E+01 0.421E+01   0.944E+00 0.846E+00 0.868E+00
   -.135E+02 -.674E+01 -.545E+01   0.126E+02 0.601E+01 0.470E+01   0.971E+00 0.803E+00 0.772E+00
   0.145E+02 0.762E+01 0.581E+01   -.136E+02 -.688E+01 -.494E+01   -.960E+00 -.829E+00 -.890E+00
   0.137E+02 0.574E+01 0.533E+01   -.129E+02 -.496E+01 -.459E+01   -.894E+00 -.860E+00 -.747E+00
   0.157E+02 0.587E+01 0.103E+02   -.149E+02 -.525E+01 -.957E+01   -.842E+00 -.684E+00 -.752E+00
   0.147E+02 0.100E+02 0.648E+01   -.139E+02 -.914E+01 -.555E+01   -.925E+00 -.100E+01 -.960E+00
   0.139E+02 0.704E+01 0.481E+01   -.129E+02 -.631E+01 -.406E+01   -.101E+01 -.812E+00 -.780E+00
   0.129E+02 0.149E+01 0.264E+01   -.120E+02 -.783E+00 -.179E+01   -.970E+00 -.810E+00 -.850E+00
   0.132E+02 0.751E+01 0.563E+01   -.123E+02 -.675E+01 -.493E+01   -.946E+00 -.852E+00 -.726E+00
   0.135E+02 0.897E+01 0.350E+01   -.125E+02 -.834E+01 -.271E+01   -.105E+01 -.703E+00 -.824E+00
   -.216E+02 -.144E+02 -.215E+02   0.236E+02 0.146E+02 0.210E+02   -.198E+01 -.208E+00 0.562E+00
   -.184E+02 -.180E+02 -.235E+02   0.205E+02 0.184E+02 0.228E+02   -.209E+01 -.334E+00 0.780E+00
   -.252E+02 -.114E+02 -.154E+02   0.272E+02 0.117E+02 0.149E+02   -.194E+01 -.298E+00 0.528E+00
   -.220E+02 -.685E+01 -.247E+02   0.241E+02 0.703E+01 0.240E+02   -.205E+01 -.173E+00 0.674E+00
   -.209E+02 -.122E+02 -.215E+02   0.229E+02 0.125E+02 0.208E+02   -.195E+01 -.217E+00 0.744E+00
   -.207E+02 -.150E+02 -.192E+02   0.228E+02 0.153E+02 0.187E+02   -.201E+01 -.336E+00 0.555E+00
   -.194E+02 -.133E+02 -.192E+02   0.214E+02 0.136E+02 0.185E+02   -.194E+01 -.289E+00 0.735E+00
   -.195E+02 -.109E+02 -.201E+02   0.216E+02 0.112E+02 0.195E+02   -.204E+01 -.317E+00 0.622E+00
   0.272E+02 0.878E+01 0.193E+02   -.297E+02 -.931E+01 -.189E+02   0.245E+01 0.514E+00 -.464E+00
   0.225E+02 0.131E+02 0.211E+02   -.245E+02 -.133E+02 -.202E+02   0.198E+01 0.226E+00 -.835E+00
   0.214E+02 0.147E+02 0.217E+02   -.234E+02 -.149E+02 -.210E+02   0.196E+01 0.253E+00 -.672E+00
   0.209E+02 0.142E+02 0.198E+02   -.229E+02 -.144E+02 -.193E+02   0.197E+01 0.255E+00 -.508E+00
   -.310E+00 0.105E+02 0.243E+02   -.266E+01 -.112E+02 -.232E+02   0.292E+01 0.780E+00 -.110E+01
   0.210E+02 0.119E+02 0.195E+02   -.230E+02 -.122E+02 -.190E+02   0.190E+01 0.286E+00 -.569E+00
   0.208E+02 0.121E+02 0.211E+02   -.228E+02 -.123E+02 -.204E+02   0.199E+01 0.241E+00 -.688E+00
   0.208E+02 0.133E+02 0.198E+02   -.228E+02 -.136E+02 -.192E+02   0.206E+01 0.272E+00 -.665E+00
   -.839E+01 0.470E+01 -.271E+02   0.109E+02 -.480E+01 0.245E+02   -.243E+01 0.778E-01 0.260E+01
   0.692E+01 0.231E+01 -.407E+02   -.375E+01 -.285E+01 0.380E+02   -.314E+01 0.531E+00 0.265E+01
   -.106E+02 0.135E+02 -.286E+02   0.129E+02 -.132E+02 0.258E+02   -.229E+01 -.324E+00 0.276E+01
   -.999E+01 0.101E+02 -.308E+02   0.123E+02 -.984E+01 0.278E+02   -.224E+01 -.258E+00 0.299E+01
   -.942E+01 0.822E+01 -.296E+02   0.117E+02 -.803E+01 0.268E+02   -.218E+01 -.205E+00 0.277E+01
   -.138E+02 0.872E+01 -.339E+02   0.157E+02 -.857E+01 0.305E+02   -.176E+01 -.160E+00 0.335E+01
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   0.749E+02 0.522E+02 -.772E+02   -.887E+02 -.586E+02 0.907E+02   0.112E+02 0.520E+01 -.110E+02
   0.749E+02 0.514E+02 -.770E+02   -.886E+02 -.582E+02 0.905E+02   0.111E+02 0.550E+01 -.110E+02
   0.749E+02 0.466E+02 -.778E+02   -.885E+02 -.531E+02 0.912E+02   0.110E+02 0.530E+01 -.109E+02
   0.603E+02 0.468E+02 -.819E+02   -.744E+02 -.532E+02 0.949E+02   0.114E+02 0.524E+01 -.106E+02
   0.762E+02 0.501E+02 -.778E+02   -.899E+02 -.566E+02 0.912E+02   0.111E+02 0.521E+01 -.109E+02
   0.765E+02 0.486E+02 -.777E+02   -.902E+02 -.552E+02 0.912E+02   0.111E+02 0.538E+01 -.110E+02
   -.292E+02 -.306E+02 -.162E+02   0.291E+02 0.293E+02 0.154E+02   0.181E+00 0.133E+01 0.908E+00
 -----------------------------------------------------------------------------------------------
   0.147E+01 -.220E+01 0.207E+01   -.107E-12 -.785E-12 -.977E-13   -.118E+01 0.200E+01 -.173E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59536      2.64201      4.98944         0.006146     -0.000423     -0.001342
      1.59420     -1.04323     11.89582         0.000502     -0.007521     -0.000889
      1.80166     10.15808      5.00663        -0.000142     -0.007192      0.007704
     -0.18903      6.47513     11.88496         0.001529     -0.005976     -0.001818
     10.91427      2.61721      5.00565         0.000477      0.000285      0.003356
      8.92775     -1.03625     11.88092        -0.001223      0.000883     -0.001549
      9.10258     10.11854      5.01633         0.000341      0.002843      0.000052
      7.12176      6.48371     11.86347        -0.002979     -0.000438      0.002148
     -0.05269      1.26108      1.86292        -0.001147      0.004930     -0.000041
     -2.02232     -2.41031      8.76096        -0.001332      0.003101     -0.002677
     -1.86062      8.76166      1.86906        -0.001812      0.002272     -0.005736
     -3.82948      5.12269      8.75213         0.004201     -0.002151     -0.002582
      7.28033      1.24035      1.89082        -0.000765      0.005380      0.000392
      5.31030     -2.37043      8.72466         0.004450      0.003199     -0.002045
      5.48096      8.77134      1.86769         0.000209      0.004310      0.000635
      3.48326      5.11569      8.75750         0.001858      0.001897     -0.001034
      1.86143     -5.26921     12.34334        -0.013237      0.003112     -0.019198
      2.04130      5.94854      5.45579         0.007413      0.004183     -0.021166
      0.05670      2.29600     12.32586        -0.006948      0.012887      0.006266
     11.18937     -1.58874      5.45094         0.007592     -0.000202      0.002494
      9.17876     -5.23894     12.33201         0.002837      0.003727     -0.006362
      9.36915      5.94328      5.45313         0.007907      0.004361     -0.005963
      7.38057      2.27832     12.33467        -0.012495     -0.011438     -0.010508
     -0.30233      5.45597      1.42167        -0.013228     -0.005607      0.019581
     -2.27981      1.81564      8.30881         0.008927      0.000465      0.013722
     -2.12340     12.95939      1.40161        -0.005897      0.000363      0.004500
     -4.10085      9.29655      8.30998        -0.006427     -0.006078      0.009541
      7.01771      5.44787      1.43342        -0.000772     -0.001128     -0.001056
      5.04160      1.78590      8.30722         0.008598     -0.014752      0.035839
      5.22460     12.95951      1.42039         0.007788     -0.003783     -0.006645
      3.22617      9.34231      8.30434        -0.010232      0.000441     -0.001819
      3.83005      5.38977      1.16496         0.005055     -0.004177     -0.022923
      1.84743      1.73995      8.05233        -0.005505      0.003974     -0.010542
      2.03113     12.89158      1.14600        -0.004261     -0.025415     -0.016929
      0.02973      9.28895      8.04478        -0.001681      0.005609     -0.002157
     11.15688      5.38552      1.16863         0.006174      0.007063     -0.005332
      9.19369      1.73971      8.06724         0.026988      0.016183      0.000709
      9.34799     12.90884      1.15501         0.014330     -0.000420     -0.006327
      7.36366      9.23823      8.06148         0.014756      0.008156     -0.006641
     -0.28898     -1.50340      5.71066        -0.034488     -0.014881      0.004190
     -2.28113     -5.16842     12.57030        -0.000390      0.011010      0.002011
     -2.09177      6.01464      5.70869        -0.008216     -0.006092      0.004100
     -4.08252      2.33709     12.58344        -0.009500     -0.008487      0.014907
      7.11108     -1.50943      5.72618         0.011231      0.017168      0.020197
      5.04616     -5.17973     12.59642         0.006190      0.005077      0.008288
      5.22817      5.99825      5.71984        -0.004229      0.009214     -0.005721
      3.24534      2.34965     12.58382         0.037871      0.014180     -0.014931
      3.77106      2.41289      1.04477         0.002305     -0.016138      0.001882
      1.76621     -1.26769      8.01147        -0.009772     -0.003844      0.002213
      1.97308      9.92269      1.05690        -0.018223     -0.015373      0.012595
     -0.00953      6.29770      7.94083        -0.002696     -0.020863     -0.015413
     11.10621      2.40188      1.06700         0.023547     -0.007782      0.000613
      9.18982     -1.24368      7.96257         0.008641     -0.000309      0.002719
      9.29956      9.92414      1.05920         0.023635     -0.005748      0.017947
      7.31903      6.26043      7.94559         0.016528     -0.010758     -0.012482
     -0.23670      1.48058      5.81989        -0.000876      0.002850     -0.005147
     -2.22328     -2.18710     12.68685        -0.013146      0.008231      0.014122
     -2.05137      8.99621      5.81533        -0.011085      0.001596     -0.010471
     -4.02899      5.31095     12.68184        -0.009464      0.022025      0.023920
      7.10098      1.46399      5.83005         0.003864      0.010608      0.005607
      5.09661     -2.19621     12.70122        -0.000500      0.043497     -0.016304
      5.27675      8.98414      5.82271         0.007316     -0.005319      0.008260
      3.29267      5.33190     12.68072         0.006523     -0.012775      0.016877
      3.63862     -0.20901      2.67601        -0.019137     -0.024657     -0.030092
      1.61411     -3.86867      9.64050        -0.012872     -0.008404     -0.017554
      1.83944      7.31362      2.72629        -0.026058      0.021395     -0.012466
     -0.13593      3.68056      9.60490        -0.006690     -0.000802     -0.021782
     10.96184     -0.21075      2.72584         0.007868      0.002138     -0.001119
      8.99156     -3.85798      9.61637         0.007930      0.000854      0.013484
      9.16296      7.31203      2.72821         0.009815      0.023847     -0.013379
      7.18166      3.64706      9.61563         0.006165      0.002379      0.007927
     -0.09908      4.08954      4.14982         0.001750      0.005727      0.000483
     -2.08231      0.42638     11.02507        -0.034346     -0.023056     -0.012026
     -1.95933     11.59494      4.11808         0.004544      0.013615      0.008893
     -3.88847      7.92671     11.02852        -0.001189     -0.012899     -0.005815
      7.22347      4.07853      4.15919         0.020505      0.007174     -0.002176
      5.23808      0.41699     11.03530         0.015457     -0.034443      0.019051
      5.46309     11.58764      4.14460         0.000360      0.012760      0.017261
      3.43478      7.94497     11.02172         0.012465     -0.011265      0.023204
     -1.80380     -1.94873      5.85324         0.025022      0.006532     -0.018370
     -3.80146     -5.61299     12.70284        -0.000824     -0.002534      0.003990
     -3.61397      5.57343      5.83802         0.005029      0.004716      0.000014
     -5.60429      1.89806     12.71672        -0.001842      0.000966      0.008104
      5.60680     -1.97108      5.91241        -0.001443     -0.001856      0.011319
      3.52855     -5.63502     12.73116        -0.005748     -0.004100      0.005647
      3.70449      5.56222      5.84997         0.003707     -0.004642     -0.005962
      1.72206      1.91772     12.71341        -0.046316     -0.020432      0.019033
      5.35290      5.82913      1.03986         0.000960     -0.000056      0.003125
      3.37487      2.15984      7.91999         0.000767     -0.006961      0.002375
      3.55620     13.31992      1.02964         0.015279      0.010883     -0.011835
      1.55571      9.72342      7.92470         0.003513     -0.009419      0.012695
     12.67923      5.82715      1.03752         0.000120     -0.001336      0.000669
     10.70757      2.20597      7.92629        -0.015569     -0.004810      0.000889
     10.86822     13.35326      1.00952        -0.003830     -0.005075      0.006506
      8.88609      9.67012      7.91901         0.005075     -0.001634     -0.002020
      3.87912      1.35132      2.25737        -0.008876      0.002158      0.007013
      1.79490     -2.28425      9.26672        -0.005918     -0.015256      0.001182
      2.10348      8.86887      2.27963        -0.001932     -0.002619     -0.005834
      0.11991      5.24085      9.16421        -0.000025     -0.004110      0.001028
     11.22282      1.34971      2.29342        -0.006370     -0.007804      0.005192
      9.29453     -2.30528      9.18161        -0.012358     -0.001806     -0.001265
      9.41842      8.87072      2.28438        -0.012731     -0.024415      0.001471
      7.45056      5.19989      9.16243        -0.010212      0.010471     -0.001975
     -0.36165      2.53318      4.59569         0.007453      0.010055     -0.000140
     -2.33770     -1.13363     11.46218         0.011769      0.014649      0.004226
     -2.20111     10.04373      4.58653        -0.003175      0.021100     -0.009203
     -4.16414      6.37223     11.46777         0.002540      0.006137     -0.013277
      6.97350      2.52275      4.60995         0.002353     -0.005492      0.023342
      4.97328     -1.13922     11.47973        -0.002463      0.001523      0.006343
      5.17685     10.03635      4.59479         0.015102      0.011764     -0.017519
      3.17198      6.38343     11.45436         0.005379      0.030438     -0.024943
      5.02716      2.31915      0.09369        -0.004037     -0.005258      0.016042
      3.08246     -1.43665      7.15062         0.023320     -0.014087     -0.005801
      3.21834      9.85661      0.08559         0.021583     -0.004354     -0.004070
      1.23605      6.21884      6.97009         0.002000      0.000200      0.021321
     12.35665      2.31678      0.10163        -0.001276     -0.003639      0.000588
     10.43224     -1.32927      6.99081        -0.020972     -0.001841      0.010113
     10.55006      9.83947      0.09630         0.001681     -0.004158     -0.003329
      8.56301      6.19576      6.97137        -0.012348     -0.000824      0.020312
     -1.48258      1.55728      6.78795        -0.006119     -0.001196     -0.004003
     -3.46836     -2.10446     13.65965         0.011717     -0.001184     -0.022801
     -3.29362      9.05941      6.79033        -0.010478      0.006990     -0.004804
     -5.27277      5.38568     13.65492         0.007096      0.011156     -0.004181
      5.84552      1.52202      6.78942        -0.004291      0.019758      0.000741
      3.85394     -2.11612     13.67509        -0.006875      0.004847     -0.000218
      4.02066      9.07421      6.77943        -0.016628      0.004476     -0.003181
      2.04540      5.41043     13.64906        -0.010840     -0.003745      0.012846
      4.84981     -1.08268      2.05216        -0.007309      0.005374      0.004098
      2.83918     -4.70745      8.97596         0.011658      0.004623     -0.009953
      3.04828      6.42730      2.10200         0.008204     -0.000663     -0.008791
      1.07963      2.79756      8.98333         0.008285     -0.012518     -0.012357
     12.17497     -1.08933      2.09864         0.007626      0.003421     -0.002875
     10.19674     -4.76280      9.01096        -0.005589      0.011620      0.007908
     10.37486      6.42773      2.10359         0.003979      0.005853     -0.004838
      8.39903      2.75606      9.01627         0.011034      0.009305     -0.001824
     -1.30968      4.97818      4.76868        -0.001757     -0.010513     -0.001526
     -3.30395      1.29448     11.64998         0.012215     -0.007966     -0.000269
      0.45642     -2.53831      4.74254         0.002523     -0.003778      0.011592
     -5.09522      8.82554     11.64140        -0.010946     -0.000693      0.003066
      6.00711      4.95873      4.78012        -0.008261     -0.006257      0.008676
      4.02618      1.30528     11.65189        -0.020609      0.007601      0.010441
      4.27611     12.49851      4.76884         0.023036     -0.017912     -0.010624
      2.22627      8.82352     11.65469        -0.007921     -0.001618      0.007051
      3.78193     -0.22923      4.26732         0.004526      0.008208     -0.021634
      1.73225     -3.95030     11.22441        -0.002534      0.007110     -0.000019
      1.93357      7.26388      4.31772         0.008328      0.006359     -0.012746
     -0.04870      3.62095     11.19656         0.012643      0.003651     -0.001133
     11.05284     -0.27153      4.31730         0.000103      0.011708      0.001428
      9.06033     -3.91184     11.20955        -0.004611      0.003404     -0.028331
      9.25857      7.26303      4.32001        -0.003687      0.009717     -0.007954
      7.26008      3.60307     11.20846        -0.003927      0.009892     -0.020550
     -0.18717      4.13763      2.55748         0.000024     -0.015216      0.010349
     -2.16892      0.48849      9.43380         0.006506      0.011101      0.006300
     -2.04927     11.63322      2.52872         0.011364     -0.036430      0.013117
     -3.97483      7.97249      9.43613        -0.005094     -0.004413      0.005931
      7.12493      4.12821      2.56762        -0.000075     -0.008158      0.009385
      5.15383      0.46931      9.44413        -0.006919      0.015116     -0.026183
      5.36082     11.63908      2.55273         0.012158     -0.007014      0.009405
      3.33951      8.01563      9.43186         0.003897      0.000854     -0.015696
      3.67962      3.87893      1.72496        -0.001955     -0.007260      0.010647
      1.67674      0.23225      8.61757        -0.002089     -0.005197      0.000599
      1.86759     11.39191      1.73387         0.009887     -0.007089     -0.022354
     -0.11886      7.77341      8.60157         0.006041      0.000367      0.007023
     11.01069      3.87526      1.73405         0.000557     -0.007288      0.005875
      9.09083      0.22718      8.63258        -0.012820     -0.015439      0.009092
      9.20379     11.39910      1.72145        -0.002496      0.014169     -0.011102
      7.21431      7.72764      8.62372        -0.003061     -0.019057      0.011181
     -0.13804      0.00770      5.15303         0.013266      0.010474     -0.010497
     -2.13412     -3.65661     12.00968         0.000716      0.004415      0.000275
     -1.94121      7.52526      5.14560         0.002440      0.008216      0.002298
     -3.93212      3.84244     12.00890        -0.019391     -0.003971     -0.005666
      7.22818      0.00010      5.15202         0.003466     -0.005627     -0.001837
      5.18636     -3.66909     12.03416         0.002152      0.003291     -0.001159
      5.37519      7.50936      5.15909         0.003491      0.009547      0.004452
      3.39771      3.85836     12.01577        -0.002856      0.010576     -0.002983
      1.30839      4.54932      4.72839        -0.000237     -0.003629      0.002887
     -0.68038      0.89710     11.60492         0.023212     -0.003901      0.004326
     -0.54629     12.06397      4.68217        -0.047662      0.006383      0.007584
     -2.47940      8.37157     11.61497         0.006800      0.001876      0.003819
      8.63191      4.54664      4.72789        -0.006559     -0.014079     -0.008770
      6.64563      0.87741     11.61281        -0.001825      0.009331      0.003982
      6.87619     12.03662      4.72026        -0.015397     -0.000982      0.004490
      4.84308      8.40055     11.60181        -0.008427     -0.002266     -0.002037
      2.22483     -0.68781      2.13501         0.013051      0.018362     -0.003403
      0.21556     -4.34715      9.05835         0.014510      0.015231      0.007802
      0.43023      6.85421      2.15100         0.012751      0.001069      0.000102
     -1.54127      3.21542      9.02781        -0.000063     -0.004932      0.006543
      9.55613     -0.67363      2.14506        -0.012022     -0.002203     -0.000481
      7.58478     -4.30127      9.02293        -0.010724     -0.007686     -0.010842
      7.75403      6.84664      2.15871        -0.009463     -0.003143     -0.004942
      5.77866      3.18550      9.02958        -0.014174      0.004357     -0.002439
      1.16389      1.77425      6.57993         0.013603     -0.000870      0.002414
     -0.82389     -1.89211     13.45112        -0.006757      0.004987     -0.012787
     -0.65299      9.31435      6.56976         0.011167      0.001382      0.006875
     -2.62214      5.60055     13.43233         0.014212      0.001579      0.005188
      8.49277      1.76639      6.60416        -0.006919      0.008380     -0.014340
      6.49884     -1.89715     13.45785        -0.007982     -0.000410     -0.008148
      6.66956      9.27506      6.59606        -0.007008     -0.001040     -0.011698
      4.68622      5.63491     13.44668         0.011986      0.005674     -0.008180
      2.37346      2.11906      0.28243         0.000453     -0.007180      0.014364
      0.41214     -1.54839      7.17111         0.002132     -0.013116      0.008577
      0.57387      9.62137      0.29631         0.016218      0.000876      0.006487
     -1.40597      5.98718      7.17880         0.005730     -0.004706      0.015949
      9.70938      2.10075      0.30533        -0.020938      0.000718     -0.003863
      7.80649     -1.53046      7.18760        -0.012245     -0.003341     -0.000118
      7.90111      9.62751      0.29617        -0.002747     -0.003610      0.017350
      5.91781      5.96387      7.18791        -0.006043     -0.005273      0.003696
      3.84806     -1.56219      5.48877        -0.002449      0.001719      0.013395
 -----------------------------------------------------------------------------------
    total drift:                                0.009313      0.064821      0.040824


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84506025 eV

  energy  without entropy=    -2156.84506025  energy(sigma->0) =    -2156.84506025

 d Force = 0.2416931E-03[-0.713E-04, 0.555E-03]  d Energy = 0.2576888E-03-0.160E-04
 d Force =-0.1500530E+01[-0.150E+01,-0.150E+01]  d Ewald  =-0.1500530E+01 0.752E-06


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


    POTLOK:  cpu time      1.5807: real time      1.5863


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




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


    WAVPRE:  cpu time      0.0199: real time      0.0240
    FEWALD:  cpu time      0.0112: real time      0.0112
    ORTHCH:  cpu time      0.6356: real time      0.6387
    POTLOK:  cpu time      1.5784: real time      1.5839
    EDDIAG:  cpu time     81.6265: real time     82.0168
    CHARGE:  cpu time      0.2236: real time      0.2246
 writing wavefunctions
     LOOP+:  cpu time   3849.4760: real time   3875.7114


--------------------------------------- Ionic step       20  -------------------------------------------




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


    POTLOK:  cpu time      0.0551: real time      0.0555
    SETDIJ:  cpu time      1.5191: real time      1.5265
    TRIAL :  cpu time     83.6635: real time     84.1703
    CORREC:  cpu time     83.6306: real time     84.1200
    CHARGE:  cpu time      0.2257: real time      0.2267
    --------------------------------------------
      LOOP:  cpu time    169.1096: real time    170.1148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1116857E+00  (-0.9303748E-01)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4765896 magnetization       2.2109589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27398.42232302
  -exchange      EXHF   =      4799.19219817
  -V(xc)+E(xc)   XCENC  =      1949.71854415
  PAW double counting   =    316991.89573226  -316161.33898501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.91580173
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.73337378 eV

  energy without entropy =    -2156.73337378  energy(sigma->0) =    -2156.73337378
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0564: real time      0.0567
    SETDIJ:  cpu time      1.5253: real time      1.5306
    TRIAL :  cpu time     83.6964: real time     84.1638
    CORREC:  cpu time     83.5107: real time     84.0107
    CHARGE:  cpu time      0.2247: real time      0.2258
    --------------------------------------------
      LOOP:  cpu time    169.0148: real time    169.9915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9303791E-01  (-0.1680216E-01)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4789711 magnetization       2.2109117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27399.34422539
  -exchange      EXHF   =      4799.17784128
  -V(xc)+E(xc)   XCENC  =      1949.71390495
  PAW double counting   =    317008.50450953  -316177.92212563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.09357784
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82641170 eV

  energy without entropy =    -2156.82641170  energy(sigma->0) =    -2156.82641170
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0553
    SETDIJ:  cpu time      1.5244: real time      1.5299
    TRIAL :  cpu time     87.1659: real time     89.0851
    CORREC:  cpu time    100.0940: real time    104.2149
    CHARGE:  cpu time      0.2241: real time      0.2253
    --------------------------------------------
      LOOP:  cpu time    189.0644: real time    195.1214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1680209E-01  (-0.2220515E-02)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4782408 magnetization       2.2105726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27399.21580629
  -exchange      EXHF   =      4799.19056527
  -V(xc)+E(xc)   XCENC  =      1949.71859059
  PAW double counting   =    317009.05330729  -316178.49771131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.22942073
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84321379 eV

  energy without entropy =    -2156.84321379  energy(sigma->0) =    -2156.84321379
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0541: real time      0.0545
    SETDIJ:  cpu time      1.5231: real time      1.5290
    TRIAL :  cpu time     83.5955: real time     83.9958
    CORREC:  cpu time     83.6371: real time     84.0670
    CHARGE:  cpu time      0.2250: real time      0.2260
    --------------------------------------------
      LOOP:  cpu time    169.0364: real time    169.8782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2220516E-02  (-0.3991817E-03)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4787759 magnetization       2.2107909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27399.15684275
  -exchange      EXHF   =      4799.19332567
  -V(xc)+E(xc)   XCENC  =      1949.71843555
  PAW double counting   =    317007.24249164  -316176.66900395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.31110185
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84543430 eV

  energy without entropy =    -2156.84543430  energy(sigma->0) =    -2156.84543430
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0547
    SETDIJ:  cpu time      1.5229: real time      1.5286
    TRIAL :  cpu time     83.6934: real time     84.1074
    CORREC:  cpu time     83.8903: real time     84.2865
    CHARGE:  cpu time      0.2257: real time      0.2266
    --------------------------------------------
      LOOP:  cpu time    169.3880: real time    170.2200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3991822E-03  (-0.9729373E-04)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4785124 magnetization       2.2107399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27399.19720377
  -exchange      EXHF   =      4799.19546515
  -V(xc)+E(xc)   XCENC  =      1949.71952034
  PAW double counting   =    317008.85237121  -316178.29075774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.26249007
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84583349 eV

  energy without entropy =    -2156.84583349  energy(sigma->0) =    -2156.84583349
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0555
    SETDIJ:  cpu time      1.5230: real time      1.5286
    TRIAL :  cpu time     84.0991: real time     84.8038
    CORREC:  cpu time     84.1945: real time     84.6198
    CHARGE:  cpu time      0.2234: real time      0.2245
    --------------------------------------------
      LOOP:  cpu time    170.0964: real time    171.2456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9729378E-04  (-0.3352832E-04)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4786064 magnetization       2.2107623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27399.18415522
  -exchange      EXHF   =      4799.19578095
  -V(xc)+E(xc)   XCENC  =      1949.71931588
  PAW double counting   =    317010.04405571  -316179.47621781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.28197169
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84593078 eV

  energy without entropy =    -2156.84593078  energy(sigma->0) =    -2156.84593078
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0576
    SETDIJ:  cpu time      1.5225: real time      1.5283
    TRIAL :  cpu time     83.5946: real time     84.0102
    CORREC:  cpu time     83.6130: real time     84.0383
    CHARGE:  cpu time      0.2245: real time      0.2256
    --------------------------------------------
      LOOP:  cpu time    169.0129: real time    169.8626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3352827E-04  (-0.1511183E-04)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4786053 magnetization       2.2107383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27399.19268829
  -exchange      EXHF   =      4799.19617466
  -V(xc)+E(xc)   XCENC  =      1949.71949231
  PAW double counting   =    317010.50124130  -316179.93575207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.27169362
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84596431 eV

  energy without entropy =    -2156.84596431  energy(sigma->0) =    -2156.84596431
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0547
    SETDIJ:  cpu time      1.5236: real time      1.5297
    TRIAL :  cpu time     83.6039: real time     84.0524
    CORREC:  cpu time     83.5844: real time     84.0377
    CHARGE:  cpu time      0.2239: real time      0.2249
    --------------------------------------------
      LOOP:  cpu time    168.9913: real time    169.9134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1511184E-04  (-0.7215302E-05)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4785473 magnetization       2.2107056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27399.19616338
  -exchange      EXHF   =      4799.19640782
  -V(xc)+E(xc)   XCENC  =      1949.71954134
  PAW double counting   =    317010.46355167  -316179.89834459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.26823368
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84597942 eV

  energy without entropy =    -2156.84597942  energy(sigma->0) =    -2156.84597942
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0554
    SETDIJ:  cpu time      1.5212: real time      1.5273
    TRIAL :  cpu time     83.6453: real time     84.0793
    CORREC:  cpu time     83.5088: real time     83.9312
    CHARGE:  cpu time      0.2230: real time      0.2241
    --------------------------------------------
      LOOP:  cpu time    168.9545: real time    169.8318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7215337E-05  (-0.3339311E-05)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4786029 magnetization       2.2107191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27399.19238308
  -exchange      EXHF   =      4799.19633546
  -V(xc)+E(xc)   XCENC  =      1949.71942427
  PAW double counting   =    317010.39074819  -316179.82434359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.27302928
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84598664 eV

  energy without entropy =    -2156.84598664  energy(sigma->0) =    -2156.84598664
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0548
    SETDIJ:  cpu time      1.5227: real time      1.5285
    TRIAL :  cpu time     95.8895: real time     96.4259
    CORREC:  cpu time     83.6398: real time     84.0529
    CHARGE:  cpu time      0.2243: real time      0.2253
    --------------------------------------------
      LOOP:  cpu time    181.3317: real time    182.3012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3339566E-05  (-0.1617527E-05)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4785887 magnetization       2.2107103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27399.19573054
  -exchange      EXHF   =      4799.19644519
  -V(xc)+E(xc)   XCENC  =      1949.71951845
  PAW double counting   =    317010.41950910  -316179.85420686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.26878671
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84598997 eV

  energy without entropy =    -2156.84598997  energy(sigma->0) =    -2156.84598997
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0564
    SETDIJ:  cpu time      1.5244: real time      1.5299
    TRIAL :  cpu time     83.7374: real time     84.1436
    CORREC:  cpu time     83.7366: real time     84.1456
    CHARGE:  cpu time      0.2233: real time      0.2243
    --------------------------------------------
      LOOP:  cpu time    169.2789: real time    170.1133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1617365E-05  (-0.1140753E-05)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4785738 magnetization       2.2106998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27399.19679087
  -exchange      EXHF   =      4799.19649372
  -V(xc)+E(xc)   XCENC  =      1949.71955352
  PAW double counting   =    317010.36446169  -316179.79882099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.26815007
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84599159 eV

  energy without entropy =    -2156.84599159  energy(sigma->0) =    -2156.84599159
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0576
    SETDIJ:  cpu time      1.5211: real time      1.5267
    TRIAL :  cpu time     83.8051: real time     84.2181
    CORREC:  cpu time     83.7220: real time     84.1350
    CHARGE:  cpu time      0.2249: real time      0.2260
    --------------------------------------------
      LOOP:  cpu time    169.3423: real time    170.1875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1140670E-05  (-0.1360580E-05)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4785901 magnetization       2.2106948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27399.19611453
  -exchange      EXHF   =      4799.19632928
  -V(xc)+E(xc)   XCENC  =      1949.71949086
  PAW double counting   =    317010.24172067  -316179.67592645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.26875396
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84599273 eV

  energy without entropy =    -2156.84599273  energy(sigma->0) =    -2156.84599273
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0571
    SETDIJ:  cpu time      1.5220: real time      1.5277
    TRIAL :  cpu time     83.9425: real time     84.3497
    CORREC:  cpu time     90.3200: real time     91.1798
    CHARGE:  cpu time      0.2231: real time      0.2241
    --------------------------------------------
      LOOP:  cpu time    176.0654: real time    177.3521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1360988E-05  (-0.2077657E-05)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4785818 magnetization       2.2106763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27399.19584649
  -exchange      EXHF   =      4799.19610087
  -V(xc)+E(xc)   XCENC  =      1949.71942755
  PAW double counting   =    317010.03928073  -316179.47394721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.26827096
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84599409 eV

  energy without entropy =    -2156.84599409  energy(sigma->0) =    -2156.84599409
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0557
    SETDIJ:  cpu time      1.7799: real time      1.7871
    TRIAL :  cpu time     98.0430: real time     99.7825
    CORREC:  cpu time     83.7464: real time     84.1476
    CHARGE:  cpu time      0.2241: real time      0.2251
    --------------------------------------------
      LOOP:  cpu time    183.8499: real time    186.0126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2077788E-05  (-0.3110772E-05)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4785887 magnetization       2.2106621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27399.19649480
  -exchange      EXHF   =      4799.19604343
  -V(xc)+E(xc)   XCENC  =      1949.71944998
  PAW double counting   =    317009.71221907  -316179.14650358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.26797167
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84599617 eV

  energy without entropy =    -2156.84599617  energy(sigma->0) =    -2156.84599617
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0535: real time      0.0538
    SETDIJ:  cpu time      1.5223: real time      1.5273
    TRIAL :  cpu time     83.9722: real time     84.3463
    CORREC:  cpu time     83.4647: real time     83.8282
    CHARGE:  cpu time      0.2240: real time      0.2249
    --------------------------------------------
      LOOP:  cpu time    169.2532: real time    169.9996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3111109E-05  (-0.3574292E-05)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4786046 magnetization       2.2106611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27399.19861593
  -exchange      EXHF   =      4799.19590911
  -V(xc)+E(xc)   XCENC  =      1949.71948429
  PAW double counting   =    317009.27283914  -316178.70718817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.26568912
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84599928 eV

  energy without entropy =    -2156.84599928  energy(sigma->0) =    -2156.84599928
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0546: real time      0.0549
    SETDIJ:  cpu time      1.5236: real time      1.5294
    TRIAL :  cpu time     83.8318: real time     84.2454
    CORREC:  cpu time     83.4642: real time     83.8691
    CHARGE:  cpu time      0.2235: real time      0.2245
    --------------------------------------------
      LOOP:  cpu time    169.0988: real time    169.9328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3574124E-05  (-0.2963635E-05)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4785858 magnetization       2.2106551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27399.19790598
  -exchange      EXHF   =      4799.19540930
  -V(xc)+E(xc)   XCENC  =      1949.71935673
  PAW double counting   =    317008.89227257  -316178.32724974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.26514714
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84600286 eV

  energy without entropy =    -2156.84600286  energy(sigma->0) =    -2156.84600286
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0541: real time      0.0545
    SETDIJ:  cpu time      1.5215: real time      1.5272
    TRIAL :  cpu time     94.8523: real time     95.3480
    CORREC:  cpu time     83.6635: real time     84.0698
    CHARGE:  cpu time      0.2237: real time      0.2247
    --------------------------------------------
      LOOP:  cpu time    180.3162: real time    181.2371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2963772E-05  (-0.2004238E-05)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4785965 magnetization       2.2106593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27399.19689834
  -exchange      EXHF   =      4799.19518519
  -V(xc)+E(xc)   XCENC  =      1949.71930534
  PAW double counting   =    317008.75594601  -316178.19059040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.26621501
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84600582 eV

  energy without entropy =    -2156.84600582  energy(sigma->0) =    -2156.84600582
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0537: real time      0.0540
    SETDIJ:  cpu time      1.5233: real time      1.5291
    TRIAL :  cpu time     83.9039: real time     84.3156
    CORREC:  cpu time     83.6417: real time     84.0473
    CHARGE:  cpu time      0.2235: real time      0.2245
    --------------------------------------------
      LOOP:  cpu time    169.3472: real time    170.1841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2003922E-05  (-0.1151978E-05)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4786171 magnetization       2.2106728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27399.19878001
  -exchange      EXHF   =      4799.19524629
  -V(xc)+E(xc)   XCENC  =      1949.71938704
  PAW double counting   =    317008.86410251  -316178.29881987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.26440517
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84600782 eV

  energy without entropy =    -2156.84600782  energy(sigma->0) =    -2156.84600782
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0552
    SETDIJ:  cpu time      1.5196: real time      1.5245
    TRIAL :  cpu time     83.8350: real time     84.2329
    CORREC:  cpu time    124.3006: real time    128.2663
    CHARGE:  cpu time      1.4947: real time      1.5015
    --------------------------------------------
      LOOP:  cpu time    211.2060: real time    215.5928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1152190E-05  (-0.7063706E-06)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4786136 magnetization       2.2106821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27399.19955374
  -exchange      EXHF   =      4799.19519919
  -V(xc)+E(xc)   XCENC  =      1949.71941170
  PAW double counting   =    317009.08523810  -316178.52031023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.26325540
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84600898 eV

  energy without entropy =    -2156.84600898  energy(sigma->0) =    -2156.84600898
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0563: real time      0.0567
    SETDIJ:  cpu time      1.5204: real time      1.5259
    TRIAL :  cpu time     83.4639: real time     83.8572
    CORREC:  cpu time     83.5602: real time     83.9436
    EDDIAG:  cpu time     81.5724: real time     81.9556
    CHARGE:  cpu time      0.2659: real time      0.2670
    --------------------------------------------
      LOOP:  cpu time    250.4400: real time    251.6187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7060735E-06  (-0.4665828E-06)
 number of electron    1125.0000018 magnetization       3.0000000
 augmentation part      144.4786152 magnetization       2.2106925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42072.24662877
  -Hartree energ DENC   =    -27399.19956590
  -exchange      EXHF   =      4799.19515643
  -V(xc)+E(xc)   XCENC  =      1949.71942371
  PAW double counting   =    317009.31899075  -316178.75394406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.26333939
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84600968 eV

  energy without entropy =    -2156.84600968  energy(sigma->0) =    -2156.84600968
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8631


 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  -6.4494       2  -6.3519       3  -6.4300       4  -6.3621       5  -6.4167
       6  -6.3736       7  -6.3756       8  -6.3903       9  -6.4185      10  -6.3605
      11  -6.3901      12  -6.3667      13  -6.4155      14  -6.1855      15  -6.4006
      16  -6.4141      17 -69.3445      18 -69.4024      19 -69.3994      20 -69.3626
      21 -69.3978      22 -69.4023      23 -69.3825      24 -69.4137      25 -69.3849
      26 -69.4137      27 -69.3757      28 -69.3982      29 -69.3886      30 -69.4162
      31 -69.4203      32 -84.0315      33 -84.0515      34 -84.0273      35 -84.0437
      36 -84.0315      37 -84.0117      38 -84.0201      39 -84.0078      40 -84.0108
      41 -84.0287      42 -84.0231      43 -84.0134      44 -83.8723      45 -84.0165
      46 -84.0335      47 -84.0198      48 -83.9907      49 -83.9705      50 -84.0192
      51 -84.0272      52 -84.0254      53 -83.9559      54 -84.0109      55 -84.0212
      56 -84.0226      57 -84.0287      58 -84.0385      59 -84.0137      60 -84.0072
      61 -84.0021      62 -84.0242      63 -84.0136      64 -83.6965      65 -83.6361
      66 -83.6826      67 -83.6975      68 -83.6850      69 -83.6745      70 -83.6902
      71 -83.6725      72 -83.6879      73 -83.6664      74 -83.7168      75 -83.6894
      76 -83.6872      77 -83.6631      78 -83.6792      79 -83.6759      80 -64.7134
      81 -64.7583      82 -64.7560      83 -64.7515      84 -64.6407      85 -64.7623
      86 -64.7695      87 -64.7471      88 -64.7663      89 -64.7652      90 -64.7672
      91 -64.7465      92 -64.7621      93 -64.7503      94 -64.7631      95 -64.7434
      96 -65.5766      97 -65.5395      98 -65.5694      99 -65.5801     100 -65.5705
     101 -65.5612     102 -65.5618     103 -65.5708     104 -65.5787     105 -65.5582
     106 -65.6219     107 -65.5729     108 -65.5704     109 -65.5398     110 -65.5748
     111 -65.5755     112 -64.6390     113 -64.6972     114 -64.6436     115 -64.6417
     116 -64.6584     117 -64.6198     118 -64.6317     119 -64.6523     120 -64.6492
     121 -64.6539     122 -64.6545     123 -64.6592     124 -64.6376     125 -64.6266
     126 -64.6464     127 -64.6398     128 -65.4831     129 -65.4360     130 -65.4585
     131 -65.4615     132 -65.4426     133 -65.4339     134 -65.4539     135 -65.4352
     136 -65.4476     137 -65.4383     138 -65.4818     139 -65.4580     140 -65.4590
     141 -65.4378     142 -65.4205     143 -65.4383     144 -64.7134     145 -64.3761
     146 -64.4226     147 -64.4276     148 -64.4256     149 -64.4075     150 -64.4261
     151 -64.4163     152 -64.4251     153 -64.4079     154 -64.4640     155 -64.4225
     156 -64.4227     157 -64.3939     158 -64.4343     159 -64.4150     160 -65.4545
     161 -65.4723     162 -65.4449     163 -65.4313     164 -65.4449     165 -65.4295
     166 -65.4265     167 -65.4383     168 -65.4588     169 -65.4386     170 -65.4392
     171 -65.4338     172 -65.4066     173 -65.4189     174 -65.4448     175 -65.4398
     176 -64.3992     177 -64.3875     178 -64.6994     179 -64.4047     180 -64.3993
     181 -64.3785     182 -64.4047     183 -64.3917     184 -64.4614     185 -64.3732
     186 -64.3963     187 -64.3926     188 -64.4005     189 -64.3833     190 -64.3966
     191 -64.3855     192 -65.5398     193 -65.5348     194 -65.5218     195 -65.5288
     196 -65.5228     197 -65.5126     198 -65.5257     199 -65.5135     200 -65.5299
     201 -65.5669     202 -65.5244     203 -65.5158     204 -65.5237     205 -65.4516
     206 -65.5206     207 -65.5311     208 -41.6659



 E-fermi :  -0.8817     XC(G=0):  -6.7122     alpha+bet : -9.1957

 Fermi energy:        -1.5381284291

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7905      1.00000
      2     -23.7649      1.00000
      3     -23.7529      1.00000
      4     -23.7501      1.00000
      5     -23.6392      1.00000
      6     -23.6279      1.00000
      7     -23.6144      1.00000
      8     -23.6121      1.00000
      9     -23.3731      1.00000
     10     -23.3419      1.00000
     11     -23.3357      1.00000
     12     -23.3162      1.00000
     13     -23.3058      1.00000
     14     -23.2867      1.00000
     15     -23.2709      1.00000
     16     -23.2526      1.00000
     17     -23.0711      1.00000
     18     -23.0445      1.00000
     19     -23.0332      1.00000
     20     -23.0202      1.00000
     21     -23.0177      1.00000
     22     -23.0111      1.00000
     23     -22.9987      1.00000
     24     -22.9948      1.00000
     25     -22.9932      1.00000
     26     -22.9805      1.00000
     27     -22.9620      1.00000
     28     -22.9583      1.00000
     29     -22.6269      1.00000
     30     -22.5916      1.00000
     31     -22.5767      1.00000
     32     -22.5532      1.00000
     33     -22.4577      1.00000
     34     -22.3883      1.00000
     35     -22.3725      1.00000
     36     -22.3576      1.00000
     37     -22.3513      1.00000
     38     -22.3296      1.00000
     39     -22.3173      1.00000
     40     -22.3114      1.00000
     41     -22.2996      1.00000
     42     -22.2987      1.00000
     43     -22.2781      1.00000
     44     -22.2682      1.00000
     45     -21.8525      1.00000
     46     -21.8519      1.00000
     47     -21.8323      1.00000
     48     -21.8269      1.00000
     49     -21.8249      1.00000
     50     -21.8248      1.00000
     51     -21.8233      1.00000
     52     -21.8178      1.00000
     53     -21.8136      1.00000
     54     -21.8134      1.00000
     55     -21.8119      1.00000
     56     -21.8107      1.00000
     57     -21.8023      1.00000
     58     -21.8017      1.00000
     59     -21.8004      1.00000
     60     -21.7977      1.00000
     61     -21.7960      1.00000
     62     -21.7926      1.00000
     63     -21.7825      1.00000
     64     -21.7790      1.00000
     65     -21.7390      1.00000
     66     -21.5476      1.00000
     67     -21.5049      1.00000
     68     -21.4896      1.00000
     69     -21.4871      1.00000
     70     -21.4683      1.00000
     71     -21.4143      1.00000
     72     -21.4037      1.00000
     73     -21.3923      1.00000
     74     -21.3727      1.00000
     75     -21.3719      1.00000
     76     -21.3605      1.00000
     77     -21.3564      1.00000
     78     -21.3538      1.00000
     79     -21.3472      1.00000
     80     -21.2652      1.00000
     81     -21.2347      1.00000
     82     -21.1781      1.00000
     83     -21.1388      1.00000
     84     -21.1204      1.00000
     85     -21.1012      1.00000
     86     -21.0962      1.00000
     87     -21.0800      1.00000
     88     -21.0619      1.00000
     89     -21.0583      1.00000
     90     -21.0435      1.00000
     91     -21.0360      1.00000
     92     -21.0189      1.00000
     93     -21.0057      1.00000
     94     -20.9969      1.00000
     95     -20.9906      1.00000
     96     -20.9874      1.00000
     97     -20.9828      1.00000
     98     -20.9758      1.00000
     99     -20.9622      1.00000
    100     -20.9517      1.00000
    101     -20.9504      1.00000
    102     -20.9455      1.00000
    103     -20.9392      1.00000
    104     -20.9344      1.00000
    105     -20.9310      1.00000
    106     -20.9268      1.00000
    107     -20.9210      1.00000
    108     -20.9204      1.00000
    109     -20.8998      1.00000
    110     -20.8953      1.00000
    111     -20.8842      1.00000
    112     -20.8551      1.00000
    113     -20.7702      1.00000
    114     -20.7450      1.00000
    115     -20.7396      1.00000
    116     -20.7329      1.00000
    117     -20.7271      1.00000
    118     -20.7197      1.00000
    119     -20.7149      1.00000
    120     -20.7101      1.00000
    121     -20.6375      1.00000
    122     -20.5555      1.00000
    123     -20.5509      1.00000
    124     -20.5506      1.00000
    125     -20.5492      1.00000
    126     -20.5445      1.00000
    127     -20.5391      1.00000
    128     -20.5350      1.00000
    129     -13.7373      1.00000
    130     -13.7135      1.00000
    131     -13.7130      1.00000
    132     -13.7091      1.00000
    133     -13.7055      1.00000
    134     -13.7033      1.00000
    135     -13.6992      1.00000
    136     -13.6918      1.00000
    137     -13.6909      1.00000
    138     -13.6870      1.00000
    139     -13.6816      1.00000
    140     -13.6814      1.00000
    141     -13.6801      1.00000
    142     -13.6793      1.00000
    143     -13.6765      1.00000
    144     -13.6688      1.00000
    145     -13.6676      1.00000
    146     -13.6667      1.00000
    147     -13.6645      1.00000
    148     -13.6614      1.00000
    149     -13.6579      1.00000
    150     -13.6553      1.00000
    151     -13.6542      1.00000
    152     -13.6511      1.00000
    153     -13.6492      1.00000
    154     -13.6451      1.00000
    155     -13.6424      1.00000
    156     -13.6386      1.00000
    157     -13.6361      1.00000
    158     -13.6354      1.00000
    159     -13.6339      1.00000
    160     -13.6329      1.00000
    161     -13.6301      1.00000
    162     -13.6296      1.00000
    163     -13.6246      1.00000
    164     -13.6206      1.00000
    165     -13.6181      1.00000
    166     -13.6084      1.00000
    167     -13.6066      1.00000
    168     -13.5940      1.00000
    169     -13.5902      1.00000
    170     -13.5863      1.00000
    171     -13.5824      1.00000
    172     -13.5773      1.00000
    173     -13.5734      1.00000
    174     -13.4860      1.00000
    175     -13.4630      1.00000
    176     -13.4160      1.00000
    177     -11.7985      1.00000
    178     -11.6844      1.00000
    179     -11.6180      1.00000
    180     -11.5814      1.00000
    181     -11.1981      1.00000
    182     -11.1936      1.00000
    183     -11.0752      1.00000
    184     -11.0644      1.00000
    185     -11.0227      1.00000
    186     -10.9477      1.00000
    187     -10.9419      1.00000
    188     -10.8992      1.00000
    189     -10.8940      1.00000
    190     -10.8336      1.00000
    191     -10.7956      1.00000
    192     -10.7378      1.00000
    193     -10.3979      1.00000
    194     -10.3654      1.00000
    195     -10.3156      1.00000
    196     -10.3013      1.00000
    197     -10.2635      1.00000
    198     -10.2248      1.00000
    199     -10.1812      1.00000
    200     -10.1519      1.00000
    201     -10.0737      1.00000
    202     -10.0491      1.00000
    203     -10.0206      1.00000
    204     -10.0106      1.00000
    205      -9.4638      1.00000
    206      -9.2825      1.00000
    207      -9.1656      1.00000
    208      -9.1468      1.00000
    209      -9.1278      1.00000
    210      -9.1114      1.00000
    211      -9.0943      1.00000
    212      -9.0837      1.00000
    213      -9.0716      1.00000
    214      -9.0306      1.00000
    215      -9.0075      1.00000
    216      -8.9009      1.00000
    217      -8.8640      1.00000
    218      -8.7162      1.00000
    219      -8.6605      1.00000
    220      -8.6299      1.00000
    221      -8.5018      1.00000
    222      -8.4146      1.00000
    223      -8.3093      1.00000
    224      -8.2631      1.00000
    225      -8.2382      1.00000
    226      -8.2315      1.00000
    227      -8.2156      1.00000
    228      -8.2139      1.00000
    229      -8.1945      1.00000
    230      -8.1937      1.00000
    231      -8.1819      1.00000
    232      -8.1535      1.00000
    233      -8.1229      1.00000
    234      -8.1038      1.00000
    235      -8.0883      1.00000
    236      -8.0743      1.00000
    237      -8.0493      1.00000
    238      -8.0323      1.00000
    239      -8.0263      1.00000
    240      -8.0057      1.00000
    241      -7.9831      1.00000
    242      -7.9610      1.00000
    243      -7.9425      1.00000
    244      -7.9125      1.00000
    245      -7.8547      1.00000
    246      -7.8386      1.00000
    247      -7.8293      1.00000
    248      -7.7968      1.00000
    249      -7.7790      1.00000
    250      -7.7618      1.00000
    251      -7.7554      1.00000
    252      -7.7001      1.00000
    253      -7.6840      1.00000
    254      -7.6651      1.00000
    255      -7.6560      1.00000
    256      -7.6330      1.00000
    257      -7.5829      1.00000
    258      -7.3000      1.00000
    259      -7.1124      1.00000
    260      -7.0413      1.00000
    261      -7.0298      1.00000
    262      -7.0231      1.00000
    263      -7.0104      1.00000
    264      -7.0047      1.00000
    265      -6.9900      1.00000
    266      -6.9812      1.00000
    267      -6.9708      1.00000
    268      -6.9698      1.00000
    269      -6.9505      1.00000
    270      -6.8861      1.00000
    271      -6.8792      1.00000
    272      -6.8391      1.00000
    273      -6.8304      1.00000
    274      -6.8260      1.00000
    275      -6.8184      1.00000
    276      -6.8133      1.00000
    277      -6.8051      1.00000
    278      -6.7718      1.00000
    279      -6.7469      1.00000
    280      -6.6826      1.00000
    281      -6.6709      1.00000
    282      -6.6637      1.00000
    283      -6.6554      1.00000
    284      -6.6489      1.00000
    285      -6.6260      1.00000
    286      -6.6142      1.00000
    287      -6.5993      1.00000
    288      -6.5477      1.00000
    289      -6.5304      1.00000
    290      -6.5231      1.00000
    291      -6.5008      1.00000
    292      -6.4925      1.00000
    293      -6.4908      1.00000
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    768      12.0092      0.00000
 Fermi energy:        -0.8816715522

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7897      1.00000
      2     -23.7639      1.00000
      3     -23.7517      1.00000
      4     -23.7495      1.00000
      5     -23.6391      1.00000
      6     -23.6267      1.00000
      7     -23.6143      1.00000
      8     -23.6103      1.00000
      9     -23.3716      1.00000
     10     -23.3409      1.00000
     11     -23.3344      1.00000
     12     -23.3155      1.00000
     13     -23.3043      1.00000
     14     -23.2853      1.00000
     15     -23.2698      1.00000
     16     -23.2518      1.00000
     17     -23.0691      1.00000
     18     -23.0440      1.00000
     19     -23.0311      1.00000
     20     -23.0199      1.00000
     21     -23.0170      1.00000
     22     -23.0109      1.00000
     23     -22.9980      1.00000
     24     -22.9936      1.00000
     25     -22.9927      1.00000
     26     -22.9785      1.00000
     27     -22.9616      1.00000
     28     -22.9554      1.00000
     29     -22.6248      1.00000
     30     -22.5906      1.00000
     31     -22.5745      1.00000
     32     -22.5528      1.00000
     33     -22.4563      1.00000
     34     -22.3873      1.00000
     35     -22.3710      1.00000
     36     -22.3572      1.00000
     37     -22.3494      1.00000
     38     -22.3285      1.00000
     39     -22.3159      1.00000
     40     -22.3101      1.00000
     41     -22.2985      1.00000
     42     -22.2979      1.00000
     43     -22.2767      1.00000
     44     -22.2667      1.00000
     45     -21.8527      1.00000
     46     -21.8515      1.00000
     47     -21.8335      1.00000
     48     -21.8268      1.00000
     49     -21.8249      1.00000
     50     -21.8244      1.00000
     51     -21.8227      1.00000
     52     -21.8177      1.00000
     53     -21.8135      1.00000
     54     -21.8132      1.00000
     55     -21.8118      1.00000
     56     -21.8106      1.00000
     57     -21.8022      1.00000
     58     -21.8017      1.00000
     59     -21.8002      1.00000
     60     -21.7976      1.00000
     61     -21.7958      1.00000
     62     -21.7914      1.00000
     63     -21.7813      1.00000
     64     -21.7788      1.00000
     65     -21.7362      1.00000
     66     -21.5457      1.00000
     67     -21.5039      1.00000
     68     -21.4882      1.00000
     69     -21.4851      1.00000
     70     -21.4669      1.00000
     71     -21.4136      1.00000
     72     -21.4031      1.00000
     73     -21.3917      1.00000
     74     -21.3725      1.00000
     75     -21.3714      1.00000
     76     -21.3604      1.00000
     77     -21.3563      1.00000
     78     -21.3534      1.00000
     79     -21.3471      1.00000
     80     -21.2587      1.00000
     81     -21.2208      1.00000
     82     -21.1537      1.00000
     83     -21.1356      1.00000
     84     -21.1180      1.00000
     85     -21.0936      1.00000
     86     -21.0827      1.00000
     87     -21.0707      1.00000
     88     -21.0545      1.00000
     89     -21.0507      1.00000
     90     -21.0364      1.00000
     91     -21.0148      1.00000
     92     -21.0073      1.00000
     93     -21.0012      1.00000
     94     -20.9940      1.00000
     95     -20.9858      1.00000
     96     -20.9828      1.00000
     97     -20.9799      1.00000
     98     -20.9667      1.00000
     99     -20.9596      1.00000
    100     -20.9501      1.00000
    101     -20.9489      1.00000
    102     -20.9420      1.00000
    103     -20.9379      1.00000
    104     -20.9308      1.00000
    105     -20.9270      1.00000
    106     -20.9222      1.00000
    107     -20.9129      1.00000
    108     -20.8972      1.00000
    109     -20.8894      1.00000
    110     -20.8844      1.00000
    111     -20.8799      1.00000
    112     -20.7477      1.00000
    113     -20.7401      1.00000
    114     -20.7340      1.00000
    115     -20.7275      1.00000
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    711      11.0894      0.00000
    712      11.1145      0.00000
    713      11.1318      0.00000
    714      11.1366      0.00000
    715      11.1514      0.00000
    716      11.1671      0.00000
    717      11.2004      0.00000
    718      11.2224      0.00000
    719      11.2336      0.00000
    720      11.2376      0.00000
    721      11.2553      0.00000
    722      11.2855      0.00000
    723      11.3283      0.00000
    724      11.3498      0.00000
    725      11.3752      0.00000
    726      11.3917      0.00000
    727      11.4020      0.00000
    728      11.4121      0.00000
    729      11.4154      0.00000
    730      11.4474      0.00000
    731      11.4765      0.00000
    732      11.4858      0.00000
    733      11.5000      0.00000
    734      11.5031      0.00000
    735      11.5352      0.00000
    736      11.5598      0.00000
    737      11.5765      0.00000
    738      11.5805      0.00000
    739      11.5996      0.00000
    740      11.6115      0.00000
    741      11.6229      0.00000
    742      11.6393      0.00000
    743      11.6609      0.00000
    744      11.6697      0.00000
    745      11.6872      0.00000
    746      11.6935      0.00000
    747      11.6983      0.00000
    748      11.7041      0.00000
    749      11.7315      0.00000
    750      11.7398      0.00000
    751      11.7449      0.00000
    752      11.7566      0.00000
    753      11.7923      0.00000
    754      11.8083      0.00000
    755      11.8220      0.00000
    756      11.8312      0.00000
    757      11.8485      0.00000
    758      11.8573      0.00000
    759      11.8811      0.00000
    760      11.8887      0.00000
    761      11.9119      0.00000
    762      11.9268      0.00000
    763      11.9298      0.00000
    764      11.9455      0.00000
    765      11.9492      0.00000
    766      11.9765      0.00000
    767      11.9940      0.00000
    768      12.0162      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
-14.252  -0.001  -0.016 -13.506  -0.001  -0.015   0.000   0.001
 -0.001 -14.269  -0.004  -0.001 -13.521  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.276  -0.015  -0.004 -13.528   0.001   0.001
-13.506  -0.001  -0.015 -12.794  -0.001  -0.013   0.000   0.001
 -0.001 -13.521  -0.004  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.015  -0.004 -13.528  -0.013  -0.003 -12.814   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.252  -0.001  -0.016 -13.506  -0.001  -0.015   0.000   0.001
 -0.001 -14.269  -0.004  -0.001 -13.521  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.276  -0.015  -0.004 -13.528   0.001   0.001
-13.506  -0.001  -0.015 -12.794  -0.001  -0.013   0.000   0.001
 -0.001 -13.521  -0.004  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.015  -0.004 -13.528  -0.013  -0.003 -12.814   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.884   0.051  -0.155  -0.837  -0.054   0.140   0.017   0.004   0.009   0.000   0.016  -0.005  -0.009
  0.051   2.755  -0.025  -0.054  -0.726   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.155  -0.025   2.625   0.140   0.021  -0.601   0.025   0.004  -0.009  -0.005  -0.010  -0.027   0.009
 -0.837  -0.054   0.140   0.794   0.057  -0.123  -0.027   0.001  -0.007  -0.002  -0.015   0.004   0.007
 -0.054  -0.726   0.021   0.057   0.701  -0.017   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.140   0.021  -0.601  -0.123  -0.017   0.583  -0.037   0.001   0.008   0.004   0.008   0.022  -0.007
  0.017  -0.052   0.025  -0.027   0.077  -0.037   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.009  -0.007   0.005   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.007   0.010  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.013
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.011
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.009
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.963   0.031   6.021
   15        0.024   5.957   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.476   0.000   0.884
   19        0.408   0.475   0.000   0.883
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.884
   22        0.408   0.476   0.000   0.884
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.477   0.000   0.886
   27        0.409   0.478   0.000   0.887
   28        0.408   0.476   0.000   0.884
   29        0.408   0.476   0.000   0.884
   30        0.408   0.475   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.045   0.000   1.715
   33        0.668   1.042   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.668   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.715
   38        0.669   1.044   0.000   1.713
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.720
   41        0.669   1.044   0.000   1.713
   42        0.669   1.044   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.714
   46        0.669   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.044   0.000   1.715
   51        0.670   1.042   0.000   1.712
   52        0.671   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.670   1.044   0.000   1.714
   55        0.671   1.045   0.000   1.715
   56        0.671   1.046   0.000   1.717
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.713
   59        0.671   1.046   0.000   1.717
   60        0.671   1.044   0.000   1.715
   61        0.670   1.044   0.000   1.714
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.716
   64        0.675   1.049   0.000   1.724
   65        0.673   1.046   0.000   1.719
   66        0.672   1.043   0.000   1.715
   67        0.671   1.041   0.000   1.712
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.713
   70        0.671   1.041   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.043   0.000   1.716
   74        0.674   1.048   0.000   1.722
   75        0.672   1.042   0.000   1.714
   76        0.672   1.042   0.000   1.714
   77        0.672   1.042   0.000   1.714
   78        0.672   1.043   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.250
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.250
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.701   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.550   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.291
   97        1.552   3.737   0.000   5.289
   98        1.551   3.734   0.000   5.285
   99        1.550   3.732   0.000   5.282
  100        1.551   3.733   0.000   5.284
  101        1.551   3.733   0.000   5.284
  102        1.551   3.733   0.000   5.284
  103        1.551   3.734   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.732   0.000   5.283
  107        1.551   3.736   0.000   5.287
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.284
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.284
  112        1.552   3.709   0.000   5.262
  113        1.556   3.647   0.000   5.203
  114        1.551   3.706   0.000   5.257
  115        1.552   3.706   0.000   5.258
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.258
  120        1.552   3.707   0.000   5.259
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.705   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.705   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.754   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.305
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.753   0.000   5.302
  140        1.550   3.752   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.756   0.000   5.306
  143        1.550   3.755   0.000   5.305
  144        1.558   3.634   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.691   0.000   5.244
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.553   3.692   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.244
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.691   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.734   0.000   5.288
  162        1.555   3.732   0.000   5.287
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.288
  165        1.555   3.734   0.000   5.289
  166        1.555   3.733   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.287
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.288
  174        1.555   3.733   0.000   5.288
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.253
  178        1.557   3.639   0.000   5.197
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.252
  182        1.554   3.697   0.000   5.251
  183        1.554   3.699   0.000   5.252
  184        1.554   3.698   0.000   5.252
  185        1.554   3.701   0.000   5.255
  186        1.554   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.697   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.553   3.738   0.000   5.292
  195        1.554   3.741   0.000   5.295
  196        1.553   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.742   0.000   5.296
  200        1.554   3.742   0.000   5.296
  201        1.553   3.744   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.741   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.740   0.000   5.294
  207        1.554   3.741   0.000   5.294
  208        0.454   0.688   5.978   7.120
--------------------------------------------------
tot        237.893 629.208   6.420 873.521



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.058   0.000   0.064
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.038
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000  -0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143       -0.000   0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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   0.000   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        0.004   0.011   0.000   0.015
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000   0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.009   0.047   2.645   2.701
--------------------------------------------------
tot          0.039   0.197   2.645   2.881

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    152.6156: real time    153.3228
    FORNL :  cpu time      0.6571: real time      0.6599
    STRESS:  cpu time      2.0310: real time      2.0398
    FORCOR:  cpu time      0.0307: real time      0.0308
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14302.06771-13301.27287-14469.56823   372.57766  -300.99429   959.23328
  Hartree  8852.86234  9797.44315  8748.89446   241.03019  -199.73715   752.31223
  E(xc)   -3237.54692 -3233.96486 -3237.01212    -1.07238     0.16797     0.08251
  Local  -10611.73995-12531.68015-10324.96022  -615.80138   502.77963 -1708.29346
  n-local  -222.44769  -279.52175  -247.53232    13.57043    -0.38269    -1.64482
  augment   747.45921   752.25885   751.01085    -2.15961     0.28743    -0.57611
  Kinetic 19503.54229 19513.31711 19522.54309    -1.54887    13.41974    -1.72270
  Fock    -3108.59776 -3102.91512 -3108.36969    -1.12705    -1.16415     0.36153
  -------------------------------------------------------------------------------------
  Total     -78.62971   -86.42915   -65.08770     5.46899    14.37649    -0.24754
  in kB     -41.56687   -45.68997   -34.40801     2.89113     7.60000    -0.13086
  external pressure =      -40.55 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
 -----------------------------------------------------------------------------------------------
   0.398E+01 -.226E+02 0.347E+02   -.425E+01 0.224E+02 -.342E+02   0.215E+00 0.160E+00 -.403E+00
   -.122E+01 -.132E+02 0.241E+02   0.904E+00 0.128E+02 -.237E+02   0.246E+00 0.312E+00 -.338E+00
   -.644E+01 0.147E+02 0.418E+02   0.629E+01 -.150E+02 -.411E+02   0.117E+00 0.281E+00 -.500E+00
   0.111E+01 -.114E+02 0.363E+02   -.138E+01 0.110E+02 -.358E+02   0.211E+00 0.298E+00 -.454E+00
   0.160E+01 -.119E+02 0.360E+02   -.187E+01 0.116E+02 -.355E+02   0.209E+00 0.249E+00 -.441E+00
   0.396E+01 -.703E+01 0.299E+02   -.423E+01 0.672E+01 -.294E+02   0.213E+00 0.242E+00 -.431E+00
   0.515E+01 -.551E+01 0.351E+02   -.548E+01 0.517E+01 -.345E+02   0.256E+00 0.262E+00 -.433E+00
   0.349E+01 -.894E+01 0.340E+02   -.380E+01 0.864E+01 -.335E+02   0.238E+00 0.245E+00 -.436E+00
   0.812E+00 0.544E+01 -.336E+02   -.592E+00 -.509E+01 0.330E+02   -.173E+00 -.275E+00 0.478E+00
   0.238E+00 0.100E+02 -.343E+02   -.203E-01 -.974E+01 0.337E+02   -.170E+00 -.241E+00 0.435E+00
   -.329E+01 0.147E+02 -.329E+02   0.352E+01 -.144E+02 0.323E+02   -.189E+00 -.250E+00 0.466E+00
   -.168E+01 0.959E+01 -.311E+02   0.198E+01 -.926E+01 0.306E+02   -.228E+00 -.255E+00 0.427E+00
   -.548E+01 0.280E+01 -.306E+02   0.579E+01 -.249E+01 0.300E+02   -.241E+00 -.233E+00 0.433E+00
   -.172E+02 0.200E+02 -.703E+02   0.172E+02 -.195E+02 0.693E+02   -.285E-02 -.381E+00 0.790E+00
   -.858E+00 0.119E+02 -.346E+02   0.117E+01 -.115E+02 0.340E+02   -.245E+00 -.264E+00 0.439E+00
   -.365E+01 0.651E+01 -.327E+02   0.391E+01 -.618E+01 0.322E+02   -.202E+00 -.251E+00 0.422E+00
   -.169E+02 -.381E+01 -.643E+01   0.158E+02 0.356E+01 0.557E+01   0.113E+01 0.292E+00 0.877E+00
   -.143E+02 -.737E+01 -.553E+01   0.134E+02 0.663E+01 0.471E+01   0.993E+00 0.829E+00 0.841E+00
   -.141E+02 -.690E+01 -.577E+01   0.133E+02 0.610E+01 0.500E+01   0.917E+00 0.903E+00 0.805E+00
   -.116E+02 -.762E+01 -.232E+01   0.111E+02 0.688E+01 0.184E+01   0.478E+00 0.825E+00 0.487E+00
   -.127E+02 -.686E+01 -.689E+01   0.119E+02 0.620E+01 0.600E+01   0.881E+00 0.744E+00 0.914E+00
   -.138E+02 -.644E+01 -.506E+01   0.129E+02 0.568E+01 0.421E+01   0.944E+00 0.839E+00 0.882E+00
   -.135E+02 -.678E+01 -.542E+01   0.126E+02 0.605E+01 0.467E+01   0.973E+00 0.803E+00 0.778E+00
   0.145E+02 0.762E+01 0.577E+01   -.136E+02 -.687E+01 -.490E+01   -.949E+00 -.828E+00 -.899E+00
   0.137E+02 0.575E+01 0.536E+01   -.128E+02 -.497E+01 -.462E+01   -.900E+00 -.876E+00 -.754E+00
   0.156E+02 0.585E+01 0.102E+02   -.149E+02 -.524E+01 -.946E+01   -.836E+00 -.683E+00 -.734E+00
   0.147E+02 0.100E+02 0.641E+01   -.139E+02 -.913E+01 -.548E+01   -.922E+00 -.999E+00 -.949E+00
   0.139E+02 0.706E+01 0.477E+01   -.130E+02 -.633E+01 -.402E+01   -.101E+01 -.824E+00 -.777E+00
   0.129E+02 0.139E+01 0.258E+01   -.120E+02 -.686E+00 -.173E+01   -.966E+00 -.802E+00 -.850E+00
   0.132E+02 0.753E+01 0.554E+01   -.123E+02 -.677E+01 -.484E+01   -.943E+00 -.852E+00 -.719E+00
   0.135E+02 0.895E+01 0.350E+01   -.125E+02 -.832E+01 -.271E+01   -.104E+01 -.698E+00 -.828E+00
   -.216E+02 -.144E+02 -.215E+02   0.237E+02 0.146E+02 0.210E+02   -.198E+01 -.233E+00 0.560E+00
   -.183E+02 -.181E+02 -.236E+02   0.205E+02 0.185E+02 0.228E+02   -.209E+01 -.324E+00 0.783E+00
   -.253E+02 -.116E+02 -.156E+02   0.273E+02 0.118E+02 0.150E+02   -.192E+01 -.272E+00 0.554E+00
   -.220E+02 -.682E+01 -.247E+02   0.241E+02 0.701E+01 0.240E+02   -.206E+01 -.184E+00 0.658E+00
   -.209E+02 -.122E+02 -.215E+02   0.229E+02 0.124E+02 0.208E+02   -.196E+01 -.229E+00 0.740E+00
   -.207E+02 -.149E+02 -.192E+02   0.228E+02 0.153E+02 0.187E+02   -.203E+01 -.358E+00 0.552E+00
   -.194E+02 -.133E+02 -.192E+02   0.214E+02 0.136E+02 0.184E+02   -.197E+01 -.287E+00 0.726E+00
   -.194E+02 -.109E+02 -.201E+02   0.215E+02 0.112E+02 0.195E+02   -.206E+01 -.326E+00 0.629E+00
   0.271E+02 0.862E+01 0.193E+02   -.297E+02 -.917E+01 -.188E+02   0.248E+01 0.548E+00 -.465E+00
   0.225E+02 0.130E+02 0.211E+02   -.245E+02 -.132E+02 -.203E+02   0.197E+01 0.228E+00 -.828E+00
   0.213E+02 0.147E+02 0.217E+02   -.233E+02 -.149E+02 -.210E+02   0.198E+01 0.266E+00 -.677E+00
   0.208E+02 0.142E+02 0.199E+02   -.228E+02 -.144E+02 -.194E+02   0.200E+01 0.254E+00 -.523E+00
   -.500E+00 0.105E+02 0.246E+02   -.250E+01 -.113E+02 -.235E+02   0.294E+01 0.767E+00 -.114E+01
   0.211E+02 0.119E+02 0.195E+02   -.230E+02 -.122E+02 -.190E+02   0.188E+01 0.286E+00 -.570E+00
   0.208E+02 0.120E+02 0.212E+02   -.229E+02 -.122E+02 -.205E+02   0.199E+01 0.251E+00 -.691E+00
   0.209E+02 0.134E+02 0.198E+02   -.230E+02 -.136E+02 -.192E+02   0.200E+01 0.253E+00 -.642E+00
   -.837E+01 0.469E+01 -.272E+02   0.109E+02 -.479E+01 0.245E+02   -.245E+01 0.843E-01 0.261E+01
   0.706E+01 0.238E+01 -.406E+02   -.387E+01 -.291E+01 0.379E+02   -.314E+01 0.519E+00 0.263E+01
   -.106E+02 0.134E+02 -.287E+02   0.129E+02 -.131E+02 0.259E+02   -.228E+01 -.307E+00 0.275E+01
   -.997E+01 0.999E+01 -.308E+02   0.123E+02 -.977E+01 0.278E+02   -.225E+01 -.233E+00 0.301E+01
   -.938E+01 0.823E+01 -.296E+02   0.116E+02 -.804E+01 0.268E+02   -.220E+01 -.207E+00 0.275E+01
   -.139E+02 0.877E+01 -.339E+02   0.157E+02 -.861E+01 0.305E+02   -.176E+01 -.169E+00 0.336E+01
   -.703E+01 0.113E+02 -.290E+02   0.942E+01 -.111E+02 0.262E+02   -.234E+01 -.280E+00 0.285E+01
   -.870E+01 0.111E+02 -.286E+02   0.110E+02 -.107E+02 0.258E+02   -.222E+01 -.391E+00 0.277E+01
   0.122E+02 -.144E+02 0.308E+02   -.146E+02 0.141E+02 -.279E+02   0.234E+01 0.300E+00 -.286E+01
   0.101E+02 -.101E+02 0.267E+02   -.124E+02 0.989E+01 -.240E+02   0.227E+01 0.210E+00 -.269E+01
   0.976E+01 -.460E+01 0.302E+02   -.121E+02 0.410E+01 -.272E+02   0.233E+01 0.514E+00 -.296E+01
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   0.765E+02 0.485E+02 -.777E+02   -.902E+02 -.552E+02 0.913E+02   0.111E+02 0.538E+01 -.110E+02
   -.291E+02 -.302E+02 -.158E+02   0.291E+02 0.289E+02 0.150E+02   0.176E+00 0.132E+01 0.908E+00
 -----------------------------------------------------------------------------------------------
   0.177E+01 -.245E+01 0.244E+01   -.743E-12 -.956E-12 0.700E-12   -.143E+01 0.221E+01 -.203E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59586      2.64118      4.98984         0.007376     -0.000248     -0.002244
      1.59387     -1.04515     11.89602        -0.000065     -0.004823     -0.000860
      1.80062     10.15538      5.00776         0.002510     -0.004034      0.007806
     -0.18927      6.47364     11.88535         0.002488     -0.004489     -0.002314
     10.91389      2.61610      5.00627        -0.000253      0.000231      0.002529
      8.92727     -1.03744     11.88165        -0.000566      0.000957     -0.002704
      9.10255     10.11797      5.01678        -0.000263      0.002931     -0.000987
      7.12116      6.48232     11.86422        -0.003387      0.002625      0.000369
     -0.05241      1.26270      1.86210        -0.000648      0.003178      0.001445
     -2.02218     -2.40902      8.76004        -0.001480      0.002583     -0.000800
     -1.86056      8.76333      1.86842        -0.002547      0.001040     -0.005085
     -3.82891      5.12373      8.75151         0.003796     -0.002460     -0.001930
      7.28054      1.24171      1.89005        -0.001232      0.004500      0.000849
      5.31072     -2.36893      8.72471         0.004377      0.001974     -0.003799
      5.48145      8.77242      1.86718        -0.000469      0.005254     -0.000083
      3.48372      5.11688      8.75679         0.001475      0.001779     -0.001184
      1.86090     -5.26945     12.34287        -0.005022      0.005590     -0.011900
      2.04133      5.94852      5.45485         0.008992      0.005534     -0.010582
      0.05602      2.29575     12.32559         0.007807      0.012762      0.003405
     11.18919     -1.58814      5.45133         0.001498      0.000512     -0.002535
      9.17865     -5.23898     12.33177         0.005657     -0.002184     -0.010466
      9.36935      5.94371      5.45276         0.006206     -0.002521     -0.001224
      7.38031      2.27842     12.33404        -0.008234     -0.017733      0.002650
     -0.30250      5.45569      1.42210        -0.005967     -0.001966      0.010771
     -2.27938      1.81586      8.30911         0.006385     -0.010986      0.015111
     -2.12335     12.95945      1.40228        -0.003204     -0.000755      0.014906
     -4.10098      9.29653      8.31045        -0.003901     -0.002604      0.013576
      7.01770      5.44799      1.43364        -0.004965     -0.006279     -0.000487
      5.04166      1.78599      8.30778         0.012321     -0.014379      0.030044
      5.22447     12.95952      1.42042         0.008836     -0.004510     -0.002116
      3.22579      9.34229      8.30473        -0.005404      0.003552     -0.000915
      3.83037      5.38987      1.16451         0.002412     -0.020910     -0.015689
      1.84795      1.73908      8.05171        -0.003533      0.007475     -0.005200
      2.03135     12.89134      1.14453         0.010568     -0.015826      0.004491
      0.02984      9.28850      8.04521        -0.001531     -0.002428     -0.010410
     11.15700      5.38570      1.16841         0.003468      0.000297     -0.003412
      9.19446      1.74018      8.06778         0.003953      0.000674     -0.004187
      9.34860     12.90941      1.15491        -0.010138     -0.004973     -0.006867
      7.36380      9.23841      8.06135        -0.000597     -0.002422      0.002829
     -0.28989     -1.50362      5.71065        -0.009795      0.003686     -0.004782
     -2.28123     -5.16835     12.57011        -0.005112      0.008683      0.010103
     -2.09171      6.01438      5.70899         0.002246      0.008688      0.000232
     -4.08308      2.33688     12.58364         0.003553     -0.005754      0.005326
      7.11148     -1.50840      5.72700        -0.006970      0.005287      0.007767
      5.04612     -5.17952     12.59653        -0.005390      0.003424      0.006282
      5.22806      5.99859      5.71968        -0.001170      0.008527     -0.005610
      3.24571      2.34982     12.58369        -0.012894     -0.007860      0.003439
      3.77096      2.41284      1.04464        -0.009928     -0.013674      0.007905
      1.76712     -1.26869      8.01060         0.001779     -0.002531      0.001629
      1.97279      9.92253      1.05697         0.004538     -0.004331      0.000182
     -0.00921      6.29707      7.94023        -0.006190     -0.005586      0.001647
     11.10651      2.40216      1.06679         0.004181     -0.014168      0.000686
      9.18935     -1.24327      7.96283         0.011590     -0.004770      0.011031
      9.29982      9.92432      1.05913         0.014447     -0.004592      0.020397
      7.31894      6.26051      7.94506        -0.000657     -0.010337      0.003440
     -0.23653      1.48056      5.82002         0.007602     -0.006465     -0.010859
     -2.22328     -2.18710     12.68751        -0.006522      0.002067     -0.009163
     -2.05160      8.99602      5.81581        -0.003928      0.013804     -0.019442
     -4.02930      5.31108     12.68215         0.004662      0.008890      0.008587
      7.10141      1.46453      5.83083         0.000858      0.013348      0.001388
      5.09668     -2.19577     12.70136        -0.011380      0.015006     -0.012247
      5.27647      8.98438      5.82329         0.003804      0.005083     -0.008794
      3.29298      5.33144     12.68086        -0.002493      0.014455      0.016107
      3.63910     -0.20953      2.67546        -0.008910     -0.005622     -0.013694
      1.61426     -3.86888      9.64016        -0.009243     -0.011925     -0.001226
      1.83938      7.31367      2.72545        -0.009635      0.014090     -0.002467
     -0.13546      3.68015      9.60423         0.001982     -0.004833     -0.004887
     10.96160     -0.21045      2.72562         0.003517     -0.002747     -0.001430
      8.99156     -3.85801      9.61643        -0.005870      0.000601      0.002440
      9.16313      7.31212      2.72772        -0.002809      0.019034     -0.010009
      7.18188      3.64730      9.61581        -0.002772      0.002934     -0.019388
     -0.09913      4.08940      4.15006         0.006946      0.004539     -0.001504
     -2.08276      0.42594     11.02507        -0.004549     -0.015471     -0.001957
     -1.96141     11.59501      4.11798         0.003739      0.013792     -0.010259
     -3.88885      7.92606     11.02873         0.004894      0.007063     -0.003273
      7.22391      4.07890      4.15922         0.003952      0.000191     -0.001376
      5.23835      0.41653     11.03556         0.000261     -0.018957     -0.006486
      5.46190     11.58836      4.14540         0.009558     -0.002741     -0.003477
      3.43449      7.94480     11.02219         0.011957     -0.002476      0.004886
     -1.80420     -1.94776      5.85449        -0.000755      0.001654     -0.013912
     -3.80157     -5.61338     12.70277        -0.001399      0.003783      0.004260
     -3.61370      5.57381      5.83819        -0.011523      0.000713      0.001927
     -5.60457      1.89758     12.71714        -0.012228      0.002148      0.001882
      5.60719     -1.96939      5.91421        -0.019026     -0.002228      0.007565
      3.52836     -5.63507     12.73117        -0.007229      0.000136      0.003953
      3.70458      5.56199      5.84952        -0.003981     -0.000285     -0.007934
      1.72136      1.91730     12.71402         0.004622     -0.002074      0.007958
      5.35302      5.82904      1.03990         0.006376      0.001488      0.000466
      3.37527      2.15928      7.92015        -0.003402     -0.004070     -0.002778
      3.55663     13.32014      1.02834        -0.003321      0.008454     -0.011336
      1.55559      9.72301      7.92509         0.004712     -0.006138      0.009544
     12.67921      5.82737      1.03748         0.006494     -0.002117      0.000235
     10.70800      2.20590      7.92660        -0.003027      0.000607      0.000857
     10.86854     13.35378      1.00978         0.003526     -0.001507      0.005188
      8.88608      9.67004      7.91902         0.010689      0.001044     -0.003020
      3.87885      1.35114      2.25701        -0.006848      0.000516      0.006906
      1.79536     -2.28507      9.26592        -0.004477     -0.008079     -0.000028
      2.10353      8.86871      2.27924        -0.004135     -0.000181     -0.003426
      0.12051      5.24026      9.16336        -0.000664     -0.012834      0.004333
     11.22276      1.34985      2.29305        -0.005545     -0.006841      0.005674
      9.29450     -2.30547      9.18145        -0.012061      0.003712     -0.002372
      9.41852      8.87050      2.28415        -0.010915     -0.011890     -0.004933
      7.45042      5.19996      9.16189        -0.006974      0.007097      0.004600
     -0.36157      2.53326      4.59612         0.004794      0.010596     -0.001571
     -2.33745     -1.13381     11.46256         0.004927      0.012085      0.001784
     -2.20247     10.04366      4.58645         0.006924      0.014123      0.006923
     -4.16414      6.37200     11.46785        -0.001925     -0.000475     -0.010452
      6.97379      2.52339      4.61090         0.002592     -0.004750      0.018701
      4.97303     -1.13933     11.47995        -0.000664      0.009006      0.001306
      5.17647     10.03697      4.59529         0.016809      0.001710     -0.009698
      3.17198      6.38356     11.45421         0.003173      0.007575     -0.007860
      5.02659      2.31915      0.09348         0.008287     -0.008074      0.004604
      3.08477     -1.43734      7.15160         0.020294     -0.017141     -0.015508
      3.21848      9.85625      0.08575         0.009763     -0.001860     -0.000651
      1.23612      6.21819      6.96975         0.012192      0.001210      0.003781
     12.35671      2.31660      0.10142         0.000726     -0.001778     -0.001915
     10.43169     -1.32851      6.99109        -0.016724     -0.001559      0.004601
     10.55030      9.83929      0.09616        -0.001681     -0.002742     -0.004855
      8.56250      6.19574      6.97119         0.011921     -0.003353     -0.000290
     -1.48192      1.55740      6.78836        -0.013365     -0.000349      0.000632
     -3.46832     -2.10450     13.65972        -0.000440     -0.000145     -0.005986
     -3.29367      9.05961      6.79081        -0.012776      0.005230     -0.000744
     -5.27181      5.38707     13.65600        -0.002113      0.012704      0.003302
      5.84600      1.52240      6.79026        -0.002095      0.017362     -0.004721
      3.85403     -2.11581     13.67559         0.004049      0.002675     -0.012549
      4.02010      9.07428      6.77960        -0.015610      0.002994     -0.001355
      2.04592      5.41020     13.64973         0.000856     -0.005948      0.003395
      4.84958     -1.08277      2.05059         0.000707     -0.005252     -0.009756
      2.83882     -4.70842      8.97582         0.005473      0.010157     -0.000736
      3.04832      6.42701      2.10133        -0.003475      0.011132      0.001866
      1.07979      2.79611      8.98298        -0.001370     -0.004181     -0.009558
     12.17454     -1.08924      2.09847         0.015082     -0.000624     -0.008474
     10.19659     -4.76282      9.01116         0.002089      0.004000      0.000879
     10.37501      6.42800      2.10313         0.001398      0.004226     -0.004425
      8.39925      2.75624      9.01651         0.013236      0.012028     -0.000491
     -1.30924      4.97847      4.76880        -0.005518     -0.008833      0.001569
     -3.30372      1.29425     11.65039         0.000278      0.002019      0.003715
      0.45350     -2.53867      4.74137        -0.002027     -0.013241     -0.000826
     -5.09539      8.82545     11.64160        -0.004320     -0.007471     -0.001796
      6.00746      4.95915      4.78033        -0.002168     -0.005579      0.004860
      4.02619      1.30547     11.65191        -0.003565     -0.002323      0.002071
      4.27487     12.49785      4.76977         0.010845      0.002433      0.000839
      2.22605      8.82358     11.65491        -0.004821     -0.003123      0.008213
      3.78615     -0.22910      4.26668        -0.004451      0.006139     -0.030775
      1.73224     -3.94998     11.22446        -0.002988      0.003236     -0.010912
      1.93384      7.26421      4.31694         0.008003      0.001939     -0.008495
     -0.04775      3.62122     11.19615         0.010505     -0.003267     -0.004152
     11.05313     -0.27101      4.31711         0.001754      0.009227      0.006927
      9.06024     -3.91175     11.20945        -0.004794      0.002155     -0.020603
      9.25884      7.26350      4.31972        -0.005383      0.001348     -0.008938
      7.26015      3.60329     11.20816        -0.003068      0.009937     -0.003122
     -0.18739      4.13719      2.55779        -0.002623     -0.012386      0.003614
     -2.16874      0.48847      9.43389         0.002780      0.009424      0.001964
     -2.05002     11.63116      2.52774         0.010583     -0.025052      0.032763
     -3.97519      7.97218      9.43646        -0.006701     -0.003450     -0.004730
      7.12475      4.12810      2.56762         0.001197     -0.007745      0.011766
      5.15392      0.46916      9.44379        -0.002979      0.008654      0.008133
      5.35990     11.63942      2.55322         0.011304     -0.004830      0.013230
      3.33926      8.01574      9.43207         0.003427     -0.001627     -0.007703
      3.67948      3.87891      1.72480         0.000859     -0.000641      0.007603
      1.67786      0.23128      8.61603        -0.007731     -0.006755      0.006279
      1.86788     11.39216      1.73329         0.005845     -0.013600     -0.017382
     -0.11832      7.77286      8.60159         0.005747     -0.009845      0.003146
     11.01103      3.87535      1.73406         0.000731      0.000392      0.002368
      9.09083      0.22738      8.63318        -0.011821     -0.004656      0.008472
      9.20405     11.39956      1.72119        -0.001330      0.004110     -0.009230
      7.21432      7.72749      8.62374        -0.001792     -0.003738      0.003893
     -0.13773      0.00766      5.15293         0.007453      0.006168     -0.004864
     -2.13433     -3.65654     12.00959         0.000068      0.006201      0.004813
     -1.94125      7.52532      5.14603         0.002494     -0.001301      0.003924
     -3.93377      3.84244     12.00887        -0.020460     -0.007039     -0.000474
      7.22856      0.00074      5.15226         0.009806     -0.003239      0.001259
      5.18648     -3.66900     12.03392        -0.001199      0.016028      0.006755
      5.37518      7.50987      5.15920         0.001671      0.005297      0.005906
      3.39733      3.85834     12.01579         0.002802      0.008210     -0.007912
      1.30858      4.54910      4.72787        -0.001526     -0.001188      0.005640
     -0.67995      0.89639     11.60464         0.000760     -0.003649     -0.003948
     -0.54999     12.06744      4.68260        -0.044884     -0.016382      0.001443
     -2.47948      8.37120     11.61476        -0.000305     -0.001898      0.001855
      8.63234      4.54661      4.72750         0.006397     -0.002687     -0.004277
      6.64593      0.87708     11.61264        -0.002338      0.009488      0.004790
      6.87480     12.03781      4.72065        -0.003737      0.007059      0.010510
      4.84297      8.40032     11.60156        -0.003310      0.003538      0.003852
      2.22446     -0.68774      2.13679         0.003870      0.006158     -0.006504
      0.21559     -4.34680      9.05852         0.003463      0.003379      0.002851
      0.43037      6.85418      2.15108        -0.004868     -0.008289     -0.008391
     -1.54135      3.21512      9.02855         0.003040      0.001673      0.003703
      9.55568     -0.67347      2.14507        -0.004909      0.001155      0.003746
      7.58446     -4.30106      9.02278        -0.000454     -0.006682     -0.004992
      7.75380      6.84644      2.15873         0.006288      0.006379      0.004441
      5.77877      3.18561      9.02958        -0.006163      0.008636      0.004481
      1.16438      1.77363      6.57959         0.013766      0.001640     -0.004303
     -0.82361     -1.89224     13.45087        -0.006544      0.007675     -0.013185
     -0.65272      9.31399      6.56997         0.001620      0.002363     -0.001958
     -2.62135      5.59887     13.43115         0.002548      0.010651     -0.002227
      8.49343      1.76680      6.60440         0.001524      0.009003     -0.003837
      6.49905     -1.89729     13.45752        -0.002452      0.002638     -0.003769
      6.66952      9.27529      6.59589        -0.001415      0.000479     -0.002274
      4.68683      5.63507     13.44615         0.017783      0.004166     -0.002201
      2.37309      2.11898      0.28259         0.000837     -0.002807      0.007503
      0.41354     -1.54960      7.16981         0.002698     -0.013425      0.014311
      0.57407      9.62139      0.29611         0.005221      0.000155      0.005149
     -1.40607      5.98695      7.17922         0.000724     -0.007479      0.008973
      9.70888      2.10119      0.30560        -0.006556      0.003256     -0.001317
      7.80572     -1.52997      7.18848         0.001571     -0.000041      0.007206
      7.90075      9.62748      0.29674         0.003409     -0.000399      0.005522
      5.91728      5.96407      7.18799        -0.003370     -0.003476      0.001489
      3.84849     -1.56151      5.48850         0.010371      0.006773      0.033822
 -----------------------------------------------------------------------------------
    total drift:                                0.017663      0.064710      0.054403


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84600968 eV

  energy  without entropy=    -2156.84600968  energy(sigma->0) =    -2156.84600968

 d Force = 0.9192392E-03[ 0.439E-03, 0.140E-02]  d Energy = 0.9494347E-03-0.302E-04
 d Force =-0.1563960E+01[-0.156E+01,-0.156E+01]  d Ewald  =-0.1563963E+01 0.338E-05


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


    POTLOK:  cpu time      1.5800: real time      1.5857


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000949  1 .order   -0.000919   -0.001400   -0.000439
  (g-gl).g = 0.393E-02      g.g   = 0.361E-02  gl.gl    = 0.399E-02
 g(Force)  = 0.361E-02   g(Stress)= 0.000E+00 ortho     =-0.225E-03
 gamma     =   0.98462
 trial     =   0.41313
 opt step  =   0.56329  (harmonic =   0.60190) maximal distance =0.00575672
 next E    = -2156.846091   (d E  =  -0.00103)


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


    WAVPRE:  cpu time      0.0201: real time      0.0697
    FEWALD:  cpu time      0.0109: real time      0.0110
    ORTHCH:  cpu time      0.6467: real time      0.6495
    POTLOK:  cpu time      1.5744: real time      1.5800
    EDDIAG:  cpu time     81.7310: real time     82.1084
    CHARGE:  cpu time      0.2223: real time      0.2233
 writing wavefunctions
     LOOP+:  cpu time   3870.0972: real time   3907.7188


--------------------------------------- Ionic step       21  -------------------------------------------




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


    POTLOK:  cpu time      0.0534: real time      0.0537
    SETDIJ:  cpu time      1.5228: real time      1.5281
    TRIAL :  cpu time     84.3452: real time     84.7871
    CORREC:  cpu time     83.4529: real time     83.8495
    CHARGE:  cpu time      0.2238: real time      0.2248
    --------------------------------------------
      LOOP:  cpu time    169.6142: real time    170.4593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1478810E-01  (-0.1214685E-01)
 number of electron    1125.0000015 magnetization       3.0000000
 augmentation part      144.4779580 magnetization       2.2107785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.67802722
  -Hartree energ DENC   =    -27399.49579601
  -exchange      EXHF   =      4799.20220995
  -V(xc)+E(xc)   XCENC  =      1949.72325839
  PAW double counting   =    317009.20904316  -316178.64899074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.52680857
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83122087 eV

  energy without entropy =    -2156.83122087  energy(sigma->0) =    -2156.83122087
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0536: real time      0.0539
    SETDIJ:  cpu time      1.5225: real time      1.5278
    TRIAL :  cpu time     84.4033: real time     84.8280
    CORREC:  cpu time     83.5738: real time     83.9643
    CHARGE:  cpu time      0.2244: real time      0.2254
    --------------------------------------------
      LOOP:  cpu time    169.7897: real time    170.6143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1214687E-01  (-0.2306969E-02)
 number of electron    1125.0000015 magnetization       3.0000000
 augmentation part      144.4786928 magnetization       2.2107428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.67802722
  -Hartree energ DENC   =    -27399.80846820
  -exchange      EXHF   =      4799.19536760
  -V(xc)+E(xc)   XCENC  =      1949.72067235
  PAW double counting   =    317015.72263608  -316185.15315077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.22628774
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84336774 eV

  energy without entropy =    -2156.84336774  energy(sigma->0) =    -2156.84336774
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0542: real time      0.0545
    SETDIJ:  cpu time      1.5214: real time      1.5267
    TRIAL :  cpu time     83.8939: real time     84.3190
    CORREC:  cpu time     83.3798: real time     83.8098
    CHARGE:  cpu time      0.2239: real time      0.2248
    --------------------------------------------
      LOOP:  cpu time    169.0851: real time    169.9604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2306964E-02  (-0.3330911E-03)
 number of electron    1125.0000015 magnetization       3.0000000
 augmentation part      144.4785168 magnetization       2.2106416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.67802722
  -Hartree energ DENC   =    -27399.76665457
  -exchange      EXHF   =      4799.19992861
  -V(xc)+E(xc)   XCENC  =      1949.72237168
  PAW double counting   =    317016.21497480  -316185.65342142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.26873675
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84567470 eV

  energy without entropy =    -2156.84567470  energy(sigma->0) =    -2156.84567470
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0547: real time      0.0551
    SETDIJ:  cpu time      1.5235: real time      1.5296
    TRIAL :  cpu time     83.7398: real time     84.1637
    CORREC:  cpu time     88.2330: real time     88.7105
    CHARGE:  cpu time      0.2242: real time      0.2253
    --------------------------------------------
      LOOP:  cpu time    173.7762: real time    174.6891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3330914E-03  (-0.6571423E-04)
 number of electron    1125.0000015 magnetization       3.0000000
 augmentation part      144.4786024 magnetization       2.2106921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.67802722
  -Hartree energ DENC   =    -27399.73954158
  -exchange      EXHF   =      4799.20055922
  -V(xc)+E(xc)   XCENC  =      1949.72220561
  PAW double counting   =    317015.60566289  -316185.03958031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30117657
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84600780 eV

  energy without entropy =    -2156.84600780  energy(sigma->0) =    -2156.84600780
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0552
    SETDIJ:  cpu time      1.5224: real time      1.5277
    TRIAL :  cpu time     83.5253: real time     83.9600
    CORREC:  cpu time     83.3968: real time     83.8447
    CHARGE:  cpu time      0.2245: real time      0.2254
    --------------------------------------------
      LOOP:  cpu time    168.7248: real time    169.6271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6571411E-04  (-0.1617863E-04)
 number of electron    1125.0000015 magnetization       3.0000000
 augmentation part      144.4785800 magnetization       2.2106952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.67802722
  -Hartree energ DENC   =    -27399.75077489
  -exchange      EXHF   =      4799.20124376
  -V(xc)+E(xc)   XCENC  =      1949.72250739
  PAW double counting   =    317016.03734355  -316185.47349766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.28875860
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84607351 eV

  energy without entropy =    -2156.84607351  energy(sigma->0) =    -2156.84607351
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0555
    SETDIJ:  cpu time      1.5226: real time      1.5280
    TRIAL :  cpu time     83.5631: real time     83.9653
    CORREC:  cpu time    132.0990: real time    134.4229
    CHARGE:  cpu time      3.2754: real time      3.2901
    --------------------------------------------
      LOOP:  cpu time    220.5164: real time    223.2760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1617871E-04  (-0.5274325E-05)
 number of electron    1125.0000015 magnetization       3.0000000
 augmentation part      144.4785863 magnetization       2.2106946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.67802722
  -Hartree energ DENC   =    -27399.74886510
  -exchange      EXHF   =      4799.20138932
  -V(xc)+E(xc)   XCENC  =      1949.72250916
  PAW double counting   =    317016.52102319  -316185.95633948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.29166971
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84608969 eV

  energy without entropy =    -2156.84608969  energy(sigma->0) =    -2156.84608969
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0536: real time      0.0539
    SETDIJ:  cpu time      1.5229: real time      1.5285
    TRIAL :  cpu time     83.5490: real time     83.9642
    CORREC:  cpu time     83.6186: real time     84.0296
    CHARGE:  cpu time      0.2235: real time      0.2244
    --------------------------------------------
      LOOP:  cpu time    169.0096: real time    169.8451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5274465E-05  (-0.2302049E-05)
 number of electron    1125.0000015 magnetization       3.0000000
 augmentation part      144.4785847 magnetization       2.2106908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.67802722
  -Hartree energ DENC   =    -27399.75089421
  -exchange      EXHF   =      4799.20152834
  -V(xc)+E(xc)   XCENC  =      1949.72256500
  PAW double counting   =    317016.69837361  -316186.13384911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.28968154
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84609496 eV

  energy without entropy =    -2156.84609496  energy(sigma->0) =    -2156.84609496
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0554
    SETDIJ:  cpu time      1.5228: real time      1.5284
    TRIAL :  cpu time     83.5819: real time     83.9919
    CORREC:  cpu time     83.5443: real time     83.9655
    CHARGE:  cpu time      0.2223: real time      0.2233
    --------------------------------------------
      LOOP:  cpu time    168.9275: real time    169.7885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2302291E-05  (-0.1098059E-05)
 number of electron    1125.0000015 magnetization       3.0000000
 augmentation part      144.4785683 magnetization       2.2106826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.67802722
  -Hartree energ DENC   =    -27399.75156628
  -exchange      EXHF   =      4799.20149057
  -V(xc)+E(xc)   XCENC  =      1949.72254258
  PAW double counting   =    317016.69027850  -316186.12598505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.28872051
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84609727 eV

  energy without entropy =    -2156.84609727  energy(sigma->0) =    -2156.84609727
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0546: real time      0.0550
    SETDIJ:  cpu time      1.5226: real time      1.5280
    TRIAL :  cpu time     83.5825: real time     83.9986
    CORREC:  cpu time     83.4629: real time     83.8706
    CHARGE:  cpu time      0.2219: real time      0.2228
    --------------------------------------------
      LOOP:  cpu time    168.8515: real time    169.6845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1098118E-05  (-0.5285689E-06)
 number of electron    1125.0000015 magnetization       3.0000000
 augmentation part      144.4785773 magnetization       2.2106841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.67802722
  -Hartree energ DENC   =    -27399.75046040
  -exchange      EXHF   =      4799.20144764
  -V(xc)+E(xc)   XCENC  =      1949.72250514
  PAW double counting   =    317016.65456852  -316186.09000064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.29002157
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84609836 eV

  energy without entropy =    -2156.84609836  energy(sigma->0) =    -2156.84609836
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0542: real time      0.0546
    SETDIJ:  cpu time      1.5200: real time      1.5255
    TRIAL :  cpu time     83.6147: real time     84.0307
    CORREC:  cpu time     91.1372: real time     91.5884
    EDDIAG:  cpu time     81.5672: real time     81.9972
    CHARGE:  cpu time      0.2199: real time      0.2234
    --------------------------------------------
      LOOP:  cpu time    258.1142: real time    259.4321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5286147E-06  (-0.2777861E-06)
 number of electron    1125.0000015 magnetization       3.0000000
 augmentation part      144.4785814 magnetization       2.2106852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.67802722
  -Hartree energ DENC   =    -27399.75099237
  -exchange      EXHF   =      4799.20150088
  -V(xc)+E(xc)   XCENC  =      1949.72252914
  PAW double counting   =    317016.64899846  -316186.08455218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.28942706
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84609889 eV

  energy without entropy =    -2156.84609889  energy(sigma->0) =    -2156.84609889
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8949


 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  -6.4488       2  -6.3511       3  -6.4307       4  -6.3613       5  -6.4173
       6  -6.3740       7  -6.3765       8  -6.3909       9  -6.4184      10  -6.3609
      11  -6.3900      12  -6.3675      13  -6.4145      14  -6.1834      15  -6.3991
      16  -6.4136      17 -69.3443      18 -69.4033      19 -69.3976      20 -69.3635
      21 -69.3981      22 -69.4041      23 -69.3845      24 -69.4155      25 -69.3854
      26 -69.4155      27 -69.3767      28 -69.3974      29 -69.3867      30 -69.4147
      31 -69.4189      32 -84.0306      33 -84.0504      34 -84.0273      35 -84.0427
      36 -84.0326      37 -84.0120      38 -84.0210      39 -84.0084      40 -84.0105
      41 -84.0284      42 -84.0241      43 -84.0144      44 -83.8708      45 -84.0155
      46 -84.0329      47 -84.0205      48 -83.9892      49 -83.9697      50 -84.0190
      51 -84.0269      52 -84.0258      53 -83.9556      54 -84.0121      55 -84.0204
      56 -84.0226      57 -84.0285      58 -84.0394      59 -84.0146      60 -84.0061
      61 -84.0028      62 -84.0237      63 -84.0144      64 -83.6958      65 -83.6356
      66 -83.6825      67 -83.6976      68 -83.6849      69 -83.6740      70 -83.6909
      71 -83.6727      72 -83.6883      73 -83.6661      74 -83.7174      75 -83.6898
      76 -83.6868      77 -83.6649      78 -83.6772      79 -83.6748      80 -64.7155
      81 -64.7579      82 -64.7576      83 -64.7527      84 -64.6377      85 -64.7607
      86 -64.7692      87 -64.7436      88 -64.7661      89 -64.7644      90 -64.7664
      91 -64.7461      92 -64.7632      93 -64.7518      94 -64.7650      95 -64.7445
      96 -65.5752      97 -65.5392      98 -65.5703      99 -65.5802     100 -65.5705
     101 -65.5606     102 -65.5626     103 -65.5702     104 -65.5793     105 -65.5578
     106 -65.6221     107 -65.5745     108 -65.5691     109 -65.5419     110 -65.5727
     111 -65.5750     112 -64.6385     113 -64.6953     114 -64.6421     115 -64.6423
     116 -64.6596     117 -64.6201     118 -64.6330     119 -64.6533     120 -64.6503
     121 -64.6550     122 -64.6553     123 -64.6614     124 -64.6363     125 -64.6267
     126 -64.6462     127 -64.6392     128 -65.4829     129 -65.4362     130 -65.4581
     131 -65.4608     132 -65.4425     133 -65.4338     134 -65.4551     135 -65.4356
     136 -65.4490     137 -65.4388     138 -65.4818     139 -65.4580     140 -65.4582
     141 -65.4386     142 -65.4200     143 -65.4376     144 -64.7123     145 -64.3757
     146 -64.4229     147 -64.4264     148 -64.4256     149 -64.4079     150 -64.4268
     151 -64.4189     152 -64.4262     153 -64.4082     154 -64.4643     155 -64.4232
     156 -64.4226     157 -64.3934     158 -64.4325     159 -64.4136     160 -65.4530
     161 -65.4715     162 -65.4446     163 -65.4304     164 -65.4455     165 -65.4292
     166 -65.4268     167 -65.4374     168 -65.4581     169 -65.4382     170 -65.4397
     171 -65.4339     172 -65.4059     173 -65.4179     174 -65.4444     175 -65.4416
     176 -64.3996     177 -64.3857     178 -64.6992     179 -64.4048     180 -64.3998
     181 -64.3805     182 -64.4041     183 -64.3913     184 -64.4624     185 -64.3733
     186 -64.3975     187 -64.3934     188 -64.3997     189 -64.3821     190 -64.3967
     191 -64.3848     192 -65.5397     193 -65.5353     194 -65.5218     195 -65.5301
     196 -65.5223     197 -65.5140     198 -65.5262     199 -65.5139     200 -65.5289
     201 -65.5676     202 -65.5256     203 -65.5170     204 -65.5231     205 -65.4519
     206 -65.5206     207 -65.5305     208 -41.6639



 E-fermi :  -0.8818     XC(G=0):  -6.7121     alpha+bet : -9.1957

 Fermi energy:        -1.5382157535

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7907      1.00000
      2     -23.7650      1.00000
      3     -23.7529      1.00000
      4     -23.7501      1.00000
      5     -23.6394      1.00000
      6     -23.6280      1.00000
      7     -23.6145      1.00000
      8     -23.6120      1.00000
      9     -23.3734      1.00000
     10     -23.3420      1.00000
     11     -23.3361      1.00000
     12     -23.3162      1.00000
     13     -23.3058      1.00000
     14     -23.2870      1.00000
     15     -23.2708      1.00000
     16     -23.2527      1.00000
     17     -23.0713      1.00000
     18     -23.0445      1.00000
     19     -23.0335      1.00000
     20     -23.0207      1.00000
     21     -23.0181      1.00000
     22     -23.0112      1.00000
     23     -22.9988      1.00000
     24     -22.9949      1.00000
     25     -22.9930      1.00000
     26     -22.9804      1.00000
     27     -22.9621      1.00000
     28     -22.9579      1.00000
     29     -22.6271      1.00000
     30     -22.5916      1.00000
     31     -22.5769      1.00000
     32     -22.5532      1.00000
     33     -22.4576      1.00000
     34     -22.3881      1.00000
     35     -22.3723      1.00000
     36     -22.3576      1.00000
     37     -22.3516      1.00000
     38     -22.3297      1.00000
     39     -22.3178      1.00000
     40     -22.3116      1.00000
     41     -22.2999      1.00000
     42     -22.2988      1.00000
     43     -22.2780      1.00000
     44     -22.2682      1.00000
     45     -21.8526      1.00000
     46     -21.8517      1.00000
     47     -21.8322      1.00000
     48     -21.8265      1.00000
     49     -21.8253      1.00000
     50     -21.8247      1.00000
     51     -21.8233      1.00000
     52     -21.8173      1.00000
     53     -21.8141      1.00000
     54     -21.8134      1.00000
     55     -21.8121      1.00000
     56     -21.8103      1.00000
     57     -21.8022      1.00000
     58     -21.8018      1.00000
     59     -21.8008      1.00000
     60     -21.7978      1.00000
     61     -21.7962      1.00000
     62     -21.7924      1.00000
     63     -21.7824      1.00000
     64     -21.7795      1.00000
     65     -21.7392      1.00000
     66     -21.5480      1.00000
     67     -21.5049      1.00000
     68     -21.4898      1.00000
     69     -21.4874      1.00000
     70     -21.4684      1.00000
     71     -21.4152      1.00000
     72     -21.4032      1.00000
     73     -21.3928      1.00000
     74     -21.3731      1.00000
     75     -21.3719      1.00000
     76     -21.3606      1.00000
     77     -21.3564      1.00000
     78     -21.3542      1.00000
     79     -21.3471      1.00000
     80     -21.2653      1.00000
     81     -21.2351      1.00000
     82     -21.1779      1.00000
     83     -21.1391      1.00000
     84     -21.1201      1.00000
     85     -21.1012      1.00000
     86     -21.0963      1.00000
     87     -21.0804      1.00000
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    682      10.4492      0.00000
    683      10.4568      0.00000
    684      10.4992      0.00000
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    686      10.5693      0.00000
    687      10.5721      0.00000
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    689      10.6244      0.00000
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    691      10.6551      0.00000
    692      10.6656      0.00000
    693      10.6827      0.00000
    694      10.6836      0.00000
    695      10.6928      0.00000
    696      10.7368      0.00000
    697      10.7559      0.00000
    698      10.7724      0.00000
    699      10.8529      0.00000
    700      10.8773      0.00000
    701      10.8934      0.00000
    702      10.8959      0.00000
    703      10.9086      0.00000
    704      10.9413      0.00000
    705      10.9575      0.00000
    706      10.9660      0.00000
    707      10.9767      0.00000
    708      11.0008      0.00000
    709      11.0155      0.00000
    710      11.0446      0.00000
    711      11.0875      0.00000
    712      11.1109      0.00000
    713      11.1264      0.00000
    714      11.1311      0.00000
    715      11.1476      0.00000
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    717      11.1959      0.00000
    718      11.2186      0.00000
    719      11.2290      0.00000
    720      11.2338      0.00000
    721      11.2509      0.00000
    722      11.2845      0.00000
    723      11.3243      0.00000
    724      11.3409      0.00000
    725      11.3745      0.00000
    726      11.3880      0.00000
    727      11.3989      0.00000
    728      11.4040      0.00000
    729      11.4108      0.00000
    730      11.4350      0.00000
    731      11.4750      0.00000
    732      11.4838      0.00000
    733      11.4976      0.00000
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    735      11.5338      0.00000
    736      11.5553      0.00000
    737      11.5704      0.00000
    738      11.5775      0.00000
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    765      11.9473      0.00000
    766      11.9721      0.00000
    767      11.9944      0.00000
    768      12.0090      0.00000
 Fermi energy:        -0.8817562196

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7899      1.00000
      2     -23.7641      1.00000
      3     -23.7517      1.00000
      4     -23.7495      1.00000
      5     -23.6393      1.00000
      6     -23.6268      1.00000
      7     -23.6144      1.00000
      8     -23.6101      1.00000
      9     -23.3719      1.00000
     10     -23.3410      1.00000
     11     -23.3348      1.00000
     12     -23.3155      1.00000
     13     -23.3044      1.00000
     14     -23.2855      1.00000
     15     -23.2697      1.00000
     16     -23.2518      1.00000
     17     -23.0694      1.00000
     18     -23.0440      1.00000
     19     -23.0314      1.00000
     20     -23.0204      1.00000
     21     -23.0174      1.00000
     22     -23.0110      1.00000
     23     -22.9981      1.00000
     24     -22.9937      1.00000
     25     -22.9925      1.00000
     26     -22.9784      1.00000
     27     -22.9618      1.00000
     28     -22.9550      1.00000
     29     -22.6249      1.00000
     30     -22.5906      1.00000
     31     -22.5747      1.00000
     32     -22.5528      1.00000
     33     -22.4561      1.00000
     34     -22.3871      1.00000
     35     -22.3708      1.00000
     36     -22.3571      1.00000
     37     -22.3498      1.00000
     38     -22.3286      1.00000
     39     -22.3164      1.00000
     40     -22.3104      1.00000
     41     -22.2988      1.00000
     42     -22.2981      1.00000
     43     -22.2767      1.00000
     44     -22.2666      1.00000
     45     -21.8529      1.00000
     46     -21.8513      1.00000
     47     -21.8334      1.00000
     48     -21.8264      1.00000
     49     -21.8253      1.00000
     50     -21.8244      1.00000
     51     -21.8226      1.00000
     52     -21.8173      1.00000
     53     -21.8140      1.00000
     54     -21.8133      1.00000
     55     -21.8120      1.00000
     56     -21.8102      1.00000
     57     -21.8021      1.00000
     58     -21.8017      1.00000
     59     -21.8006      1.00000
     60     -21.7977      1.00000
     61     -21.7961      1.00000
     62     -21.7912      1.00000
     63     -21.7813      1.00000
     64     -21.7792      1.00000
     65     -21.7364      1.00000
     66     -21.5461      1.00000
     67     -21.5039      1.00000
     68     -21.4885      1.00000
     69     -21.4854      1.00000
     70     -21.4671      1.00000
     71     -21.4145      1.00000
     72     -21.4026      1.00000
     73     -21.3921      1.00000
     74     -21.3728      1.00000
     75     -21.3713      1.00000
     76     -21.3605      1.00000
     77     -21.3563      1.00000
     78     -21.3538      1.00000
     79     -21.3470      1.00000
     80     -21.2589      1.00000
     81     -21.2213      1.00000
     82     -21.1537      1.00000
     83     -21.1361      1.00000
     84     -21.1176      1.00000
     85     -21.0937      1.00000
     86     -21.0831      1.00000
     87     -21.0711      1.00000
     88     -21.0547      1.00000
     89     -21.0510      1.00000
     90     -21.0367      1.00000
     91     -21.0148      1.00000
     92     -21.0074      1.00000
     93     -21.0015      1.00000
     94     -20.9941      1.00000
     95     -20.9861      1.00000
     96     -20.9827      1.00000
     97     -20.9802      1.00000
     98     -20.9664      1.00000
     99     -20.9597      1.00000
    100     -20.9505      1.00000
    101     -20.9491      1.00000
    102     -20.9423      1.00000
    103     -20.9382      1.00000
    104     -20.9311      1.00000
    105     -20.9270      1.00000
    106     -20.9226      1.00000
    107     -20.9129      1.00000
    108     -20.8974      1.00000
    109     -20.8894      1.00000
    110     -20.8845      1.00000
    111     -20.8796      1.00000
    112     -20.7475      1.00000
    113     -20.7399      1.00000
    114     -20.7343      1.00000
    115     -20.7278      1.00000
    116     -20.7199      1.00000
    117     -20.7152      1.00000
    118     -20.7140      1.00000
    119     -20.7104      1.00000
    120     -20.6800      1.00000
    121     -20.5800      1.00000
    122     -20.5549      1.00000
    123     -20.5515      1.00000
    124     -20.5509      1.00000
    125     -20.5492      1.00000
    126     -20.5440      1.00000
    127     -20.5389      1.00000
    128     -20.5353      1.00000
    129     -13.7366      1.00000
    130     -13.7138      1.00000
    131     -13.7127      1.00000
    132     -13.7092      1.00000
    133     -13.7053      1.00000
    134     -13.7028      1.00000
    135     -13.6990      1.00000
    136     -13.6925      1.00000
    137     -13.6895      1.00000
    138     -13.6871      1.00000
    139     -13.6819      1.00000
    140     -13.6815      1.00000
    141     -13.6803      1.00000
    142     -13.6786      1.00000
    143     -13.6761      1.00000
    144     -13.6689      1.00000
    145     -13.6672      1.00000
    146     -13.6664      1.00000
    147     -13.6636      1.00000
    148     -13.6619      1.00000
    149     -13.6581      1.00000
    150     -13.6557      1.00000
    151     -13.6547      1.00000
    152     -13.6506      1.00000
    153     -13.6500      1.00000
    154     -13.6459      1.00000
    155     -13.6417      1.00000
    156     -13.6390      1.00000
    157     -13.6363      1.00000
    158     -13.6357      1.00000
    159     -13.6343      1.00000
    160     -13.6325      1.00000
    161     -13.6294      1.00000
    162     -13.6291      1.00000
    163     -13.6250      1.00000
    164     -13.6198      1.00000
    165     -13.6167      1.00000
    166     -13.6085      1.00000
    167     -13.6072      1.00000
    168     -13.5948      1.00000
    169     -13.5906      1.00000
    170     -13.5868      1.00000
    171     -13.5819      1.00000
    172     -13.5775      1.00000
    173     -13.5727      1.00000
    174     -13.4838      1.00000
    175     -13.4603      1.00000
    176     -13.4134      1.00000
    177     -11.7964      1.00000
    178     -11.6812      1.00000
    179     -11.6137      1.00000
    180     -11.5763      1.00000
    181     -11.1962      1.00000
    182     -11.1904      1.00000
    183     -11.0671      1.00000
    184     -11.0638      1.00000
    185     -11.0194      1.00000
    186     -10.9423      1.00000
    187     -10.9359      1.00000
    188     -10.8958      1.00000
    189     -10.8902      1.00000
    190     -10.8283      1.00000
    191     -10.7906      1.00000
    192     -10.7302      1.00000
    193     -10.3889      1.00000
    194     -10.3589      1.00000
    195     -10.3122      1.00000
    196     -10.2936      1.00000
    197     -10.2610      1.00000
    198     -10.2225      1.00000
    199     -10.1780      1.00000
    200     -10.1457      1.00000
    201     -10.0650      1.00000
    202     -10.0431      1.00000
    203     -10.0130      1.00000
    204     -10.0082      1.00000
    205      -9.4598      1.00000
    206      -9.2744      1.00000
    207      -9.1465      1.00000
    208      -9.1392      1.00000
    209      -9.1197      1.00000
    210      -9.0899      1.00000
    211      -9.0824      1.00000
    212      -9.0809      1.00000
    213      -9.0698      1.00000
    214      -9.0206      1.00000
    215      -9.0025      1.00000
    216      -8.8882      1.00000
    217      -8.8484      1.00000
    218      -8.7021      1.00000
    219      -8.6524      1.00000
    220      -8.6235      1.00000
    221      -8.4792      1.00000
    222      -8.4067      1.00000
    223      -8.3070      1.00000
    224      -8.2608      1.00000
    225      -8.2326      1.00000
    226      -8.2223      1.00000
    227      -8.2144      1.00000
    228      -8.2020      1.00000
    229      -8.1932      1.00000
    230      -8.1826      1.00000
    231      -8.1792      1.00000
    232      -8.1511      1.00000
    233      -8.1033      1.00000
    234      -8.0901      1.00000
    235      -8.0819      1.00000
    236      -8.0684      1.00000
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    238      -8.0172      1.00000
    239      -7.9979      1.00000
    240      -7.9641      1.00000
    241      -7.9532      1.00000
    242      -7.9509      1.00000
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    244      -7.8380      1.00000
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    255      -7.5936      1.00000
    256      -7.2060      1.00000
    257      -7.0430      1.00000
    258      -7.0323      1.00000
    259      -7.0225      1.00000
    260      -7.0120      1.00000
    261      -7.0021      1.00000
    262      -6.9930      1.00000
    263      -6.9871      1.00000
    264      -6.9722      1.00000
    265      -6.9692      1.00000
    266      -6.9512      1.00000
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    268      -6.8816      1.00000
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    498      -2.9972      1.00000
    499      -2.9897      1.00000
    500      -2.9714      1.00000
    501      -2.9618      1.00000
    502      -2.9308      1.00000
    503      -2.9253      1.00000
    504      -2.9202      1.00000
    505      -2.9136      1.00000
    506      -2.9105      1.00000
    507      -2.9059      1.00000
    508      -2.8946      1.00000
    509      -2.8939      1.00000
    510      -2.8812      1.00000
    511      -2.8589      1.00000
    512      -2.8272      1.00000
    513      -2.7890      1.00000
    514      -2.7771      1.00000
    515      -2.7739      1.00000
    516      -2.7609      1.00000
    517      -2.7439      1.00000
    518      -2.7339      1.00000
    519      -2.7275      1.00000
    520      -2.7166      1.00000
    521      -2.7032      1.00000
    522      -2.6900      1.00000
    523      -2.6779      1.00000
    524      -2.6676      1.00000
    525      -2.6605      1.00000
    526      -2.6528      1.00000
    527      -2.6393      1.00000
    528      -2.6312      1.00000
    529      -2.6289      1.00000
    530      -2.6143      1.00000
    531      -2.5966      1.00000
    532      -2.5806      1.00000
    533      -2.5668      1.00000
    534      -2.5580      1.00000
    535      -2.5336      1.00000
    536      -2.5190      1.00000
    537      -2.4672      1.00000
    538      -2.4445      1.00000
    539      -2.4186      1.00000
    540      -2.4037      1.00000
    541      -2.3565      1.00000
    542      -2.3422      1.00000
    543      -2.3151      1.00000
    544      -2.2996      1.00000
    545      -2.2741      1.00000
    546      -2.2201      1.00000
    547      -2.1927      1.00000
    548      -2.1792      1.00000
    549      -2.1583      1.00000
    550      -2.1213      1.00000
    551      -2.1197      1.00000
    552      -2.1115      1.00000
    553      -2.1091      1.00000
    554      -2.0992      1.00000
    555      -2.0911      1.00000
    556      -2.0641      1.00000
    557      -2.0537      1.00000
    558      -2.0227      1.00000
    559      -2.0097      1.00000
    560      -1.9849      1.00000
    561      -1.1244      1.00000
    562       4.4166      0.00000
    563       4.9297      0.00000
    564       5.0213      0.00000
    565       5.2394      0.00000
    566       5.5099      0.00000
    567       6.7368      0.00000
    568       6.7812      0.00000
    569       6.7878      0.00000
    570       6.8196      0.00000
    571       6.8393      0.00000
    572       6.9321      0.00000
    573       7.0178      0.00000
    574       7.0288      0.00000
    575       7.1017      0.00000
    576       7.1398      0.00000
    577       7.1720      0.00000
    578       7.2311      0.00000
    579       7.5201      0.00000
    580       7.8747      0.00000
    581       8.0079      0.00000
    582       8.0241      0.00000
    583       8.0452      0.00000
    584       8.0497      0.00000
    585       8.0707      0.00000
    586       8.1119      0.00000
    587       8.1734      0.00000
    588       8.2033      0.00000
    589       8.2526      0.00000
    590       8.2722      0.00000
    591       8.3124      0.00000
    592       8.4024      0.00000
    593       8.4712      0.00000
    594       8.4758      0.00000
    595       8.5160      0.00000
    596       8.5943      0.00000
    597       8.6867      0.00000
    598       8.7045      0.00000
    599       8.7262      0.00000
    600       8.7683      0.00000
    601       8.7770      0.00000
    602       8.8047      0.00000
    603       8.8625      0.00000
    604       8.8747      0.00000
    605       8.8927      0.00000
    606       8.9100      0.00000
    607       8.9127      0.00000
    608       8.9255      0.00000
    609       8.9600      0.00000
    610       8.9840      0.00000
    611       9.0191      0.00000
    612       9.0286      0.00000
    613       9.0337      0.00000
    614       9.0529      0.00000
    615       9.0676      0.00000
    616       9.0764      0.00000
    617       9.1021      0.00000
    618       9.1298      0.00000
    619       9.1510      0.00000
    620       9.1545      0.00000
    621       9.2242      0.00000
    622       9.2386      0.00000
    623       9.2480      0.00000
    624       9.2701      0.00000
    625       9.2831      0.00000
    626       9.3276      0.00000
    627       9.3538      0.00000
    628       9.3682      0.00000
    629       9.3755      0.00000
    630       9.4001      0.00000
    631       9.4118      0.00000
    632       9.4274      0.00000
    633       9.4349      0.00000
    634       9.4561      0.00000
    635       9.4788      0.00000
    636       9.5044      0.00000
    637       9.5291      0.00000
    638       9.5319      0.00000
    639       9.5631      0.00000
    640       9.5798      0.00000
    641       9.6051      0.00000
    642       9.6082      0.00000
    643       9.6308      0.00000
    644       9.6435      0.00000
    645       9.6739      0.00000
    646       9.7615      0.00000
    647       9.7828      0.00000
    648       9.7930      0.00000
    649       9.8324      0.00000
    650       9.8573      0.00000
    651       9.8757      0.00000
    652       9.9024      0.00000
    653       9.9098      0.00000
    654       9.9187      0.00000
    655       9.9653      0.00000
    656       9.9866      0.00000
    657       9.9983      0.00000
    658      10.0099      0.00000
    659      10.0392      0.00000
    660      10.0563      0.00000
    661      10.0635      0.00000
    662      10.0739      0.00000
    663      10.0906      0.00000
    664      10.1108      0.00000
    665      10.1309      0.00000
    666      10.1586      0.00000
    667      10.1683      0.00000
    668      10.1857      0.00000
    669      10.1974      0.00000
    670      10.2245      0.00000
    671      10.2284      0.00000
    672      10.2462      0.00000
    673      10.2659      0.00000
    674      10.2709      0.00000
    675      10.2895      0.00000
    676      10.3290      0.00000
    677      10.3512      0.00000
    678      10.3624      0.00000
    679      10.3914      0.00000
    680      10.3998      0.00000
    681      10.4396      0.00000
    682      10.4527      0.00000
    683      10.4631      0.00000
    684      10.5080      0.00000
    685      10.5260      0.00000
    686      10.5716      0.00000
    687      10.5780      0.00000
    688      10.5831      0.00000
    689      10.6318      0.00000
    690      10.6391      0.00000
    691      10.6604      0.00000
    692      10.6678      0.00000
    693      10.6871      0.00000
    694      10.6912      0.00000
    695      10.7007      0.00000
    696      10.7462      0.00000
    697      10.7611      0.00000
    698      10.7808      0.00000
    699      10.8577      0.00000
    700      10.8813      0.00000
    701      10.8977      0.00000
    702      10.9009      0.00000
    703      10.9156      0.00000
    704      10.9457      0.00000
    705      10.9617      0.00000
    706      10.9684      0.00000
    707      10.9799      0.00000
    708      11.0040      0.00000
    709      11.0306      0.00000
    710      11.0473      0.00000
    711      11.0894      0.00000
    712      11.1143      0.00000
    713      11.1316      0.00000
    714      11.1365      0.00000
    715      11.1510      0.00000
    716      11.1671      0.00000
    717      11.2005      0.00000
    718      11.2225      0.00000
    719      11.2334      0.00000
    720      11.2378      0.00000
    721      11.2555      0.00000
    722      11.2855      0.00000
    723      11.3284      0.00000
    724      11.3499      0.00000
    725      11.3753      0.00000
    726      11.3919      0.00000
    727      11.4023      0.00000
    728      11.4120      0.00000
    729      11.4156      0.00000
    730      11.4475      0.00000
    731      11.4763      0.00000
    732      11.4857      0.00000
    733      11.4996      0.00000
    734      11.5030      0.00000
    735      11.5353      0.00000
    736      11.5597      0.00000
    737      11.5766      0.00000
    738      11.5806      0.00000
    739      11.5996      0.00000
    740      11.6116      0.00000
    741      11.6231      0.00000
    742      11.6395      0.00000
    743      11.6608      0.00000
    744      11.6695      0.00000
    745      11.6870      0.00000
    746      11.6935      0.00000
    747      11.6980      0.00000
    748      11.7040      0.00000
    749      11.7315      0.00000
    750      11.7398      0.00000
    751      11.7447      0.00000
    752      11.7566      0.00000
    753      11.7923      0.00000
    754      11.8085      0.00000
    755      11.8221      0.00000
    756      11.8308      0.00000
    757      11.8482      0.00000
    758      11.8575      0.00000
    759      11.8813      0.00000
    760      11.8887      0.00000
    761      11.9117      0.00000
    762      11.9268      0.00000
    763      11.9297      0.00000
    764      11.9454      0.00000
    765      11.9493      0.00000
    766      11.9768      0.00000
    767      11.9939      0.00000
    768      12.0161      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
-14.252  -0.001  -0.016 -13.505  -0.001  -0.015   0.000   0.001
 -0.001 -14.269  -0.004  -0.001 -13.521  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.276  -0.015  -0.004 -13.527   0.001   0.001
-13.505  -0.001  -0.015 -12.794  -0.001  -0.013   0.000   0.001
 -0.001 -13.521  -0.004  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.015  -0.004 -13.527  -0.013  -0.003 -12.814   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.252  -0.001  -0.016 -13.505  -0.001  -0.015   0.000   0.001
 -0.001 -14.269  -0.004  -0.001 -13.521  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.276  -0.015  -0.004 -13.527   0.001   0.001
-13.505  -0.001  -0.015 -12.794  -0.001  -0.013   0.000   0.001
 -0.001 -13.521  -0.004  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.015  -0.004 -13.527  -0.013  -0.003 -12.814   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.884   0.051  -0.155  -0.837  -0.054   0.140   0.017   0.004   0.009   0.000   0.016  -0.005  -0.009
  0.051   2.756  -0.025  -0.054  -0.726   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.155  -0.025   2.625   0.140   0.021  -0.601   0.025   0.004  -0.009  -0.005  -0.010  -0.027   0.009
 -0.837  -0.054   0.140   0.794   0.057  -0.123  -0.027   0.001  -0.007  -0.002  -0.015   0.004   0.007
 -0.054  -0.726   0.021   0.057   0.701  -0.017   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.140   0.021  -0.601  -0.123  -0.017   0.583  -0.037   0.001   0.008   0.004   0.008   0.022  -0.007
  0.017  -0.052   0.025  -0.027   0.077  -0.037   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.009  -0.005  -0.009  -0.007   0.005   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.007   0.010  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.013
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.011
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.963   0.031   6.021
   15        0.024   5.957   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.476   0.000   0.884
   19        0.408   0.475   0.000   0.883
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.884
   22        0.408   0.476   0.000   0.884
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.477   0.000   0.886
   27        0.409   0.478   0.000   0.887
   28        0.408   0.476   0.000   0.884
   29        0.408   0.476   0.000   0.884
   30        0.408   0.475   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.045   0.000   1.715
   33        0.668   1.042   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.668   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.715
   38        0.669   1.044   0.000   1.713
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.720
   41        0.669   1.044   0.000   1.713
   42        0.669   1.044   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.714
   46        0.669   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.044   0.000   1.715
   51        0.670   1.042   0.000   1.712
   52        0.671   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.670   1.044   0.000   1.714
   55        0.671   1.045   0.000   1.715
   56        0.671   1.046   0.000   1.717
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.713
   59        0.671   1.046   0.000   1.717
   60        0.671   1.044   0.000   1.715
   61        0.670   1.044   0.000   1.714
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.716
   64        0.675   1.049   0.000   1.724
   65        0.673   1.046   0.000   1.719
   66        0.672   1.043   0.000   1.715
   67        0.671   1.041   0.000   1.712
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.713
   70        0.671   1.041   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.043   0.000   1.715
   74        0.674   1.048   0.000   1.722
   75        0.672   1.043   0.000   1.714
   76        0.672   1.042   0.000   1.714
   77        0.672   1.042   0.000   1.714
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.250
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.699   0.000   5.250
   87        1.551   3.699   0.000   5.250
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.701   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.550   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.291
   97        1.552   3.737   0.000   5.290
   98        1.551   3.734   0.000   5.285
   99        1.550   3.732   0.000   5.283
  100        1.551   3.733   0.000   5.284
  101        1.551   3.733   0.000   5.284
  102        1.551   3.733   0.000   5.284
  103        1.551   3.734   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.732   0.000   5.283
  107        1.551   3.736   0.000   5.287
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.284
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.284
  112        1.552   3.710   0.000   5.262
  113        1.556   3.647   0.000   5.203
  114        1.551   3.706   0.000   5.257
  115        1.552   3.706   0.000   5.258
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.258
  120        1.552   3.707   0.000   5.259
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.705   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.705   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.754   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.305
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.753   0.000   5.302
  140        1.550   3.752   0.000   5.302
  141        1.550   3.753   0.000   5.303
  142        1.551   3.756   0.000   5.306
  143        1.550   3.755   0.000   5.305
  144        1.558   3.634   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.243
  148        1.553   3.691   0.000   5.244
  149        1.553   3.691   0.000   5.244
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.244
  153        1.553   3.691   0.000   5.244
  154        1.553   3.691   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.691   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.734   0.000   5.288
  162        1.555   3.732   0.000   5.287
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.288
  165        1.555   3.734   0.000   5.289
  166        1.555   3.733   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.287
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.288
  174        1.555   3.733   0.000   5.288
  175        1.555   3.734   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.253
  178        1.557   3.639   0.000   5.197
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.252
  182        1.554   3.697   0.000   5.251
  183        1.554   3.699   0.000   5.252
  184        1.554   3.698   0.000   5.252
  185        1.554   3.701   0.000   5.255
  186        1.554   3.699   0.000   5.252
  187        1.554   3.700   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.697   0.000   5.250
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.553   3.738   0.000   5.292
  195        1.554   3.741   0.000   5.295
  196        1.553   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.742   0.000   5.296
  200        1.554   3.742   0.000   5.296
  201        1.553   3.744   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.741   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.740   0.000   5.294
  207        1.554   3.741   0.000   5.294
  208        0.454   0.688   5.978   7.120
--------------------------------------------------
tot        237.893 629.210   6.420 873.524



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.058   0.000   0.064
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.038
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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   0.000   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        0.004   0.011   0.000   0.015
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.047   2.645   2.701
--------------------------------------------------
tot          0.038   0.197   2.645   2.881

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    151.9132: real time    152.6134
    FORNL :  cpu time      0.7986: real time      0.8019
    STRESS:  cpu time      2.0323: real time      2.0416
    FORCOR:  cpu time      0.0327: real time      0.0328
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14300.97026-13301.79022-14469.57973   373.26442  -301.32082   959.05814
  Hartree  8853.46327  9797.10212  8749.18636   241.42780  -199.90914   752.39346
  E(xc)   -3237.55359 -3233.97030 -3237.01356    -1.07401     0.16834     0.08362
  Local  -10613.39907-12530.82970-10325.28141  -616.87040   503.27060 -1708.22021
  n-local  -222.38819  -279.48626  -247.56798    13.58642    -0.37553    -1.67488
  augment   747.45369   752.24839   751.01437    -2.16097     0.28751    -0.57538
  Kinetic 19503.53142 19513.32300 19522.64901    -1.56667    13.43155    -1.69675
  Fock    -3108.60566 -3102.91474 -3108.37170    -1.12750    -1.16455     0.36693
  -------------------------------------------------------------------------------------
  Total     -78.56191   -86.41124   -65.05816     5.47909    14.38797    -0.26509
  in kB     -41.53103   -45.68050   -34.39239     2.89647     7.60607    -0.14014
  external pressure =      -40.53 kB  Pullay stress =        0.00 kB


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.401E+01 -.226E+02 0.347E+02   -.427E+01 0.224E+02 -.342E+02   0.213E+00 0.162E+00 -.403E+00
   -.124E+01 -.133E+02 0.241E+02   0.928E+00 0.129E+02 -.237E+02   0.246E+00 0.313E+00 -.340E+00
   -.636E+01 0.144E+02 0.419E+02   0.621E+01 -.148E+02 -.412E+02   0.114E+00 0.287E+00 -.502E+00
   0.108E+01 -.115E+02 0.364E+02   -.135E+01 0.111E+02 -.358E+02   0.210E+00 0.300E+00 -.455E+00
   0.156E+01 -.120E+02 0.361E+02   -.183E+01 0.116E+02 -.355E+02   0.210E+00 0.250E+00 -.440E+00
   0.390E+01 -.708E+01 0.299E+02   -.418E+01 0.677E+01 -.294E+02   0.213E+00 0.242E+00 -.431E+00
   0.523E+01 -.556E+01 0.351E+02   -.555E+01 0.522E+01 -.345E+02   0.255E+00 0.264E+00 -.432E+00
   0.345E+01 -.900E+01 0.340E+02   -.376E+01 0.869E+01 -.335E+02   0.239E+00 0.244E+00 -.435E+00
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   -.252E+00 0.777E+02 0.898E+02   -.811E-01 -.913E+02 -.109E+03   0.257E+00 0.111E+02 0.155E+02
   0.239E+00 0.738E+02 0.902E+02   -.108E+01 -.874E+02 -.109E+03   0.675E+00 0.110E+02 0.154E+02
   -.385E+01 0.675E+02 0.775E+02   0.334E+01 -.810E+02 -.964E+02   0.402E+00 0.110E+02 0.154E+02
   -.257E+00 0.780E+02 0.915E+02   -.315E+00 -.914E+02 -.111E+03   0.468E+00 0.109E+02 0.154E+02
   0.103E+01 0.754E+02 0.891E+02   -.173E+01 -.886E+02 -.108E+03   0.559E+00 0.107E+02 0.156E+02
   0.907E+01 0.754E+01 -.153E+03   -.138E+02 -.837E+01 0.178E+03   0.387E+01 0.674E+00 -.199E+02
   0.177E+02 -.182E+01 -.157E+03   -.228E+02 0.161E+01 0.180E+03   0.409E+01 0.158E+00 -.188E+02
   0.643E+01 0.159E+02 -.149E+03   -.117E+02 -.166E+02 0.174E+03   0.427E+01 0.554E+00 -.202E+02
   0.854E+01 0.143E+02 -.153E+03   -.136E+02 -.150E+02 0.177E+03   0.409E+01 0.527E+00 -.195E+02
   0.958E+01 0.988E+01 -.153E+03   -.143E+02 -.106E+02 0.178E+03   0.385E+01 0.583E+00 -.198E+02
   0.682E+01 0.837E+01 -.153E+03   -.108E+02 -.917E+01 0.178E+03   0.319E+01 0.651E+00 -.198E+02
   0.127E+02 0.117E+02 -.150E+03   -.175E+02 -.123E+02 0.174E+03   0.384E+01 0.545E+00 -.198E+02
   0.125E+02 0.127E+02 -.152E+03   -.175E+02 -.135E+02 0.176E+03   0.407E+01 0.656E+00 -.199E+02
   -.126E+00 -.187E+02 0.154E+03   0.501E+01 0.195E+02 -.179E+03   -.397E+01 -.656E+00 0.197E+02
   -.696E+01 -.106E+02 0.149E+03   0.116E+02 0.115E+02 -.174E+03   -.375E+01 -.759E+00 0.199E+02
   -.112E+02 -.539E+01 0.154E+03   0.164E+02 0.612E+01 -.178E+03   -.415E+01 -.589E+00 0.198E+02
   -.969E+01 -.976E+01 0.155E+03   0.145E+02 0.104E+02 -.180E+03   -.394E+01 -.515E+00 0.201E+02
   -.271E+02 -.208E+02 0.159E+03   0.319E+02 0.215E+02 -.184E+03   -.384E+01 -.571E+00 0.201E+02
   -.901E+01 -.102E+02 0.150E+03   0.135E+02 0.110E+02 -.175E+03   -.367E+01 -.656E+00 0.198E+02
   -.101E+02 -.889E+01 0.153E+03   0.149E+02 0.969E+01 -.178E+03   -.393E+01 -.641E+00 0.197E+02
   -.115E+02 -.104E+02 0.152E+03   0.165E+02 0.111E+02 -.177E+03   -.407E+01 -.525E+00 0.198E+02
   -.111E+03 0.431E+02 -.390E+01   0.131E+03 -.495E+02 0.727E+01   -.163E+02 0.527E+01 -.271E+01
   -.112E+03 0.425E+02 -.733E+01   0.132E+03 -.488E+02 0.108E+02   -.162E+02 0.516E+01 -.279E+01
   -.657E+02 0.126E+03 0.481E+02   0.867E+02 -.132E+03 -.450E+02   -.171E+02 0.446E+01 -.257E+01
   -.114E+03 0.465E+02 -.450E+01   0.134E+03 -.532E+02 0.799E+01   -.162E+02 0.548E+01 -.281E+01
   -.113E+03 0.438E+02 -.237E+01   0.133E+03 -.501E+02 0.556E+01   -.163E+02 0.515E+01 -.258E+01
   -.112E+03 0.454E+02 -.691E+01   0.132E+03 -.519E+02 0.103E+02   -.163E+02 0.531E+01 -.277E+01
   -.114E+03 0.484E+02 -.212E+01   0.134E+03 -.551E+02 0.539E+01   -.166E+02 0.542E+01 -.263E+01
   -.111E+03 0.451E+02 -.469E+01   0.131E+03 -.516E+02 0.804E+01   -.163E+02 0.533E+01 -.270E+01
   0.120E+03 -.501E+02 0.171E+02   -.141E+03 0.560E+02 -.196E+02   0.165E+02 -.481E+01 0.202E+01
   0.114E+03 -.384E+02 0.275E+01   -.134E+03 0.446E+02 -.586E+01   0.164E+02 -.504E+01 0.251E+01
   0.112E+03 -.434E+02 0.401E+01   -.132E+03 0.498E+02 -.727E+01   0.163E+02 -.528E+01 0.262E+01
   0.111E+03 -.462E+02 0.421E+01   -.131E+03 0.526E+02 -.763E+01   0.163E+02 -.522E+01 0.276E+01
   0.110E+03 -.466E+02 0.707E+01   -.130E+03 0.530E+02 -.105E+02   0.163E+02 -.522E+01 0.281E+01
   0.109E+03 -.421E+02 0.359E+00   -.129E+03 0.489E+02 -.418E+01   0.161E+02 -.550E+01 0.309E+01
   0.112E+03 -.439E+02 0.353E+01   -.132E+03 0.502E+02 -.672E+01   0.163E+02 -.517E+01 0.258E+01
   0.112E+03 -.496E+02 0.403E+01   -.132E+03 0.560E+02 -.765E+01   0.162E+02 -.524E+01 0.294E+01
   -.714E+02 -.579E+02 0.772E+02   0.852E+02 0.645E+02 -.907E+02   -.112E+02 -.535E+01 0.109E+02
   -.752E+02 -.495E+02 0.745E+02   0.889E+02 0.558E+02 -.880E+02   -.111E+02 -.511E+01 0.109E+02
   -.756E+02 -.357E+02 0.771E+02   0.895E+02 0.426E+02 -.906E+02   -.113E+02 -.558E+01 0.109E+02
   -.783E+02 -.464E+02 0.837E+02   0.922E+02 0.523E+02 -.976E+02   -.113E+02 -.479E+01 0.112E+02
   -.778E+02 -.553E+02 0.762E+02   0.911E+02 0.619E+02 -.894E+02   -.108E+02 -.532E+01 0.107E+02
   -.757E+02 -.469E+02 0.766E+02   0.893E+02 0.533E+02 -.902E+02   -.111E+02 -.518E+01 0.111E+02
   -.738E+02 -.459E+02 0.765E+02   0.873E+02 0.525E+02 -.898E+02   -.110E+02 -.537E+01 0.107E+02
   -.744E+02 -.493E+02 0.784E+02   0.880E+02 0.560E+02 -.917E+02   -.110E+02 -.544E+01 0.108E+02
   0.782E+02 0.455E+02 -.768E+02   -.920E+02 -.518E+02 0.903E+02   0.112E+02 0.506E+01 -.109E+02
   0.858E+02 0.468E+02 -.752E+02   -.985E+02 -.534E+02 0.870E+02   0.103E+02 0.540E+01 -.961E+01
   0.749E+02 0.522E+02 -.772E+02   -.886E+02 -.586E+02 0.906E+02   0.111E+02 0.520E+01 -.109E+02
   0.750E+02 0.514E+02 -.770E+02   -.887E+02 -.581E+02 0.905E+02   0.111E+02 0.548E+01 -.110E+02
   0.749E+02 0.465E+02 -.779E+02   -.885E+02 -.531E+02 0.913E+02   0.111E+02 0.529E+01 -.109E+02
   0.602E+02 0.468E+02 -.819E+02   -.742E+02 -.533E+02 0.950E+02   0.115E+02 0.526E+01 -.106E+02
   0.763E+02 0.501E+02 -.778E+02   -.900E+02 -.565E+02 0.912E+02   0.111E+02 0.522E+01 -.109E+02
   0.765E+02 0.485E+02 -.777E+02   -.902E+02 -.551E+02 0.913E+02   0.111E+02 0.538E+01 -.110E+02
   -.291E+02 -.301E+02 -.156E+02   0.291E+02 0.288E+02 0.149E+02   0.175E+00 0.132E+01 0.906E+00
 -----------------------------------------------------------------------------------------------
   0.187E+01 -.255E+01 0.257E+01   0.433E-12 0.160E-12 -.139E-12   -.153E+01 0.228E+01 -.212E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59605      2.64088      4.98999         0.007785     -0.000039     -0.002603
      1.59374     -1.04585     11.89610        -0.000314     -0.003833     -0.001007
      1.80025     10.15440      5.00817         0.003168     -0.002950      0.007924
     -0.18935      6.47309     11.88549         0.002891     -0.004011     -0.002569
     10.91375      2.61569      5.00649        -0.000491      0.000002      0.002278
      8.92709     -1.03787     11.88192        -0.000263      0.000860     -0.003074
      9.10254     10.11776      5.01695        -0.000428      0.002898     -0.001343
      7.12094      6.48182     11.86449        -0.003546      0.003555     -0.000283
     -0.05231      1.26329      1.86181        -0.000332      0.002536      0.001827
     -2.02213     -2.40855      8.75970        -0.001424      0.002475     -0.000164
     -1.86053      8.76393      1.86819        -0.002720      0.000409     -0.004905
     -3.82870      5.12411      8.75129         0.003595     -0.002780     -0.001718
      7.28062      1.24220      1.88977        -0.001351      0.004258      0.000905
      5.31087     -2.36838      8.72473         0.004347      0.001395     -0.004389
      5.48162      8.77281      1.86700        -0.000599      0.005681     -0.000256
      3.48389      5.11731      8.75653         0.001457      0.001726     -0.001315
      1.86071     -5.26954     12.34270        -0.001997      0.006530     -0.009320
      2.04133      5.94851      5.45452         0.007535      0.006065     -0.005564
      0.05578      2.29566     12.32549         0.012241      0.012943      0.003075
     11.18912     -1.58792      5.45147        -0.002197      0.001104     -0.004585
      9.17860     -5.23900     12.33168         0.006688     -0.004276     -0.012018
      9.36942      5.94386      5.45263         0.003955     -0.005212      0.000333
      7.38021      2.27846     12.33381        -0.005829     -0.019697      0.005975
     -0.30256      5.45558      1.42226        -0.004744     -0.000864      0.009287
     -2.27922      1.81594      8.30922         0.006277     -0.013770      0.015044
     -2.12334     12.95947      1.40252        -0.002234     -0.001120      0.018586
     -4.10102      9.29652      8.31062        -0.002971     -0.001312      0.015024
      7.01770      5.44804      1.43372        -0.006460     -0.008118     -0.000343
      5.04168      1.78603      8.30798         0.013718     -0.014211      0.027892
      5.22443     12.95952      1.42043         0.009250     -0.004757     -0.000498
      3.22565      9.34229      8.30487        -0.003727      0.004265     -0.000467
      3.83048      5.38991      1.16435         0.000753     -0.026457     -0.012284
      1.84814      1.73876      8.05148        -0.001664      0.008948     -0.002101
      2.03143     12.89125      1.14399         0.015903     -0.012460      0.012613
      0.02988      9.28834      8.04537        -0.001554     -0.005189     -0.013617
     11.15704      5.38577      1.16833         0.002515     -0.002140     -0.002796
      9.19474      1.74036      8.06798        -0.005004     -0.005548     -0.006754
      9.34883     12.90962      1.15488        -0.018945     -0.006138     -0.006443
      7.36386      9.23848      8.06131        -0.006189     -0.006234      0.006209
     -0.29022     -1.50371      5.71064        -0.000116      0.010892     -0.008499
     -2.28127     -5.16832     12.57004        -0.006417      0.008335      0.013662
     -2.09169      6.01429      5.70910         0.006090      0.014045     -0.001206
     -4.08328      2.33680     12.58372         0.007548     -0.005687      0.001823
      7.11163     -1.50802      5.72730        -0.014100      0.000119      0.002779
      5.04611     -5.17945     12.59657        -0.009563      0.002885      0.005460
      5.22803      5.99871      5.71962        -0.000039      0.008065     -0.005514
      3.24584      2.34988     12.58364        -0.032287     -0.015387      0.010885
      3.77093      2.41282      1.04460        -0.014082     -0.012753      0.010139
      1.76745     -1.26905      8.01028         0.007341     -0.001307      0.000198
      1.97269      9.92247      1.05700         0.012549     -0.000622     -0.003205
     -0.00909      6.29684      7.94001        -0.007166      0.000267      0.007814
     11.10663      2.40226      1.06672        -0.002822     -0.016447      0.000648
      9.18918     -1.24312      7.96293         0.013188     -0.004437      0.014520
      9.29992      9.92438      1.05910         0.011140     -0.004145      0.021221
      7.31891      6.26054      7.94487        -0.007091     -0.010123      0.009728
     -0.23647      1.48055      5.82006         0.010729     -0.009806     -0.012982
     -2.22328     -2.18710     12.68776        -0.004229      0.000122     -0.017543
     -2.05168      8.99595      5.81598        -0.000659      0.017788     -0.021603
     -4.02941      5.31112     12.68226         0.009466      0.005106      0.002611
      7.10156      1.46473      5.83112        -0.000548      0.013654     -0.000545
      5.09671     -2.19562     12.70141        -0.015298      0.004691     -0.010846
      5.27636      8.98447      5.82350         0.001570      0.008370     -0.015031
      3.29310      5.33128     12.68091        -0.006200      0.024199      0.015380
      3.63927     -0.20972      2.67526        -0.004569      0.001674     -0.007563
      1.61432     -3.86896      9.64004        -0.007852     -0.013121      0.004690
      1.83936      7.31369      2.72515        -0.002566      0.011755      0.001751
     -0.13529      3.68000      9.60398         0.005543     -0.006973      0.000186
     10.96151     -0.21034      2.72555         0.001953     -0.004484     -0.001582
      8.99156     -3.85803      9.61645        -0.010907      0.000588     -0.001636
      9.16320      7.31216      2.72754        -0.006604      0.017403     -0.007925
      7.18196      3.64739      9.61587        -0.005981      0.003917     -0.029455
     -0.09914      4.08935      4.15015         0.008878      0.004129     -0.002265
     -2.08292      0.42578     11.02507         0.006778     -0.013627      0.001815
     -1.96217     11.59504      4.11794         0.004505      0.014977     -0.016604
     -3.88898      7.92582     11.02880         0.006446      0.014113     -0.001978
      7.22407      4.07904      4.15923        -0.002054     -0.002311     -0.001116
      5.23845      0.41637     11.03566        -0.005217     -0.013303     -0.015836
      5.46146     11.58862      4.14570         0.013191     -0.008222     -0.011182
      3.43439      7.94474     11.02236         0.011846      0.000027     -0.001621
     -1.80434     -1.94741      5.85495        -0.009375     -0.001015     -0.013364
     -3.80161     -5.61352     12.70274        -0.001529      0.005179      0.003669
     -3.61360      5.57394      5.83825        -0.017914     -0.002097      0.002488
     -5.60467      1.89740     12.71729        -0.015339      0.002030      0.001036
      5.60734     -1.96878      5.91487        -0.025868     -0.002865      0.001494
      3.52830     -5.63508     12.73117        -0.007728      0.001729      0.003222
      3.70461      5.56191      5.84936        -0.006281      0.000962     -0.008976
      1.72110      1.91715     12.71424         0.020779      0.002571      0.003951
      5.35306      5.82900      1.03992         0.008376      0.002080     -0.000596
      3.37542      2.15908      7.92020        -0.004597     -0.002791     -0.004201
      3.55679     13.32022      1.02787        -0.009870      0.006124     -0.008388
      1.55554      9.72286      7.92523         0.004866     -0.004940      0.008900
     12.67920      5.82745      1.03746         0.008878     -0.002374     -0.000012
     10.70816      2.20587      7.92671         0.001262      0.003299     -0.000828
     10.86866     13.35396      1.00987         0.005983     -0.004206      0.002453
      8.88608      9.67001      7.91903         0.012796      0.002031     -0.003464
      3.87875      1.35108      2.25688        -0.005846     -0.001785      0.010938
      1.79553     -2.28537      9.26563        -0.003996     -0.005468     -0.000368
      2.10355      8.86865      2.27910        -0.006319     -0.000073     -0.001468
      0.12072      5.24005      9.16306        -0.000067     -0.015621      0.004600
     11.22274      1.34990      2.29292        -0.005170     -0.006409      0.005783
      9.29448     -2.30554      9.18139        -0.011969      0.005746     -0.002738
      9.41855      8.87042      2.28407        -0.010164     -0.007242     -0.007301
      7.45037      5.19998      9.16170        -0.005645      0.005666      0.007551
     -0.36153      2.53329      4.59628         0.003810      0.010822     -0.002136
     -2.33736     -1.13387     11.46269         0.001408      0.010780      0.002080
     -2.20297     10.04363      4.58641         0.012286      0.013658      0.011262
     -4.16414      6.37192     11.46788        -0.003567     -0.002885     -0.009476
      6.97389      2.52362      4.61124        -0.000056     -0.005223      0.016510
      4.97295     -1.13937     11.48003        -0.000494      0.011770     -0.000741
      5.17633     10.03719      4.59547         0.016541     -0.001962     -0.006287
      3.17199      6.38360     11.45415         0.002346     -0.000705     -0.001711
      5.02639      2.31916      0.09341         0.012312     -0.008810     -0.000360
      3.08561     -1.43759      7.15196         0.015378     -0.018267     -0.018849
      3.21853      9.85613      0.08581         0.005585     -0.001510      0.000385
      1.23615      6.21795      6.96962         0.014665      0.003931     -0.001437
     12.35672      2.31654      0.10135         0.001463     -0.001024     -0.002891
     10.43150     -1.32823      6.99120        -0.013641     -0.003083      0.002476
     10.55039      9.83923      0.09611        -0.002741     -0.002162     -0.006249
      8.56231      6.19574      6.97113         0.019123     -0.003733     -0.008426
     -1.48168      1.55745      6.78850        -0.015731     -0.000082      0.002656
     -3.46831     -2.10451     13.65974        -0.004848      0.000328      0.000096
     -3.29369      9.05968      6.79099        -0.013550      0.004611      0.000539
     -5.27146      5.38758     13.65639        -0.005658      0.013047      0.005773
      5.84617      1.52254      6.79056        -0.000309      0.017042     -0.006012
      3.85406     -2.11570     13.67578         0.008078      0.002299     -0.016587
      4.01989      9.07431      6.77966        -0.015149      0.002467     -0.000699
      2.04612      5.41011     13.64998         0.005021     -0.006615     -0.000272
      4.84950     -1.08280      2.05002         0.005471     -0.007954     -0.012923
      2.83869     -4.70877      8.97576         0.003376      0.012266      0.002582
      3.04833      6.42690      2.10108        -0.010298      0.015368      0.006728
      1.07985      2.79558      8.98285        -0.004869     -0.002061     -0.007098
     12.17439     -1.08920      2.09840         0.017546     -0.002059     -0.011001
     10.19653     -4.76282      9.01123         0.004908      0.001254     -0.001751
     10.37507      6.42810      2.10297         0.001007      0.003852     -0.004683
      8.39933      2.75631      9.01659         0.012404      0.012781     -0.000074
     -1.30908      4.97857      4.76884        -0.006882     -0.008185      0.002680
     -3.30364      1.29417     11.65054        -0.003621      0.005210      0.005317
      0.45245     -2.53880      4.74095        -0.002333     -0.015858     -0.003913
     -5.09545      8.82542     11.64168        -0.001852     -0.009911     -0.003593
      6.00759      4.95931      4.78041         0.000068     -0.005294      0.003464
      4.02620      1.30554     11.65191         0.002115     -0.005739     -0.000310
      4.27443     12.49761      4.77011         0.006505      0.010616      0.003645
      2.22597      8.82360     11.65499        -0.003670     -0.003555      0.008552
      3.78768     -0.22905      4.26644        -0.006413      0.006134     -0.032788
      1.73224     -3.94987     11.22448        -0.003027      0.002312     -0.014613
      1.93393      7.26433      4.31666         0.007905      0.000374     -0.006918
     -0.04741      3.62131     11.19601         0.009628     -0.005146     -0.005733
     11.05323     -0.27082      4.31704         0.001783      0.006590      0.008876
      9.06020     -3.91172     11.20942        -0.004870      0.001758     -0.017831
      9.25893      7.26367      4.31962        -0.005050      0.000341     -0.010008
      7.26018      3.60337     11.20806        -0.002666      0.009961      0.003237
     -0.18747      4.13703      2.55790        -0.003332     -0.009225      0.000533
     -2.16868      0.48847      9.43392         0.001353      0.008782      0.000377
     -2.05029     11.63041      2.52738         0.011785     -0.016639      0.039738
     -3.97532      7.97207      9.43658        -0.007207     -0.002864     -0.007332
      7.12469      4.12806      2.56762         0.001706     -0.007578      0.012627
      5.15395      0.46911      9.44366        -0.001931      0.005974      0.019618
      5.35957     11.63954      2.55339         0.012300     -0.004078      0.015030
      3.33917      8.01578      9.43215         0.003538     -0.002384     -0.006809
      3.67943      3.87891      1.72475         0.001438      0.001240      0.006310
      1.67827      0.23093      8.61547        -0.008914     -0.006316      0.012502
      1.86799     11.39226      1.73308         0.005239     -0.016513     -0.016767
     -0.11812      7.77266      8.60160         0.005612     -0.013532      0.001687
     11.01116      3.87538      1.73406         0.001327      0.003291      0.001336
      9.09082      0.22745      8.63340        -0.011499     -0.000636      0.008247
      9.20414     11.39973      1.72109         0.000210      0.001943     -0.010445
      7.21432      7.72744      8.62375        -0.001221      0.000790      0.001397
     -0.13762      0.00764      5.15289         0.005314      0.004612     -0.002897
     -2.13441     -3.65651     12.00955        -0.000106      0.006855      0.006453
     -1.94127      7.52534      5.14619         0.002221     -0.004658      0.002792
     -3.93438      3.84244     12.00886        -0.021851     -0.008305      0.001233
      7.22869      0.00098      5.15235         0.012231     -0.004860      0.000675
      5.18652     -3.66897     12.03384        -0.001923      0.020497      0.009113
      5.37518      7.51005      5.15924         0.001063      0.003750      0.006386
      3.39719      3.85833     12.01579         0.004882      0.007382     -0.009776
      1.30865      4.54902      4.72768        -0.001049     -0.000427      0.005841
     -0.67979      0.89613     11.60454        -0.006369     -0.004374     -0.006368
     -0.55134     12.06870      4.68276        -0.042963     -0.024371     -0.003218
     -2.47951      8.37107     11.61468        -0.002845     -0.003160      0.001122
      8.63250      4.54660      4.72735         0.010000      0.001781     -0.001408
      6.64604      0.87696     11.61258        -0.002508      0.009597      0.005045
      6.87430     12.03825      4.72079         0.000284      0.009166      0.012576
      4.84293      8.40024     11.60146        -0.001454      0.005731      0.005953
      2.22432     -0.68771      2.13744         0.000936      0.000979     -0.010316
      0.21560     -4.34667      9.05858        -0.000752     -0.000447      0.000764
      0.43043      6.85416      2.15111        -0.010552     -0.011406     -0.011855
     -1.54138      3.21501      9.02882         0.003891      0.003732      0.002802
      9.55551     -0.67341      2.14508        -0.002564      0.002909      0.005217
      7.58435     -4.30099      9.02272         0.003655     -0.006416     -0.001459
      7.75372      6.84637      2.15873         0.011505      0.009810      0.007092
      5.77881      3.18564      9.02958        -0.003372      0.010418      0.007467
      1.16456      1.77340      6.57947         0.013877      0.002658     -0.006842
     -0.82351     -1.89229     13.45079        -0.006072      0.007641     -0.013794
     -0.65261      9.31386      6.57005        -0.001654      0.002310     -0.004906
     -2.62106      5.59826     13.43072         0.001095      0.011815     -0.006704
      8.49366      1.76696      6.60448         0.004621      0.009248      0.000064
      6.49913     -1.89734     13.45740        -0.000389      0.003787     -0.002260
      6.66951      9.27538      6.59583         0.000644      0.001056      0.001130
      4.68705      5.63513     13.44596         0.019136      0.002813      0.001243
      2.37296      2.11895      0.28265        -0.000247     -0.002281      0.005200
      0.41405     -1.55003      7.16933         0.002995     -0.012867      0.018005
      0.57415      9.62140      0.29604         0.000319      0.001247      0.004803
     -1.40611      5.98686      7.17937        -0.001059     -0.008435      0.006429
      9.70869      2.10135      0.30569         0.000195      0.004401      0.000986
      7.80544     -1.52980      7.18881         0.006777      0.001557      0.010626
      7.90061      9.62747      0.29695         0.006294      0.001168      0.002315
      5.91709      5.96414      7.18802        -0.002785     -0.002698      0.001084
      3.84865     -1.56126      5.48840         0.013981      0.008349      0.039337
 -----------------------------------------------------------------------------------
    total drift:                                0.014025      0.057440      0.069846


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84609889 eV

  energy  without entropy=    -2156.84609889  energy(sigma->0) =    -2156.84609889

 d Force = 0.8602580E-04[ 0.125E-04, 0.160E-03]  d Energy = 0.8920939E-04-0.318E-05
 d Force =-0.5686015E+00[-0.569E+00,-0.569E+00]  d Ewald  =-0.5686015E+00 0.261E-08


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


    POTLOK:  cpu time      1.5764: real time      1.5819


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




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


    WAVPRE:  cpu time      5.5542: real time      7.3196
    FEWALD:  cpu time      0.0107: real time      0.0107
    ORTHCH:  cpu time      0.6783: real time      0.6814
    POTLOK:  cpu time      1.5757: real time      1.5811
    EDDIAG:  cpu time     81.6991: real time     82.0984
    CHARGE:  cpu time      0.2214: real time      0.2225
 writing wavefunctions
     LOOP+:  cpu time   2107.1125: real time   2128.4576


--------------------------------------- Ionic step       22  -------------------------------------------




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


    POTLOK:  cpu time      0.0563: real time      0.0567
    SETDIJ:  cpu time      1.5206: real time      1.5271
    TRIAL :  cpu time     84.0911: real time     84.6448
    CORREC:  cpu time     83.9754: real time     84.4572
    CHARGE:  cpu time      0.2269: real time      0.2279
    --------------------------------------------
      LOOP:  cpu time    169.8856: real time    170.9291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3533093E-01  (-0.2960439E-01)
 number of electron    1125.0000012 magnetization       3.0000001
 augmentation part      144.4777945 magnetization       2.2109929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.26815179
  -Hartree energ DENC   =    -27400.01170172
  -exchange      EXHF   =      4799.21377149
  -V(xc)+E(xc)   XCENC  =      1949.72809145
  PAW double counting   =    317015.12888691  -316184.56459361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.42096032
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.81076743 eV

  energy without entropy =    -2156.81076743  energy(sigma->0) =    -2156.81076743
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0562: real time      0.0565
    SETDIJ:  cpu time      1.5207: real time      1.5270
    TRIAL :  cpu time     83.8524: real time     84.2877
    CORREC:  cpu time     83.6330: real time     84.1016
    CHARGE:  cpu time      0.2260: real time      0.2270
    --------------------------------------------
      LOOP:  cpu time    169.2892: real time    170.2129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2960449E-01  (-0.5364666E-02)
 number of electron    1125.0000012 magnetization       3.0000001
 augmentation part      144.4784617 magnetization       2.2107361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.26815179
  -Hartree energ DENC   =    -27400.06424929
  -exchange      EXHF   =      4799.19603221
  -V(xc)+E(xc)   XCENC  =      1949.72118643
  PAW double counting   =    317019.95191350  -316189.38572102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.37527213
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84037193 eV

  energy without entropy =    -2156.84037193  energy(sigma->0) =    -2156.84037193
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0570
    SETDIJ:  cpu time      1.5218: real time      1.5276
    TRIAL :  cpu time     94.8281: real time     95.3414
    CORREC:  cpu time     84.9397: real time     85.3850
    CHARGE:  cpu time      0.2235: real time      0.2247
    --------------------------------------------
      LOOP:  cpu time    181.5711: real time    182.5397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5364648E-02  (-0.7903343E-03)
 number of electron    1125.0000012 magnetization       3.0000001
 augmentation part      144.4785882 magnetization       2.2107100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.26815179
  -Hartree energ DENC   =    -27400.12246154
  -exchange      EXHF   =      4799.20716719
  -V(xc)+E(xc)   XCENC  =      1949.72558990
  PAW double counting   =    317019.19088434  -316188.62450069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.33815415
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84573657 eV

  energy without entropy =    -2156.84573657  energy(sigma->0) =    -2156.84573657
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0553
    SETDIJ:  cpu time      1.5220: real time      1.5278
    TRIAL :  cpu time     83.5936: real time     84.0483
    CORREC:  cpu time     84.9853: real time     85.4775
    CHARGE:  cpu time      0.2264: real time      0.2274
    --------------------------------------------
      LOOP:  cpu time    170.3942: real time    171.3597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7903355E-03  (-0.1561485E-03)
 number of electron    1125.0000012 magnetization       3.0000001
 augmentation part      144.4783971 magnetization       2.2106558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.26815179
  -Hartree energ DENC   =    -27400.16341271
  -exchange      EXHF   =      4799.20800288
  -V(xc)+E(xc)   XCENC  =      1949.72581777
  PAW double counting   =    317020.34276231  -316189.77983556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.29559997
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84652691 eV

  energy without entropy =    -2156.84652691  energy(sigma->0) =    -2156.84652691
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0557
    SETDIJ:  cpu time      1.5239: real time      1.5298
    TRIAL :  cpu time     83.5529: real time     83.9956
    CORREC:  cpu time     83.5971: real time     84.0685
    CHARGE:  cpu time      0.2254: real time      0.2265
    --------------------------------------------
      LOOP:  cpu time    168.9640: real time    169.8888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1561486E-03  (-0.3886419E-04)
 number of electron    1125.0000012 magnetization       3.0000001
 augmentation part      144.4785100 magnetization       2.2106937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.26815179
  -Hartree energ DENC   =    -27400.14594517
  -exchange      EXHF   =      4799.20776438
  -V(xc)+E(xc)   XCENC  =      1949.72550518
  PAW double counting   =    317021.83228706  -316191.26556164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.31647124
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84668306 eV

  energy without entropy =    -2156.84668306  energy(sigma->0) =    -2156.84668306
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0548
    SETDIJ:  cpu time      1.5225: real time      1.5283
    TRIAL :  cpu time     83.5569: real time     84.0854
    CORREC:  cpu time     85.0826: real time     85.5758
    CHARGE:  cpu time      0.2255: real time      0.2265
    --------------------------------------------
      LOOP:  cpu time    170.4538: real time    171.4945

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3886427E-04  (-0.1356260E-04)
 number of electron    1125.0000012 magnetization       3.0000001
 augmentation part      144.4785416 magnetization       2.2106933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.26815179
  -Hartree energ DENC   =    -27400.14038243
  -exchange      EXHF   =      4799.20769351
  -V(xc)+E(xc)   XCENC  =      1949.72552352
  PAW double counting   =    317022.44214753  -316191.87684808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.32059434
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84672192 eV

  energy without entropy =    -2156.84672192  energy(sigma->0) =    -2156.84672192
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0586
    SETDIJ:  cpu time      1.5238: real time      1.5296
    TRIAL :  cpu time     83.5126: real time     84.0286
    CORREC:  cpu time     83.8869: real time     84.3715
    CHARGE:  cpu time      0.2245: real time      0.2257
    --------------------------------------------
      LOOP:  cpu time    169.2072: real time    170.2274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1356248E-04  (-0.6637838E-05)
 number of electron    1125.0000012 magnetization       3.0000001
 augmentation part      144.4784914 magnetization       2.2106681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.26815179
  -Hartree energ DENC   =    -27400.15143096
  -exchange      EXHF   =      4799.20834820
  -V(xc)+E(xc)   XCENC  =      1949.72588106
  PAW double counting   =    317022.38033921  -316191.81515863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.31045273
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84673548 eV

  energy without entropy =    -2156.84673548  energy(sigma->0) =    -2156.84673548
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0557
    SETDIJ:  cpu time      1.5208: real time      1.5266
    TRIAL :  cpu time     83.6743: real time     84.1809
    CORREC:  cpu time     84.9894: real time     85.5173
    CHARGE:  cpu time      0.2249: real time      0.2259
    --------------------------------------------
      LOOP:  cpu time    170.4752: real time    171.5203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6637842E-05  (-0.3350891E-05)
 number of electron    1125.0000012 magnetization       3.0000001
 augmentation part      144.4784801 magnetization       2.2106635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.26815179
  -Hartree energ DENC   =    -27400.15583534
  -exchange      EXHF   =      4799.20829597
  -V(xc)+E(xc)   XCENC  =      1949.72585772
  PAW double counting   =    317022.20068121  -316191.63490420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30657585
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84674212 eV

  energy without entropy =    -2156.84674212  energy(sigma->0) =    -2156.84674212
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0556
    SETDIJ:  cpu time      1.5213: real time      1.5269
    TRIAL :  cpu time     83.4719: real time     83.9670
    CORREC:  cpu time    100.3002: real time    100.8252
    CHARGE:  cpu time      0.2282: real time      0.2293
    --------------------------------------------
      LOOP:  cpu time    185.5882: real time    186.6175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3350883E-05  (-0.1883408E-05)
 number of electron    1125.0000012 magnetization       3.0000001
 augmentation part      144.4784787 magnetization       2.2106589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.26815179
  -Hartree energ DENC   =    -27400.15159296
  -exchange      EXHF   =      4799.20771678
  -V(xc)+E(xc)   XCENC  =      1949.72559784
  PAW double counting   =    317022.28580756  -316191.72035612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30965695
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84674547 eV

  energy without entropy =    -2156.84674547  energy(sigma->0) =    -2156.84674547
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0555
    SETDIJ:  cpu time      1.5194: real time      1.5253
    TRIAL :  cpu time     83.3871: real time     83.8372
    CORREC:  cpu time     84.7751: real time     85.2553
    CHARGE:  cpu time      0.2245: real time      0.2255
    --------------------------------------------
      LOOP:  cpu time    169.9732: real time    170.9129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1883114E-05  (-0.1294255E-05)
 number of electron    1125.0000012 magnetization       3.0000001
 augmentation part      144.4784789 magnetization       2.2106565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.26815179
  -Hartree energ DENC   =    -27400.15170599
  -exchange      EXHF   =      4799.20775076
  -V(xc)+E(xc)   XCENC  =      1949.72562965
  PAW double counting   =    317022.45474246  -316191.88922521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30967739
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84674736 eV

  energy without entropy =    -2156.84674736  energy(sigma->0) =    -2156.84674736
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(  11)  ---------------------------------------


    POTLOK:  cpu time      1.9591: real time      1.9681
    SETDIJ:  cpu time      1.9522: real time      1.9607
    TRIAL :  cpu time     98.5807: real time     99.1901
    CORREC:  cpu time     85.0655: real time     85.5481
    CHARGE:  cpu time      0.2240: real time      0.2250
    --------------------------------------------
      LOOP:  cpu time    187.7954: real time    188.9182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1294209E-05  (-0.1163729E-05)
 number of electron    1125.0000012 magnetization       3.0000001
 augmentation part      144.4784764 magnetization       2.2106587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.26815179
  -Hartree energ DENC   =    -27400.15530923
  -exchange      EXHF   =      4799.20804352
  -V(xc)+E(xc)   XCENC  =      1949.72578956
  PAW double counting   =    317022.54263436  -316191.97700345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30664178
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84674865 eV

  energy without entropy =    -2156.84674865  energy(sigma->0) =    -2156.84674865
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0567
    SETDIJ:  cpu time      1.5191: real time      1.5250
    TRIAL :  cpu time     83.6627: real time     84.0848
    CORREC:  cpu time    119.8974: real time    120.4913
    CHARGE:  cpu time      3.4094: real time      3.4242
    --------------------------------------------
      LOOP:  cpu time    208.5569: real time    209.6060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1163546E-05  (-0.1461266E-05)
 number of electron    1125.0000012 magnetization       3.0000001
 augmentation part      144.4784538 magnetization       2.2106504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.26815179
  -Hartree energ DENC   =    -27400.15518263
  -exchange      EXHF   =      4799.20789831
  -V(xc)+E(xc)   XCENC  =      1949.72573985
  PAW double counting   =    317022.50909691  -316191.94370214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30633848
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84674981 eV

  energy without entropy =    -2156.84674981  energy(sigma->0) =    -2156.84674981
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0552
    SETDIJ:  cpu time      1.5220: real time      1.5278
    TRIAL :  cpu time     83.4095: real time     83.8228
    CORREC:  cpu time     84.5715: real time     84.9803
    CHARGE:  cpu time      0.2249: real time      0.2260
    --------------------------------------------
      LOOP:  cpu time    169.8352: real time    170.6772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1460843E-05  (-0.1764406E-05)
 number of electron    1125.0000012 magnetization       3.0000001
 augmentation part      144.4784523 magnetization       2.2106416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.26815179
  -Hartree energ DENC   =    -27400.15166685
  -exchange      EXHF   =      4799.20754508
  -V(xc)+E(xc)   XCENC  =      1949.72557314
  PAW double counting   =    317022.37447133  -316191.80899295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30941939
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84675128 eV

  energy without entropy =    -2156.84675128  energy(sigma->0) =    -2156.84675128
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0547: real time      0.0551
    SETDIJ:  cpu time      1.5198: real time      1.5254
    TRIAL :  cpu time     83.5047: real time     83.9240
    CORREC:  cpu time     84.6991: real time     85.1161
    CHARGE:  cpu time      0.2254: real time      0.2264
    --------------------------------------------
      LOOP:  cpu time    170.0049: real time    170.8564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1764212E-05  (-0.1712275E-05)
 number of electron    1125.0000012 magnetization       3.0000001
 augmentation part      144.4784733 magnetization       2.2106426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.26815179
  -Hartree energ DENC   =    -27400.15279105
  -exchange      EXHF   =      4799.20765152
  -V(xc)+E(xc)   XCENC  =      1949.72564149
  PAW double counting   =    317022.24630411  -316191.68073915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30855833
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84675304 eV

  energy without entropy =    -2156.84675304  energy(sigma->0) =    -2156.84675304
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(  15)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0562
    SETDIJ:  cpu time      1.5219: real time      1.5275
    TRIAL :  cpu time     83.3517: real time     83.7612
    CORREC:  cpu time     83.6644: real time     84.1076
    CHARGE:  cpu time      0.2234: real time      0.2247
    --------------------------------------------
      LOOP:  cpu time    168.8286: real time    169.6905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1711893E-05  (-0.1468338E-05)
 number of electron    1125.0000012 magnetization       3.0000001
 augmentation part      144.4784782 magnetization       2.2106417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.26815179
  -Hartree energ DENC   =    -27400.15484015
  -exchange      EXHF   =      4799.20775952
  -V(xc)+E(xc)   XCENC  =      1949.72573014
  PAW double counting   =    317022.17102980  -316191.60574843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30642401
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84675475 eV

  energy without entropy =    -2156.84675475  energy(sigma->0) =    -2156.84675475
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(  16)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0560
    SETDIJ:  cpu time      1.5195: real time      1.5260
    TRIAL :  cpu time     95.9009: real time     96.4079
    CORREC:  cpu time     85.0159: real time     85.4397
    CHARGE:  cpu time      0.2252: real time      0.2262
    --------------------------------------------
      LOOP:  cpu time    182.7182: real time    183.6646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1468635E-05  (-0.1162586E-05)
 number of electron    1125.0000012 magnetization       3.0000001
 augmentation part      144.4784740 magnetization       2.2106356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.26815179
  -Hartree energ DENC   =    -27400.15417915
  -exchange      EXHF   =      4799.20762843
  -V(xc)+E(xc)   XCENC  =      1949.72569296
  PAW double counting   =    317022.09710970  -316191.53190342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30684310
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84675622 eV

  energy without entropy =    -2156.84675622  energy(sigma->0) =    -2156.84675622
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0546
    SETDIJ:  cpu time      1.5306: real time      1.5354
    TRIAL :  cpu time     83.7221: real time     84.1358
    CORREC:  cpu time     85.0717: real time     85.5005
    CHARGE:  cpu time      0.2232: real time      0.2242
    --------------------------------------------
      LOOP:  cpu time    170.6138: real time    171.4758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1162708E-05  (-0.9160659E-06)
 number of electron    1125.0000012 magnetization       3.0000001
 augmentation part      144.4784861 magnetization       2.2106354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.26815179
  -Hartree energ DENC   =    -27400.15280320
  -exchange      EXHF   =      4799.20745286
  -V(xc)+E(xc)   XCENC  =      1949.72562842
  PAW double counting   =    317022.04665665  -316191.48130333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30812715
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84675738 eV

  energy without entropy =    -2156.84675738  energy(sigma->0) =    -2156.84675738
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0563
    SETDIJ:  cpu time      1.5227: real time      1.5282
    TRIAL :  cpu time     83.7270: real time     84.1638
    CORREC:  cpu time     83.6671: real time     84.0848
    EDDIAG:  cpu time     82.5943: real time     82.9890
    CHARGE:  cpu time      0.2522: real time      0.2533
    --------------------------------------------
      LOOP:  cpu time    251.8312: real time    253.0889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9163668E-06  (-0.8483628E-06)
 number of electron    1125.0000012 magnetization       3.0000001
 augmentation part      144.4784978 magnetization       2.2106372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.26815179
  -Hartree energ DENC   =    -27400.15376065
  -exchange      EXHF   =      4799.20737963
  -V(xc)+E(xc)   XCENC  =      1949.72564569
  PAW double counting   =    317022.06443872  -316191.49923537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30699671
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84675830 eV

  energy without entropy =    -2156.84675830  energy(sigma->0) =    -2156.84675830
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8604


 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  -6.4482       2  -6.3519       3  -6.4331       4  -6.3615       5  -6.4156
       6  -6.3733       7  -6.3765       8  -6.3888       9  -6.4190      10  -6.3625
      11  -6.3880      12  -6.3647      13  -6.4150      14  -6.1841      15  -6.3998
      16  -6.4122      17 -69.3461      18 -69.4028      19 -69.4006      20 -69.3643
      21 -69.4008      22 -69.4005      23 -69.3793      24 -69.4143      25 -69.3834
      26 -69.4167      27 -69.3740      28 -69.4006      29 -69.3881      30 -69.4198
      31 -69.4167      32 -84.0340      33 -84.0494      34 -84.0275      35 -84.0438
      36 -84.0304      37 -84.0108      38 -84.0206      39 -84.0088      40 -84.0138
      41 -84.0321      42 -84.0241      43 -84.0123      44 -83.8725      45 -84.0171
      46 -84.0336      47 -84.0188      48 -83.9922      49 -83.9717      50 -84.0191
      51 -84.0264      52 -84.0273      53 -83.9531      54 -84.0121      55 -84.0202
      56 -84.0251      57 -84.0298      58 -84.0392      59 -84.0124      60 -84.0051
      61 -84.0016      62 -84.0253      63 -84.0163      64 -83.6931      65 -83.6337
      66 -83.6810      67 -83.6961      68 -83.6883      69 -83.6740      70 -83.6880
      71 -83.6704      72 -83.6868      73 -83.6665      74 -83.7078      75 -83.6888
      76 -83.6872      77 -83.6653      78 -83.6775      79 -83.6755      80 -64.7185
      81 -64.7606      82 -64.7546      83 -64.7483      84 -64.6428      85 -64.7612
      86 -64.7685      87 -64.7458      88 -64.7689      89 -64.7633      90 -64.7689
      91 -64.7467      92 -64.7617      93 -64.7496      94 -64.7630      95 -64.7426
      96 -65.5763      97 -65.5376      98 -65.5726      99 -65.5793     100 -65.5730
     101 -65.5613     102 -65.5664     103 -65.5705     104 -65.5793     105 -65.5616
     106 -65.6185     107 -65.5715     108 -65.5694     109 -65.5461     110 -65.5748
     111 -65.5759     112 -64.6387     113 -64.7004     114 -64.6439     115 -64.6401
     116 -64.6607     117 -64.6203     118 -64.6304     119 -64.6504     120 -64.6488
     121 -64.6544     122 -64.6510     123 -64.6589     124 -64.6358     125 -64.6283
     126 -64.6453     127 -64.6449     128 -65.4815     129 -65.4357     130 -65.4542
     131 -65.4613     132 -65.4449     133 -65.4336     134 -65.4518     135 -65.4340
     136 -65.4476     137 -65.4378     138 -65.4789     139 -65.4575     140 -65.4579
     141 -65.4346     142 -65.4195     143 -65.4370     144 -64.7077     145 -64.3781
     146 -64.4234     147 -64.4267     148 -64.4267     149 -64.4104     150 -64.4233
     151 -64.4119     152 -64.4266     153 -64.4099     154 -64.4649     155 -64.4228
     156 -64.4253     157 -64.3989     158 -64.4367     159 -64.4123     160 -65.4567
     161 -65.4712     162 -65.4476     163 -65.4304     164 -65.4433     165 -65.4279
     166 -65.4282     167 -65.4365     168 -65.4631     169 -65.4419     170 -65.4401
     171 -65.4296     172 -65.4051     173 -65.4176     174 -65.4463     175 -65.4365
     176 -64.3995     177 -64.3844     178 -64.6921     179 -64.4065     180 -64.3979
     181 -64.3789     182 -64.4050     183 -64.3939     184 -64.4636     185 -64.3736
     186 -64.3966     187 -64.3922     188 -64.4029     189 -64.3826     190 -64.3962
     191 -64.3857     192 -65.5407     193 -65.5379     194 -65.5222     195 -65.5292
     196 -65.5218     197 -65.5113     198 -65.5263     199 -65.5158     200 -65.5332
     201 -65.5685     202 -65.5251     203 -65.5174     204 -65.5243     205 -65.4500
     206 -65.5160     207 -65.5302     208 -41.6649



 E-fermi :  -0.8819     XC(G=0):  -6.7121     alpha+bet : -9.1957

 Fermi energy:        -1.5383362495

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7911      1.00000
      2     -23.7654      1.00000
      3     -23.7527      1.00000
      4     -23.7495      1.00000
      5     -23.6404      1.00000
      6     -23.6279      1.00000
      7     -23.6135      1.00000
      8     -23.6115      1.00000
      9     -23.3736      1.00000
     10     -23.3425      1.00000
     11     -23.3360      1.00000
     12     -23.3165      1.00000
     13     -23.3060      1.00000
     14     -23.2871      1.00000
     15     -23.2710      1.00000
     16     -23.2529      1.00000
     17     -23.0714      1.00000
     18     -23.0452      1.00000
     19     -23.0332      1.00000
     20     -23.0215      1.00000
     21     -23.0178      1.00000
     22     -23.0118      1.00000
     23     -22.9986      1.00000
     24     -22.9946      1.00000
     25     -22.9936      1.00000
     26     -22.9804      1.00000
     27     -22.9614      1.00000
     28     -22.9576      1.00000
     29     -22.6277      1.00000
     30     -22.5920      1.00000
     31     -22.5775      1.00000
     32     -22.5538      1.00000
     33     -22.4578      1.00000
     34     -22.3881      1.00000
     35     -22.3730      1.00000
     36     -22.3568      1.00000
     37     -22.3520      1.00000
     38     -22.3293      1.00000
     39     -22.3182      1.00000
     40     -22.3112      1.00000
     41     -22.2990      1.00000
     42     -22.2983      1.00000
     43     -22.2783      1.00000
     44     -22.2680      1.00000
     45     -21.8528      1.00000
     46     -21.8516      1.00000
     47     -21.8329      1.00000
     48     -21.8266      1.00000
     49     -21.8258      1.00000
     50     -21.8248      1.00000
     51     -21.8234      1.00000
     52     -21.8205      1.00000
     53     -21.8139      1.00000
     54     -21.8128      1.00000
     55     -21.8111      1.00000
     56     -21.8101      1.00000
     57     -21.8019      1.00000
     58     -21.8011      1.00000
     59     -21.8004      1.00000
     60     -21.7977      1.00000
     61     -21.7967      1.00000
     62     -21.7916      1.00000
     63     -21.7820      1.00000
     64     -21.7790      1.00000
     65     -21.7392      1.00000
     66     -21.5476      1.00000
     67     -21.5051      1.00000
     68     -21.4899      1.00000
     69     -21.4875      1.00000
     70     -21.4686      1.00000
     71     -21.4144      1.00000
     72     -21.4035      1.00000
     73     -21.3928      1.00000
     74     -21.3733      1.00000
     75     -21.3728      1.00000
     76     -21.3603      1.00000
     77     -21.3560      1.00000
     78     -21.3542      1.00000
     79     -21.3462      1.00000
     80     -21.2649      1.00000
     81     -21.2344      1.00000
     82     -21.1775      1.00000
     83     -21.1391      1.00000
     84     -21.1203      1.00000
     85     -21.1021      1.00000
     86     -21.0962      1.00000
     87     -21.0803      1.00000
     88     -21.0619      1.00000
     89     -21.0586      1.00000
     90     -21.0437      1.00000
     91     -21.0355      1.00000
     92     -21.0186      1.00000
     93     -21.0057      1.00000
     94     -20.9973      1.00000
     95     -20.9900      1.00000
     96     -20.9871      1.00000
     97     -20.9828      1.00000
     98     -20.9766      1.00000
     99     -20.9621      1.00000
    100     -20.9515      1.00000
    101     -20.9507      1.00000
    102     -20.9456      1.00000
    103     -20.9382      1.00000
    104     -20.9353      1.00000
    105     -20.9310      1.00000
    106     -20.9276      1.00000
    107     -20.9213      1.00000
    108     -20.9200      1.00000
    109     -20.9002      1.00000
    110     -20.8958      1.00000
    111     -20.8845      1.00000
    112     -20.8561      1.00000
    113     -20.7694      1.00000
    114     -20.7460      1.00000
    115     -20.7403      1.00000
    116     -20.7338      1.00000
    117     -20.7271      1.00000
    118     -20.7192      1.00000
    119     -20.7155      1.00000
    120     -20.7098      1.00000
    121     -20.6371      1.00000
    122     -20.5567      1.00000
    123     -20.5520      1.00000
    124     -20.5516      1.00000
    125     -20.5500      1.00000
    126     -20.5441      1.00000
    127     -20.5400      1.00000
    128     -20.5358      1.00000
    129     -13.7361      1.00000
    130     -13.7158      1.00000
    131     -13.7122      1.00000
    132     -13.7085      1.00000
    133     -13.7058      1.00000
    134     -13.7016      1.00000
    135     -13.6985      1.00000
    136     -13.6947      1.00000
    137     -13.6901      1.00000
    138     -13.6871      1.00000
    139     -13.6807      1.00000
    140     -13.6799      1.00000
    141     -13.6790      1.00000
    142     -13.6787      1.00000
    143     -13.6748      1.00000
    144     -13.6688      1.00000
    145     -13.6672      1.00000
    146     -13.6664      1.00000
    147     -13.6632      1.00000
    148     -13.6599      1.00000
    149     -13.6571      1.00000
    150     -13.6564      1.00000
    151     -13.6530      1.00000
    152     -13.6521      1.00000
    153     -13.6503      1.00000
    154     -13.6461      1.00000
    155     -13.6427      1.00000
    156     -13.6383      1.00000
    157     -13.6365      1.00000
    158     -13.6342      1.00000
    159     -13.6328      1.00000
    160     -13.6318      1.00000
    161     -13.6295      1.00000
    162     -13.6279      1.00000
    163     -13.6265      1.00000
    164     -13.6207      1.00000
    165     -13.6174      1.00000
    166     -13.6067      1.00000
    167     -13.6053      1.00000
    168     -13.5949      1.00000
    169     -13.5898      1.00000
    170     -13.5850      1.00000
    171     -13.5813      1.00000
    172     -13.5789      1.00000
    173     -13.5736      1.00000
    174     -13.4848      1.00000
    175     -13.4619      1.00000
    176     -13.4148      1.00000
    177     -11.7986      1.00000
    178     -11.6845      1.00000
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 Fermi energy:        -0.8818685221

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7903      1.00000
      2     -23.7645      1.00000
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    590       8.2724      0.00000
    591       8.3119      0.00000
    592       8.4027      0.00000
    593       8.4711      0.00000
    594       8.4756      0.00000
    595       8.5161      0.00000
    596       8.5944      0.00000
    597       8.6867      0.00000
    598       8.7054      0.00000
    599       8.7262      0.00000
    600       8.7682      0.00000
    601       8.7773      0.00000
    602       8.8046      0.00000
    603       8.8627      0.00000
    604       8.8743      0.00000
    605       8.8927      0.00000
    606       8.9112      0.00000
    607       8.9153      0.00000
    608       8.9253      0.00000
    609       8.9595      0.00000
    610       8.9836      0.00000
    611       9.0192      0.00000
    612       9.0288      0.00000
    613       9.0337      0.00000
    614       9.0551      0.00000
    615       9.0680      0.00000
    616       9.0767      0.00000
    617       9.1024      0.00000
    618       9.1296      0.00000
    619       9.1516      0.00000
    620       9.1548      0.00000
    621       9.2245      0.00000
    622       9.2382      0.00000
    623       9.2478      0.00000
    624       9.2703      0.00000
    625       9.2829      0.00000
    626       9.3280      0.00000
    627       9.3534      0.00000
    628       9.3682      0.00000
    629       9.3754      0.00000
    630       9.3998      0.00000
    631       9.4114      0.00000
    632       9.4277      0.00000
    633       9.4344      0.00000
    634       9.4556      0.00000
    635       9.4786      0.00000
    636       9.5041      0.00000
    637       9.5295      0.00000
    638       9.5324      0.00000
    639       9.5630      0.00000
    640       9.5799      0.00000
    641       9.6047      0.00000
    642       9.6083      0.00000
    643       9.6304      0.00000
    644       9.6434      0.00000
    645       9.6737      0.00000
    646       9.7616      0.00000
    647       9.7832      0.00000
    648       9.7925      0.00000
    649       9.8322      0.00000
    650       9.8576      0.00000
    651       9.8759      0.00000
    652       9.9026      0.00000
    653       9.9093      0.00000
    654       9.9185      0.00000
    655       9.9649      0.00000
    656       9.9866      0.00000
    657       9.9980      0.00000
    658      10.0094      0.00000
    659      10.0388      0.00000
    660      10.0561      0.00000
    661      10.0632      0.00000
    662      10.0739      0.00000
    663      10.0902      0.00000
    664      10.1109      0.00000
    665      10.1309      0.00000
    666      10.1582      0.00000
    667      10.1674      0.00000
    668      10.1857      0.00000
    669      10.1968      0.00000
    670      10.2241      0.00000
    671      10.2280      0.00000
    672      10.2461      0.00000
    673      10.2657      0.00000
    674      10.2709      0.00000
    675      10.2888      0.00000
    676      10.3286      0.00000
    677      10.3512      0.00000
    678      10.3625      0.00000
    679      10.3909      0.00000
    680      10.3998      0.00000
    681      10.4394      0.00000
    682      10.4528      0.00000
    683      10.4631      0.00000
    684      10.5082      0.00000
    685      10.5262      0.00000
    686      10.5712      0.00000
    687      10.5783      0.00000
    688      10.5834      0.00000
    689      10.6316      0.00000
    690      10.6392      0.00000
    691      10.6600      0.00000
    692      10.6670      0.00000
    693      10.6871      0.00000
    694      10.6915      0.00000
    695      10.7007      0.00000
    696      10.7460      0.00000
    697      10.7608      0.00000
    698      10.7808      0.00000
    699      10.8579      0.00000
    700      10.8817      0.00000
    701      10.8975      0.00000
    702      10.9005      0.00000
    703      10.9156      0.00000
    704      10.9458      0.00000
    705      10.9613      0.00000
    706      10.9687      0.00000
    707      10.9795      0.00000
    708      11.0044      0.00000
    709      11.0307      0.00000
    710      11.0475      0.00000
    711      11.0894      0.00000
    712      11.1137      0.00000
    713      11.1317      0.00000
    714      11.1365      0.00000
    715      11.1501      0.00000
    716      11.1666      0.00000
    717      11.2005      0.00000
    718      11.2223      0.00000
    719      11.2334      0.00000
    720      11.2377      0.00000
    721      11.2557      0.00000
    722      11.2857      0.00000
    723      11.3290      0.00000
    724      11.3501      0.00000
    725      11.3751      0.00000
    726      11.3923      0.00000
    727      11.4029      0.00000
    728      11.4119      0.00000
    729      11.4152      0.00000
    730      11.4476      0.00000
    731      11.4760      0.00000
    732      11.4858      0.00000
    733      11.4993      0.00000
    734      11.5026      0.00000
    735      11.5359      0.00000
    736      11.5599      0.00000
    737      11.5770      0.00000
    738      11.5811      0.00000
    739      11.5999      0.00000
    740      11.6118      0.00000
    741      11.6229      0.00000
    742      11.6394      0.00000
    743      11.6609      0.00000
    744      11.6692      0.00000
    745      11.6868      0.00000
    746      11.6938      0.00000
    747      11.6978      0.00000
    748      11.7037      0.00000
    749      11.7312      0.00000
    750      11.7397      0.00000
    751      11.7444      0.00000
    752      11.7565      0.00000
    753      11.7924      0.00000
    754      11.8090      0.00000
    755      11.8219      0.00000
    756      11.8308      0.00000
    757      11.8477      0.00000
    758      11.8577      0.00000
    759      11.8812      0.00000
    760      11.8881      0.00000
    761      11.9116      0.00000
    762      11.9264      0.00000
    763      11.9298      0.00000
    764      11.9454      0.00000
    765      11.9492      0.00000
    766      11.9776      0.00000
    767      11.9939      0.00000
    768      12.0162      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
-14.252  -0.001  -0.016 -13.505  -0.001  -0.015   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.275  -0.015  -0.004 -13.527   0.001   0.001
-13.505  -0.001  -0.015 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.004  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.015  -0.004 -13.527  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.252  -0.001  -0.016 -13.505  -0.001  -0.015   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.275  -0.015  -0.004 -13.527   0.001   0.001
-13.505  -0.001  -0.015 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.004  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.015  -0.004 -13.527  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.884   0.051  -0.155  -0.837  -0.054   0.140   0.018   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.051   2.756  -0.025  -0.054  -0.726   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.155  -0.025   2.625   0.140   0.021  -0.601   0.025   0.004  -0.009  -0.005  -0.010  -0.027   0.009
 -0.837  -0.054   0.140   0.794   0.057  -0.123  -0.027   0.001  -0.007  -0.002  -0.015   0.004   0.007
 -0.054  -0.726   0.021   0.057   0.701  -0.017   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.140   0.021  -0.601  -0.123  -0.017   0.583  -0.037   0.001   0.008   0.004   0.008   0.022  -0.007
  0.018  -0.052   0.025  -0.027   0.077  -0.037   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.009  -0.007   0.005   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.007   0.010  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.013
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.011
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.963   0.031   6.021
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.476   0.000   0.884
   19        0.408   0.475   0.000   0.883
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.884
   22        0.408   0.476   0.000   0.884
   23        0.409   0.477   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.477   0.000   0.886
   27        0.409   0.478   0.000   0.887
   28        0.408   0.476   0.000   0.884
   29        0.408   0.476   0.000   0.884
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.045   0.000   1.714
   33        0.669   1.042   0.000   1.711
   34        0.670   1.046   0.000   1.717
   35        0.668   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.715
   38        0.669   1.044   0.000   1.713
   39        0.670   1.045   0.000   1.715
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.044   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.713
   47        0.669   1.043   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.715
   51        0.670   1.042   0.000   1.712
   52        0.670   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.670   1.044   0.000   1.714
   55        0.671   1.045   0.000   1.715
   56        0.671   1.046   0.000   1.717
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.713
   59        0.671   1.046   0.000   1.717
   60        0.671   1.044   0.000   1.715
   61        0.670   1.044   0.000   1.714
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.715
   64        0.675   1.049   0.000   1.724
   65        0.673   1.047   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.671   1.041   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.043   0.000   1.714
   73        0.672   1.043   0.000   1.716
   74        0.674   1.049   0.000   1.723
   75        0.672   1.043   0.000   1.714
   76        0.672   1.042   0.000   1.714
   77        0.672   1.042   0.000   1.714
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.250
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.250
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.701   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.550   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.292
   97        1.552   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.284
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.732   0.000   5.283
  107        1.551   3.736   0.000   5.287
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.551   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.258
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.258
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.259
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.705   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.754   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.305
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.752   0.000   5.302
  141        1.550   3.753   0.000   5.303
  142        1.551   3.756   0.000   5.306
  143        1.550   3.755   0.000   5.305
  144        1.558   3.634   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.243
  148        1.553   3.691   0.000   5.243
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.244
  153        1.553   3.691   0.000   5.244
  154        1.554   3.692   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.244
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.734   0.000   5.288
  162        1.555   3.732   0.000   5.287
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.287
  165        1.555   3.734   0.000   5.289
  166        1.555   3.733   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.733   0.000   5.288
  174        1.555   3.734   0.000   5.288
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.253
  178        1.557   3.640   0.000   5.197
  179        1.554   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.252
  182        1.554   3.698   0.000   5.251
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.252
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.700   0.000   5.253
  188        1.553   3.698   0.000   5.251
  189        1.553   3.697   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.553   3.738   0.000   5.292
  195        1.554   3.741   0.000   5.295
  196        1.553   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.742   0.000   5.296
  200        1.554   3.742   0.000   5.296
  201        1.553   3.744   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.741   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.740   0.000   5.293
  207        1.554   3.741   0.000   5.294
  208        0.454   0.688   5.978   7.120
--------------------------------------------------
tot        237.894 629.211   6.420 873.525



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.064
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136       -0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.011   0.000   0.015
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.197   2.645   2.881

    FORLOC:  cpu time      0.0166: real time      0.0166
    FORHF :  cpu time    152.9461: real time    153.6535
    FORNL :  cpu time      0.6874: real time      0.6903
    STRESS:  cpu time      2.0341: real time      2.0426
    FORCOR:  cpu time      0.0306: real time      0.0307
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14300.65493-13302.38529-14468.89013   374.85293  -303.92783   959.66780
  Hartree  8853.86071  9796.56536  8749.72893   242.16336  -200.89282   752.49641
  E(xc)   -3237.55541 -3233.97789 -3237.01688    -1.07880     0.17562     0.07824
  Local  -10614.11989-12529.70507-10326.51913  -619.15131   506.69964 -1708.88784
  n-local  -222.45159  -279.37614  -247.55937    13.67282    -0.47503    -1.56865
  augment   747.43405   752.26215   751.00962    -2.15490     0.30025    -0.57068
  Kinetic 19503.52563 19513.31000 19522.76945    -1.58925    13.58294    -1.67738
  Fock    -3108.57426 -3102.96740 -3108.35757    -1.14537    -1.16627     0.34943
  -------------------------------------------------------------------------------------
  Total     -78.62923   -86.36780   -64.92860     5.56948    14.29651    -0.11267
  in kB     -41.56661   -45.65754   -34.32390     2.94425     7.55772    -0.05956
  external pressure =      -40.52 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
 -----------------------------------------------------------------------------------------------
   0.405E+01 -.227E+02 0.348E+02   -.431E+01 0.225E+02 -.343E+02   0.212E+00 0.162E+00 -.404E+00
   -.125E+01 -.135E+02 0.242E+02   0.932E+00 0.131E+02 -.237E+02   0.247E+00 0.314E+00 -.339E+00
   -.627E+01 0.141E+02 0.420E+02   0.613E+01 -.144E+02 -.414E+02   0.112E+00 0.295E+00 -.504E+00
   0.104E+01 -.116E+02 0.364E+02   -.130E+01 0.112E+02 -.359E+02   0.211E+00 0.302E+00 -.454E+00
   0.148E+01 -.120E+02 0.361E+02   -.174E+01 0.117E+02 -.356E+02   0.210E+00 0.249E+00 -.441E+00
   0.382E+01 -.712E+01 0.300E+02   -.410E+01 0.682E+01 -.294E+02   0.214E+00 0.240E+00 -.433E+00
   0.533E+01 -.561E+01 0.351E+02   -.566E+01 0.527E+01 -.346E+02   0.252E+00 0.267E+00 -.436E+00
   0.337E+01 -.909E+01 0.341E+02   -.368E+01 0.878E+01 -.335E+02   0.239E+00 0.249E+00 -.435E+00
   0.860E+00 0.564E+01 -.337E+02   -.639E+00 -.528E+01 0.331E+02   -.174E+00 -.281E+00 0.482E+00
   0.234E+00 0.102E+02 -.344E+02   -.164E-01 -.986E+01 0.338E+02   -.170E+00 -.239E+00 0.438E+00
   -.340E+01 0.150E+02 -.331E+02   0.364E+01 -.146E+02 0.325E+02   -.187E+00 -.258E+00 0.469E+00
   -.165E+01 0.969E+01 -.312E+02   0.195E+01 -.936E+01 0.307E+02   -.227E+00 -.257E+00 0.426E+00
   -.541E+01 0.299E+01 -.307E+02   0.571E+01 -.268E+01 0.302E+02   -.242E+00 -.235E+00 0.436E+00
   -.172E+02 0.203E+02 -.704E+02   0.172E+02 -.198E+02 0.694E+02   -.208E-02 -.385E+00 0.796E+00
   -.785E+00 0.120E+02 -.348E+02   0.110E+01 -.116E+02 0.342E+02   -.245E+00 -.263E+00 0.443E+00
   -.354E+01 0.668E+01 -.328E+02   0.381E+01 -.635E+01 0.322E+02   -.204E+00 -.254E+00 0.423E+00
   -.169E+02 -.380E+01 -.640E+01   0.158E+02 0.355E+01 0.555E+01   0.113E+01 0.297E+00 0.881E+00
   -.143E+02 -.742E+01 -.549E+01   0.134E+02 0.667E+01 0.468E+01   0.978E+00 0.837E+00 0.847E+00
   -.141E+02 -.690E+01 -.569E+01   0.132E+02 0.610E+01 0.492E+01   0.915E+00 0.895E+00 0.794E+00
   -.116E+02 -.763E+01 -.229E+01   0.112E+02 0.688E+01 0.180E+01   0.474E+00 0.837E+00 0.495E+00
   -.127E+02 -.689E+01 -.685E+01   0.119E+02 0.622E+01 0.597E+01   0.880E+00 0.755E+00 0.911E+00
   -.138E+02 -.649E+01 -.500E+01   0.129E+02 0.573E+01 0.416E+01   0.931E+00 0.847E+00 0.873E+00
   -.135E+02 -.688E+01 -.534E+01   0.126E+02 0.613E+01 0.460E+01   0.976E+00 0.827E+00 0.771E+00
   0.144E+02 0.767E+01 0.574E+01   -.135E+02 -.691E+01 -.487E+01   -.938E+00 -.845E+00 -.913E+00
   0.137E+02 0.572E+01 0.540E+01   -.128E+02 -.495E+01 -.465E+01   -.908E+00 -.867E+00 -.771E+00
   0.156E+02 0.593E+01 0.100E+02   -.148E+02 -.531E+01 -.934E+01   -.827E+00 -.709E+00 -.704E+00
   0.147E+02 0.100E+02 0.634E+01   -.138E+02 -.911E+01 -.543E+01   -.911E+00 -.993E+00 -.948E+00
   0.139E+02 0.710E+01 0.472E+01   -.129E+02 -.635E+01 -.398E+01   -.997E+00 -.831E+00 -.772E+00
   0.129E+02 0.132E+01 0.259E+01   -.120E+02 -.615E+00 -.174E+01   -.972E+00 -.785E+00 -.872E+00
   0.133E+02 0.756E+01 0.545E+01   -.124E+02 -.679E+01 -.476E+01   -.953E+00 -.858E+00 -.709E+00
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   -.112E+03 0.424E+02 -.734E+01   0.132E+03 -.487E+02 0.108E+02   -.162E+02 0.516E+01 -.279E+01
   -.659E+02 0.126E+03 0.479E+02   0.870E+02 -.131E+03 -.447E+02   -.171E+02 0.440E+01 -.260E+01
   -.114E+03 0.465E+02 -.451E+01   0.134E+03 -.532E+02 0.800E+01   -.162E+02 0.549E+01 -.282E+01
   -.113E+03 0.438E+02 -.229E+01   0.133E+03 -.501E+02 0.547E+01   -.163E+02 0.515E+01 -.257E+01
   -.111E+03 0.454E+02 -.687E+01   0.131E+03 -.519E+02 0.103E+02   -.163E+02 0.530E+01 -.277E+01
   -.114E+03 0.484E+02 -.211E+01   0.134E+03 -.550E+02 0.539E+01   -.165E+02 0.541E+01 -.265E+01
   -.111E+03 0.451E+02 -.468E+01   0.131E+03 -.516E+02 0.803E+01   -.163E+02 0.533E+01 -.270E+01
   0.120E+03 -.501E+02 0.170E+02   -.141E+03 0.560E+02 -.195E+02   0.165E+02 -.482E+01 0.201E+01
   0.114E+03 -.384E+02 0.275E+01   -.134E+03 0.446E+02 -.587E+01   0.164E+02 -.505E+01 0.253E+01
   0.112E+03 -.434E+02 0.393E+01   -.132E+03 0.499E+02 -.719E+01   0.163E+02 -.528E+01 0.263E+01
   0.111E+03 -.462E+02 0.415E+01   -.131E+03 0.526E+02 -.756E+01   0.163E+02 -.523E+01 0.275E+01
   0.110E+03 -.465E+02 0.704E+01   -.130E+03 0.529E+02 -.105E+02   0.163E+02 -.523E+01 0.280E+01
   0.109E+03 -.421E+02 0.384E+00   -.129E+03 0.488E+02 -.421E+01   0.161E+02 -.550E+01 0.309E+01
   0.113E+03 -.438E+02 0.352E+01   -.133E+03 0.501E+02 -.671E+01   0.163E+02 -.516E+01 0.257E+01
   0.112E+03 -.495E+02 0.401E+01   -.132E+03 0.560E+02 -.763E+01   0.162E+02 -.526E+01 0.293E+01
   -.713E+02 -.579E+02 0.773E+02   0.852E+02 0.645E+02 -.908E+02   -.112E+02 -.535E+01 0.110E+02
   -.753E+02 -.495E+02 0.744E+02   0.890E+02 0.558E+02 -.879E+02   -.111E+02 -.513E+01 0.110E+02
   -.756E+02 -.357E+02 0.772E+02   0.894E+02 0.426E+02 -.907E+02   -.113E+02 -.557E+01 0.109E+02
   -.784E+02 -.463E+02 0.838E+02   0.923E+02 0.522E+02 -.976E+02   -.113E+02 -.478E+01 0.112E+02
   -.778E+02 -.553E+02 0.762E+02   0.911E+02 0.618E+02 -.894E+02   -.108E+02 -.533E+01 0.107E+02
   -.757E+02 -.468E+02 0.765E+02   0.893E+02 0.532E+02 -.902E+02   -.111E+02 -.516E+01 0.111E+02
   -.738E+02 -.459E+02 0.765E+02   0.873E+02 0.525E+02 -.897E+02   -.110E+02 -.537E+01 0.107E+02
   -.743E+02 -.493E+02 0.785E+02   0.879E+02 0.559E+02 -.919E+02   -.111E+02 -.543E+01 0.109E+02
   0.782E+02 0.455E+02 -.768E+02   -.920E+02 -.518E+02 0.903E+02   0.112E+02 0.507E+01 -.109E+02
   0.858E+02 0.468E+02 -.750E+02   -.985E+02 -.535E+02 0.868E+02   0.103E+02 0.544E+01 -.960E+01
   0.748E+02 0.521E+02 -.771E+02   -.886E+02 -.585E+02 0.906E+02   0.111E+02 0.520E+01 -.109E+02
   0.750E+02 0.514E+02 -.769E+02   -.887E+02 -.581E+02 0.905E+02   0.111E+02 0.549E+01 -.110E+02
   0.749E+02 0.465E+02 -.779E+02   -.885E+02 -.530E+02 0.913E+02   0.111E+02 0.528E+01 -.109E+02
   0.602E+02 0.468E+02 -.818E+02   -.743E+02 -.533E+02 0.949E+02   0.114E+02 0.526E+01 -.106E+02
   0.763E+02 0.500E+02 -.777E+02   -.900E+02 -.564E+02 0.912E+02   0.111E+02 0.522E+01 -.109E+02
   0.765E+02 0.485E+02 -.776E+02   -.902E+02 -.551E+02 0.912E+02   0.111E+02 0.539E+01 -.110E+02
   -.289E+02 -.300E+02 -.149E+02   0.289E+02 0.286E+02 0.142E+02   0.170E+00 0.132E+01 0.887E+00
 -----------------------------------------------------------------------------------------------
   0.183E+01 -.247E+01 0.275E+01   0.533E-13 -.465E-12 -.746E-13   -.148E+01 0.221E+01 -.226E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59646      2.64049      4.99012         0.008262      0.000141     -0.002199
      1.59358     -1.04683     11.89617        -0.000291     -0.002157     -0.001743
      1.79983     10.15307      5.00887         0.003813     -0.001872      0.007786
     -0.18940      6.47230     11.88561         0.002413     -0.002679     -0.003310
     10.91356      2.61517      5.00683        -0.000275      0.001058      0.002854
      8.92686     -1.03842     11.88220        -0.000550      0.002215     -0.002442
      9.10252     10.11756      5.01713         0.000674      0.002392     -0.000120
      7.12058      6.48124     11.86483        -0.001832      0.002715     -0.000450
     -0.05218      1.26410      1.86146        -0.000689      0.001159      0.002419
     -2.02209     -2.40790      8.75926        -0.000937      0.001146     -0.000056
     -1.86056      8.76473      1.86778        -0.002740     -0.001365     -0.005020
     -3.82836      5.12454      8.75096         0.002748     -0.003480     -0.001541
      7.28069      1.24293      1.88942        -0.001913      0.003166      0.001239
      5.31116     -2.36765      8.72466         0.004757     -0.000600     -0.003998
      5.48184      8.77344      1.86676        -0.000425      0.004283     -0.000257
      3.48413      5.11790      8.75618         0.000854      0.001205     -0.000789
      1.86042     -5.26952     12.34229         0.002997      0.007570     -0.002288
      2.04150      5.94863      5.45396         0.003510      0.003894      0.000234
      0.05572      2.29582     12.32543         0.012926      0.002561     -0.001891
     11.18898     -1.58761      5.45156        -0.009243      0.007067      0.001059
      9.17869     -5.23911     12.33131         0.003964      0.000842     -0.008842
      9.36960      5.94395      5.45246         0.001019     -0.000635     -0.004716
      7.37997      2.27809     12.33364        -0.001639     -0.003759      0.002042
     -0.30275      5.45543      1.42266        -0.001132     -0.005447     -0.002019
     -2.27888      1.81575      8.30968         0.000243     -0.002363      0.005364
     -2.12336     12.95947      1.40323        -0.000785     -0.010611      0.018496
     -4.10114      9.29649      8.31117         0.000436     -0.001101      0.003609
      7.01756      5.44792      1.43381         0.004803     -0.004593      0.000887
      5.04201      1.78577      8.30884         0.006199      0.000631      0.008390
      5.22457     12.95942      1.42044         0.002026     -0.002425      0.003931
      3.22539      9.34237      8.30504         0.001414     -0.000950     -0.001836
      3.83065      5.38939      1.16388        -0.007505      0.004069      0.001987
      1.84835      1.73854      8.05114        -0.000662     -0.001838      0.003149
      2.03187     12.89087      1.14357         0.000063     -0.003646      0.004390
      0.02990      9.28802      8.04528        -0.003727     -0.005453     -0.005111
     11.15715      5.38581      1.16817         0.000777      0.000126     -0.002119
      9.19500      1.74046      8.06809        -0.005858     -0.006001     -0.001367
      9.34871     12.90976      1.15470         0.005748     -0.005644     -0.006185
      7.36379      9.23844      8.06138         0.004796     -0.003856      0.003038
     -0.29064     -1.50358      5.71045         0.015893     -0.002122     -0.004130
     -2.28145     -5.16811     12.57024         0.002055     -0.003190      0.004123
     -2.09153      6.01447      5.70921        -0.008530     -0.000131      0.001120
     -4.08339      2.33659     12.58385        -0.009272     -0.002973      0.001508
      7.11152     -1.50753      5.72774        -0.009217     -0.005898      0.004350
      5.04589     -5.17929     12.59674        -0.008095      0.007813     -0.001480
      5.22798      5.99904      5.71942        -0.002250     -0.001616     -0.000263
      3.24532      2.34962     12.58381         0.002226      0.002308      0.009962
      3.77058      2.41253      1.04476         0.004092     -0.008232      0.003269
      1.76803     -1.26955      8.00988         0.013909     -0.005574      0.001724
      1.97282      9.92238      1.05696         0.008960     -0.006843     -0.011675
     -0.00909      6.29655      7.93990         0.007543     -0.005701      0.004536
     11.10671      2.40203      1.06663        -0.005386     -0.000360      0.002064
      9.18925     -1.24303      7.96337        -0.001595      0.002793      0.009362
      9.30028      9.92438      1.05952         0.000825     -0.000675     -0.007010
      7.31871      6.26036      7.94482         0.005354     -0.000990     -0.002067
     -0.23616      1.48033      5.81985        -0.003709      0.007272      0.004039
     -2.22337     -2.18710     12.68770        -0.009306      0.004331     -0.008992
     -2.05181      8.99623      5.81575        -0.011354      0.016713     -0.006621
     -4.02935      5.31129     12.68246        -0.001314     -0.004577     -0.006242
      7.10175      1.46528      5.83147         0.003607     -0.004413      0.002070
      5.09642     -2.19531     12.70125         0.005333      0.000874     -0.002406
      5.27627      8.98476      5.82345        -0.007018      0.008347      0.001425
      3.29311      5.33159     12.68131         0.011462      0.008121     -0.006946
      3.63940     -0.20993      2.67484         0.005636     -0.001414     -0.008104
      1.61422     -3.86934      9.63998        -0.000990     -0.003330     -0.003860
      1.83928      7.31397      2.72479        -0.006174     -0.003299     -0.002147
     -0.13495      3.67966      9.60367         0.003831     -0.008102      0.004746
     10.96144     -0.21029      2.72541         0.006245     -0.007907      0.006145
      8.99132     -3.85803      9.61644        -0.008272      0.000626     -0.018209
      9.16313      7.31257      2.72715         0.003859     -0.004439      0.004891
      7.18194      3.64759      9.61532         0.002792      0.001075      0.000678
     -0.09898      4.08937      4.15021         0.001432      0.005541     -0.000245
     -2.08299      0.42528     11.02511         0.006791      0.009622      0.004589
     -1.96305     11.59539      4.11754        -0.010701     -0.003831      0.009458
     -3.88902      7.92581     11.02885        -0.000945      0.003749     -0.005957
      7.22423      4.07916      4.15921         0.002367     -0.002955      0.015646
      5.23847      0.41586     11.03544        -0.001928      0.013616      0.009808
      5.46118     11.58878      4.14583         0.011812     -0.001760      0.005656
      3.43450      7.94466     11.02255        -0.001806      0.005947     -0.013449
     -1.80472     -1.94697      5.85526        -0.007271     -0.000056     -0.009814
     -3.80169     -5.61360     12.70279        -0.000921      0.007554      0.003232
     -3.61386      5.57408      5.83839         0.005528     -0.000488      0.001760
     -5.60513      1.89721     12.71750         0.000250      0.000717      0.002136
      5.60697     -1.96804      5.91575        -0.019310     -0.000416      0.002122
      3.52805     -5.63507     12.73124        -0.005918      0.003666      0.001705
      3.70451      5.56182      5.84895         0.002094      0.005406     -0.009552
      1.72122      1.91701     12.71461        -0.002922     -0.000685      0.003997
      5.35330      5.82900      1.03993        -0.005215     -0.001950     -0.004984
      3.37551      2.15876      7.92019         0.005149     -0.002384     -0.002906
      3.55678     13.32046      1.02708         0.007790      0.001088     -0.003229
      1.55559      9.72256      7.92560        -0.003640     -0.002077      0.003266
     12.67938      5.82751      1.03744        -0.000495     -0.005692      0.000127
     10.70839      2.20591      7.92684         0.004910      0.000798      0.000949
     10.86894     13.35411      1.01005        -0.005018     -0.006847      0.005039
      8.88635      9.67002      7.91896        -0.004549      0.000460     -0.001591
      3.87850      1.35096      2.25694        -0.005453      0.002855      0.003607
      1.79566     -2.28588      9.26525        -0.000864      0.000664     -0.004556
      2.10343      8.86857      2.27889        -0.005701      0.006982     -0.001072
      0.12100      5.23944      9.16276         0.001637     -0.008131      0.001297
     11.22260      1.34983      2.29287        -0.003953     -0.006046      0.004237
      9.29421     -2.30551      9.18125        -0.007227     -0.001331      0.011369
      9.41838      8.87017      2.28380        -0.005152      0.007815     -0.003046
      7.45018      5.20014      9.16161        -0.005131      0.005681      0.006836
     -0.36141      2.53357      4.59644         0.003728      0.000203      0.001745
     -2.33722     -1.13373     11.46292        -0.004200     -0.001707     -0.000353
     -2.20335     10.04389      4.58661         0.013433      0.006248      0.009664
     -4.16421      6.37175     11.46772        -0.002105     -0.000453     -0.007645
      6.97403      2.52381      4.61203        -0.000344      0.008341      0.002353
      4.97282     -1.13918     11.48011        -0.000957      0.004713     -0.005520
      5.17651     10.03744      4.59557         0.014430     -0.004163     -0.007177
      3.17204      6.38364     11.45405         0.001747     -0.005267      0.007510
      5.02638      2.31897      0.09330        -0.000645     -0.006862      0.006819
      3.08703     -1.43830      7.15202         0.001394     -0.015410     -0.002908
      3.21872      9.85593      0.08590         0.008034     -0.001645     -0.002127
      1.23650      6.21773      6.96943         0.005748      0.004732      0.000831
     12.35678      2.31644      0.10119         0.001014     -0.002602     -0.004758
     10.43095     -1.32794      6.99138        -0.000706     -0.003094     -0.007371
     10.55044      9.83910      0.09591        -0.010728     -0.000730      0.005867
      8.56248      6.19565      6.97087         0.002971     -0.001035      0.003754
     -1.48170      1.55751      6.78875         0.003257     -0.003933     -0.010614
     -3.46839     -2.10452     13.65978        -0.003328     -0.000748      0.001158
     -3.29401      9.05988      6.79123        -0.000056      0.003290     -0.007464
     -5.27112      5.38851     13.65702        -0.002806      0.012178      0.005793
      5.84639      1.52309      6.79082        -0.003153      0.014640      0.000845
      3.85428     -2.11550     13.67566        -0.006481      0.004270     -0.003711
      4.01930      9.07439      6.77972        -0.000939      0.000884     -0.014819
      2.04647      5.40986     13.65029        -0.002626     -0.005031      0.007960
      4.84951     -1.08302      2.04900         0.002218     -0.007661     -0.015070
      2.83859     -4.70897      8.97575         0.007612      0.003701     -0.000868
      3.04813      6.42709      2.10091         0.006189     -0.003614     -0.010099
      1.07982      2.79485      8.98254        -0.007171      0.001427     -0.005305
     12.17456     -1.08920      2.09809         0.003422      0.008222     -0.002277
     10.19657     -4.76281      9.01129         0.002097      0.003217     -0.000714
     10.37516      6.42831      2.10265        -0.004362      0.005908     -0.000284
      8.39969      2.75668      9.01671         0.012534      0.008590     -0.004787
     -1.30902      4.97853      4.76895        -0.006600     -0.004824      0.004385
     -3.30361      1.29417     11.65085         0.004071     -0.003883     -0.001217
      0.45103     -2.53931      4.74032        -0.014846     -0.003722     -0.001029
     -5.09557      8.82517     11.64169        -0.008004      0.004211      0.005720
      6.00776      4.95939      4.78059         0.001197     -0.002771      0.002116
      4.02625      1.30551     11.65191         0.000618     -0.006641      0.002069
      4.27398     12.49752      4.77063         0.003472      0.013556      0.002750
      2.22579      8.82355     11.65527         0.002135     -0.006036      0.005461
      3.78953     -0.22886      4.26544        -0.004603     -0.006143     -0.007556
      1.73217     -3.94966     11.22419        -0.002824     -0.001816     -0.002611
      1.93423      7.26450      4.31614         0.005372     -0.000896      0.001016
     -0.04676      3.62132     11.19569         0.009347     -0.008179      0.000882
     11.05341     -0.27044      4.31713         0.001711      0.004545     -0.001565
      9.06005     -3.91164     11.20899        -0.002506     -0.001649      0.005396
      9.25895      7.26390      4.31926        -0.004397     -0.000903     -0.008173
      7.26015      3.60369     11.20799        -0.003573      0.004377     -0.006567
     -0.18764      4.13663      2.55806        -0.002034     -0.004454     -0.005016
     -2.16856      0.48865      9.43397         0.000322     -0.001834      0.006845
     -2.05039     11.62909      2.52777         0.005450      0.002488     -0.001533
     -3.97564      7.97187      9.43658        -0.005189     -0.002991     -0.002366
      7.12465      4.12785      2.56789         0.000431     -0.003312     -0.000450
      5.15395      0.46917      9.44392        -0.002000     -0.003150      0.009641
      5.35940     11.63961      2.55394         0.010089      0.000880     -0.002674
      3.33913      8.01578      9.43210         0.004694     -0.003110      0.003479
      3.67939      3.87892      1.72481         0.001300     -0.009707      0.003133
      1.67860      0.23033      8.61502        -0.008033      0.002065      0.008861
      1.86824     11.39202      1.73245         0.006691     -0.010227     -0.009244
     -0.11775      7.77211      8.60164         0.002566     -0.001210     -0.001581
     11.01135      3.87549      1.73409         0.002399     -0.006725     -0.002977
      9.09058      0.22754      8.63385        -0.009545      0.005045      0.007132
      9.20426     11.39999      1.72075        -0.000106     -0.005185     -0.003068
      7.21430      7.72739      8.62379        -0.001426     -0.000488     -0.001295
     -0.13736      0.00772      5.15278         0.004339     -0.003728     -0.004327
     -2.13451     -3.65633     12.00965         0.000042     -0.001859      0.004681
     -1.94124      7.52526      5.14646         0.004310      0.008096     -0.000517
     -3.93562      3.84227     12.00888        -0.016425     -0.000455      0.006853
      7.22913      0.00118      5.15248         0.008805      0.005989      0.006732
      5.18654     -3.66849     12.03392        -0.004917     -0.000533      0.009074
      5.37519      7.51037      5.15943         0.000347      0.003114      0.002970
      3.39711      3.85847     12.01559         0.001092      0.004212      0.002037
      1.30872      4.54890      4.72757         0.004446      0.003622      0.006316
     -0.67972      0.89570     11.60427        -0.001680      0.004277     -0.001283
     -0.55399     12.06981      4.68289         0.003065     -0.002081      0.019267
     -2.47961      8.37083     11.61460         0.002214      0.001328      0.001981
      8.63292      4.54663      4.72714         0.002331     -0.000505     -0.003853
      6.64612      0.87701     11.61260        -0.015950     -0.004586     -0.005197
      6.87365     12.03901      4.72124         0.003324      0.003616      0.006767
      4.84285      8.40026     11.60147         0.003529      0.006082      0.007161
      2.22416     -0.68766      2.13805        -0.004148     -0.002864     -0.010378
      0.21560     -4.34652      9.05867        -0.009754     -0.006312     -0.000220
      0.43027      6.85390      2.15089        -0.001937     -0.003103     -0.006399
     -1.54134      3.21494      9.02923         0.001778      0.000930     -0.000087
      9.55525     -0.67327      2.14520         0.000451      0.000305      0.004536
      7.58428     -4.30103      9.02262         0.002395     -0.004697     -0.000871
      7.75385      6.84648      2.15889        -0.003550      0.000573     -0.003033
      5.77879      3.18592      9.02974        -0.009785      0.003444      0.000805
      1.16509      1.77317      6.57916         0.007844      0.002176     -0.010086
     -0.82350     -1.89218     13.45038        -0.000146      0.005033     -0.009098
     -0.65252      9.31374      6.57005        -0.005160      0.002288     -0.008189
     -2.62066      5.59773     13.43002         0.006761      0.010727      0.001219
      8.49407      1.76735      6.60459         0.000852      0.007960     -0.001160
      6.49922     -1.89733     13.45720        -0.004054      0.003983     -0.004591
      6.66951      9.27551      6.59577        -0.000986      0.001417      0.003641
      4.68775      5.63526     13.44574         0.005621      0.003844     -0.008233
      2.37278      2.11887      0.28284        -0.005059     -0.001382      0.002278
      0.41477     -1.55087      7.16910        -0.007361     -0.009133     -0.003035
      0.57425      9.62143      0.29604         0.000501      0.000782      0.005436
     -1.40618      5.98657      7.17971        -0.003970     -0.008205      0.000601
      9.70846      2.10165      0.30584         0.001858      0.003560      0.002056
      7.80522     -1.52954      7.18945         0.003711      0.001789      0.003741
      7.90057      9.62748      0.29727         0.008160      0.003064     -0.000254
      5.91678      5.96418      7.18808        -0.002968     -0.001713     -0.001542
      3.84915     -1.56076      5.48911         0.003656      0.003267      0.008942
 -----------------------------------------------------------------------------------
    total drift:                                0.008266      0.055480      0.073564


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84675830 eV

  energy  without entropy=    -2156.84675830  energy(sigma->0) =    -2156.84675830

 d Force = 0.6457497E-03[ 0.242E-03, 0.105E-02]  d Energy = 0.6594066E-03-0.137E-04
 d Force =-0.4098755E+00[-0.412E+00,-0.408E+00]  d Ewald  =-0.4098754E+00-0.654E-07


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


    POTLOK:  cpu time      1.5832: real time      1.5884


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000659  1 .order   -0.000646   -0.001050   -0.000242
  (g-gl).g = 0.158E-02      g.g   = 0.233E-02  gl.gl    = 0.361E-02
 g(Force)  = 0.233E-02   g(Stress)= 0.000E+00 ortho     = 0.834E-04
 gamma     =   0.43846
 trial     =   0.44316
 opt step  =   0.56051  (harmonic =   0.57555) maximal distance =0.00233820
 next E    = -2156.846791   (d E  =  -0.00069)


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


    WAVPRE:  cpu time      0.0200: real time      0.1066
    FEWALD:  cpu time      0.0108: real time      0.0109
    ORTHCH:  cpu time      0.6741: real time      0.6768
    POTLOK:  cpu time      1.5800: real time      1.5851
    EDDIAG:  cpu time     81.5544: real time     81.9215
    CHARGE:  cpu time      0.2217: real time      0.2227
 writing wavefunctions
     LOOP+:  cpu time   3528.2414: real time   3556.9448


--------------------------------------- Ionic step       23  -------------------------------------------




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


    POTLOK:  cpu time      0.0555: real time      0.0559
    SETDIJ:  cpu time      1.5224: real time      1.5307
    TRIAL :  cpu time     83.4941: real time     83.9697
    CORREC:  cpu time     83.7709: real time     84.2165
    CHARGE:  cpu time      0.2247: real time      0.2257
    --------------------------------------------
      LOOP:  cpu time    169.0831: real time    170.0142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2486273E-02  (-0.2054947E-02)
 number of electron    1125.0000011 magnetization       3.0000001
 augmentation part      144.4783120 magnetization       2.2107270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.15895321
  -Hartree energ DENC   =    -27400.23111212
  -exchange      EXHF   =      4799.21122027
  -V(xc)+E(xc)   XCENC  =      1949.72743288
  PAW double counting   =    317021.66847540  -316191.10373848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.34148601
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84427111 eV

  energy without entropy =    -2156.84427111  energy(sigma->0) =    -2156.84427111
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.0552: real time      0.0555
    SETDIJ:  cpu time      1.5200: real time      1.5262
    TRIAL :  cpu time     83.4447: real time     83.8977
    CORREC:  cpu time     83.6795: real time     84.0968
    CHARGE:  cpu time      0.2257: real time      0.2268
    --------------------------------------------
      LOOP:  cpu time    168.9367: real time    169.8171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2054948E-02  (-0.3913243E-03)
 number of electron    1125.0000011 magnetization       3.0000001
 augmentation part      144.4784617 magnetization       2.2106622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.15895321
  -Hartree energ DENC   =    -27400.23943281
  -exchange      EXHF   =      4799.20608072
  -V(xc)+E(xc)   XCENC  =      1949.72535624
  PAW double counting   =    317023.02310697  -316192.45763853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.32873561
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84632606 eV

  energy without entropy =    -2156.84632606  energy(sigma->0) =    -2156.84632606
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0558
    SETDIJ:  cpu time      1.5210: real time      1.5265
    TRIAL :  cpu time     88.1441: real time     88.6214
    CORREC:  cpu time     83.4559: real time     83.8655
    CHARGE:  cpu time      0.2247: real time      0.2257
    --------------------------------------------
      LOOP:  cpu time    173.4023: real time    174.3181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3913236E-03  (-0.6316353E-04)
 number of electron    1125.0000011 magnetization       3.0000001
 augmentation part      144.4784973 magnetization       2.2106518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.15895321
  -Hartree energ DENC   =    -27400.25456635
  -exchange      EXHF   =      4799.20896346
  -V(xc)+E(xc)   XCENC  =      1949.72653190
  PAW double counting   =    317023.07474915  -316192.50909383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.31823866
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84671738 eV

  energy without entropy =    -2156.84671738  energy(sigma->0) =    -2156.84671738
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0659
    SETDIJ:  cpu time      1.5228: real time      1.5285
    TRIAL :  cpu time     83.4907: real time     83.9266
    CORREC:  cpu time     83.5068: real time     83.9339
    CHARGE:  cpu time      0.2296: real time      0.2309
    --------------------------------------------
      LOOP:  cpu time    168.8277: real time    169.7007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6316376E-04  (-0.1395925E-04)
 number of electron    1125.0000011 magnetization       3.0000001
 augmentation part      144.4784510 magnetization       2.2106413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.15895321
  -Hartree energ DENC   =    -27400.26398884
  -exchange      EXHF   =      4799.20913784
  -V(xc)+E(xc)   XCENC  =      1949.72656750
  PAW double counting   =    317023.36272577  -316192.79786841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30829136
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84678055 eV

  energy without entropy =    -2156.84678055  energy(sigma->0) =    -2156.84678055
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0562
    SETDIJ:  cpu time      1.5224: real time      1.5280
    TRIAL :  cpu time     89.1078: real time     90.3776
    CORREC:  cpu time     83.5163: real time     83.9896
    CHARGE:  cpu time      0.2246: real time      0.2256
    --------------------------------------------
      LOOP:  cpu time    174.4281: real time    176.1973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1395928E-04  (-0.3702932E-05)
 number of electron    1125.0000011 magnetization       3.0000001
 augmentation part      144.4784707 magnetization       2.2106474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.15895321
  -Hartree energ DENC   =    -27400.26182206
  -exchange      EXHF   =      4799.20905189
  -V(xc)+E(xc)   XCENC  =      1949.72648873
  PAW double counting   =    317023.70456525  -316193.13898082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.31103445
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84679450 eV

  energy without entropy =    -2156.84679450  energy(sigma->0) =    -2156.84679450
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0537: real time      0.0539
    SETDIJ:  cpu time      1.5238: real time      1.5295
    TRIAL :  cpu time     83.5607: real time     83.9931
    CORREC:  cpu time     83.4784: real time     83.9237
    CHARGE:  cpu time      0.2251: real time      0.2262
    --------------------------------------------
      LOOP:  cpu time    168.8536: real time    169.7514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3702977E-05  (-0.1209172E-05)
 number of electron    1125.0000011 magnetization       3.0000001
 augmentation part      144.4784852 magnetization       2.2106508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.15895321
  -Hartree energ DENC   =    -27400.25899388
  -exchange      EXHF   =      4799.20902187
  -V(xc)+E(xc)   XCENC  =      1949.72648470
  PAW double counting   =    317023.89186149  -316193.32636970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.31373964
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84679821 eV

  energy without entropy =    -2156.84679821  energy(sigma->0) =    -2156.84679821
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0535: real time      0.0538
    SETDIJ:  cpu time      1.5213: real time      1.5269
    TRIAL :  cpu time     83.6252: real time     84.0582
    CORREC:  cpu time     83.6247: real time     84.0502
    CHARGE:  cpu time      0.2255: real time      0.2265
    --------------------------------------------
      LOOP:  cpu time    169.0512: real time    169.9293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1208942E-05  (-0.5991989E-06)
 number of electron    1125.0000011 magnetization       3.0000001
 augmentation part      144.4784772 magnetization       2.2106473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.15895321
  -Hartree energ DENC   =    -27400.26089910
  -exchange      EXHF   =      4799.20912235
  -V(xc)+E(xc)   XCENC  =      1949.72655459
  PAW double counting   =    317023.88468344  -316193.31933439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.31186326
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84679942 eV

  energy without entropy =    -2156.84679942  energy(sigma->0) =    -2156.84679942
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0518: real time      0.0521
    SETDIJ:  cpu time      1.5213: real time      1.5270
    TRIAL :  cpu time     83.6186: real time     84.0439
    CORREC:  cpu time     84.3644: real time     84.7887
    EDDIAG:  cpu time     81.6587: real time     82.1033
    CHARGE:  cpu time      0.2568: real time      0.2580
    --------------------------------------------
      LOOP:  cpu time    251.4727: real time    252.7863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5993261E-06  (-0.3373847E-06)
 number of electron    1125.0000011 magnetization       3.0000001
 augmentation part      144.4784688 magnetization       2.2106452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42071.15895321
  -Hartree energ DENC   =    -27400.26307719
  -exchange      EXHF   =      4799.20900191
  -V(xc)+E(xc)   XCENC  =      1949.72658855
  PAW double counting   =    317023.81774216  -316193.25229844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30986146
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84680002 eV

  energy without entropy =    -2156.84680002  energy(sigma->0) =    -2156.84680002
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9314


 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  -6.4480       2  -6.3522       3  -6.4337       4  -6.3616       5  -6.4151
       6  -6.3732       7  -6.3765       8  -6.3883       9  -6.4192      10  -6.3629
      11  -6.3876      12  -6.3640      13  -6.4151      14  -6.1842      15  -6.3999
      16  -6.4118      17 -69.3466      18 -69.4027      19 -69.4014      20 -69.3644
      21 -69.4015      22 -69.3995      23 -69.3780      24 -69.4140      25 -69.3829
      26 -69.4171      27 -69.3733      28 -69.4015      29 -69.3885      30 -69.4211
      31 -69.4161      32 -84.0349      33 -84.0492      34 -84.0276      35 -84.0441
      36 -84.0299      37 -84.0105      38 -84.0205      39 -84.0089      40 -84.0147
      41 -84.0331      42 -84.0242      43 -84.0117      44 -83.8726      45 -84.0175
      46 -84.0338      47 -84.0183      48 -83.9931      49 -83.9721      50 -84.0192
      51 -84.0262      52 -84.0277      53 -83.9524      54 -84.0121      55 -84.0202
      56 -84.0257      57 -84.0302      58 -84.0392      59 -84.0119      60 -84.0048
      61 -84.0013      62 -84.0257      63 -84.0168      64 -83.6926      65 -83.6331
      66 -83.6806      67 -83.6958      68 -83.6892      69 -83.6739      70 -83.6873
      71 -83.6698      72 -83.6864      73 -83.6666      74 -83.7056      75 -83.6886
      76 -83.6873      77 -83.6654      78 -83.6775      79 -83.6757      80 -64.7193
      81 -64.7613      82 -64.7538      83 -64.7472      84 -64.6435      85 -64.7613
      86 -64.7684      87 -64.7464      88 -64.7696      89 -64.7630      90 -64.7695
      91 -64.7468      92 -64.7613      93 -64.7490      94 -64.7625      95 -64.7421
      96 -65.5767      97 -65.5371      98 -65.5732      99 -65.5790     100 -65.5737
     101 -65.5614     102 -65.5675     103 -65.5706     104 -65.5793     105 -65.5627
     106 -65.6177     107 -65.5707     108 -65.5695     109 -65.5471     110 -65.5754
     111 -65.5761     112 -64.6388     113 -64.7015     114 -64.6443     115 -64.6395
     116 -64.6610     117 -64.6203     118 -64.6298     119 -64.6497     120 -64.6484
     121 -64.6543     122 -64.6500     123 -64.6583     124 -64.6356     125 -64.6287
     126 -64.6451     127 -64.6463     128 -65.4812     129 -65.4355     130 -65.4532
     131 -65.4615     132 -65.4456     133 -65.4335     134 -65.4509     135 -65.4336
     136 -65.4473     137 -65.4375     138 -65.4783     139 -65.4574     140 -65.4578
     141 -65.4335     142 -65.4192     143 -65.4368     144 -64.7067     145 -64.3787
     146 -64.4236     147 -64.4268     148 -64.4269     149 -64.4110     150 -64.4224
     151 -64.4100     152 -64.4267     153 -64.4103     154 -64.4652     155 -64.4227
     156 -64.4260     157 -64.4003     158 -64.4377     159 -64.4120     160 -65.4577
     161 -65.4710     162 -65.4484     163 -65.4305     164 -65.4427     165 -65.4276
     166 -65.4285     167 -65.4363     168 -65.4645     169 -65.4429     170 -65.4403
     171 -65.4284     172 -65.4047     173 -65.4175     174 -65.4468     175 -65.4352
     176 -64.3995     177 -64.3841     178 -64.6906     179 -64.4069     180 -64.3974
     181 -64.3784     182 -64.4051     183 -64.3945     184 -64.4640     185 -64.3736
     186 -64.3964     187 -64.3918     188 -64.4037     189 -64.3827     190 -64.3961
     191 -64.3859     192 -65.5410     193 -65.5386     194 -65.5224     195 -65.5290
     196 -65.5216     197 -65.5106     198 -65.5263     199 -65.5163     200 -65.5343
     201 -65.5687     202 -65.5250     203 -65.5175     204 -65.5246     205 -65.4494
     206 -65.5147     207 -65.5301     208 -41.6652



 E-fermi :  -0.8819     XC(G=0):  -6.7121     alpha+bet : -9.1957

 Fermi energy:        -1.5383851011

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7912      1.00000
      2     -23.7656      1.00000
      3     -23.7526      1.00000
      4     -23.7494      1.00000
      5     -23.6406      1.00000
      6     -23.6278      1.00000
      7     -23.6132      1.00000
      8     -23.6114      1.00000
      9     -23.3737      1.00000
     10     -23.3426      1.00000
     11     -23.3360      1.00000
     12     -23.3166      1.00000
     13     -23.3060      1.00000
     14     -23.2871      1.00000
     15     -23.2710      1.00000
     16     -23.2529      1.00000
     17     -23.0714      1.00000
     18     -23.0453      1.00000
     19     -23.0332      1.00000
     20     -23.0218      1.00000
     21     -23.0177      1.00000
     22     -23.0120      1.00000
     23     -22.9985      1.00000
     24     -22.9945      1.00000
     25     -22.9938      1.00000
     26     -22.9804      1.00000
     27     -22.9612      1.00000
     28     -22.9575      1.00000
     29     -22.6279      1.00000
     30     -22.5921      1.00000
     31     -22.5777      1.00000
     32     -22.5539      1.00000
     33     -22.4579      1.00000
     34     -22.3881      1.00000
     35     -22.3732      1.00000
     36     -22.3566      1.00000
     37     -22.3521      1.00000
     38     -22.3291      1.00000
     39     -22.3184      1.00000
     40     -22.3111      1.00000
     41     -22.2988      1.00000
     42     -22.2981      1.00000
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    633       9.4315      0.00000
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    636       9.4993      0.00000
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    638       9.5290      0.00000
    639       9.5540      0.00000
    640       9.5769      0.00000
    641       9.6000      0.00000
    642       9.6050      0.00000
    643       9.6253      0.00000
    644       9.6395      0.00000
    645       9.6684      0.00000
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    658      10.0016      0.00000
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    660      10.0482      0.00000
    661      10.0612      0.00000
    662      10.0716      0.00000
    663      10.0856      0.00000
    664      10.1067      0.00000
    665      10.1236      0.00000
    666      10.1439      0.00000
    667      10.1595      0.00000
    668      10.1823      0.00000
    669      10.1923      0.00000
    670      10.2190      0.00000
    671      10.2224      0.00000
    672      10.2401      0.00000
    673      10.2607      0.00000
    674      10.2677      0.00000
    675      10.2840      0.00000
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    699      10.8532      0.00000
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    703      10.9087      0.00000
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    705      10.9573      0.00000
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    727      11.3997      0.00000
    728      11.4040      0.00000
    729      11.4102      0.00000
    730      11.4352      0.00000
    731      11.4747      0.00000
    732      11.4840      0.00000
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    765      11.9468      0.00000
    766      11.9731      0.00000
    767      11.9940      0.00000
    768      12.0090      0.00000
 Fermi energy:        -0.8819156654

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7905      1.00000
      2     -23.7646      1.00000
      3     -23.7514      1.00000
      4     -23.7488      1.00000
      5     -23.6406      1.00000
      6     -23.6266      1.00000
      7     -23.6130      1.00000
      8     -23.6095      1.00000
      9     -23.3722      1.00000
     10     -23.3416      1.00000
     11     -23.3346      1.00000
     12     -23.3159      1.00000
     13     -23.3046      1.00000
     14     -23.2857      1.00000
     15     -23.2699      1.00000
     16     -23.2521      1.00000
     17     -23.0695      1.00000
     18     -23.0448      1.00000
     19     -23.0310      1.00000
     20     -23.0216      1.00000
     21     -23.0170      1.00000
     22     -23.0117      1.00000
     23     -22.9979      1.00000
     24     -22.9938      1.00000
     25     -22.9927      1.00000
     26     -22.9785      1.00000
     27     -22.9609      1.00000
     28     -22.9545      1.00000
     29     -22.6258      1.00000
     30     -22.5911      1.00000
     31     -22.5755      1.00000
     32     -22.5535      1.00000
     33     -22.4564      1.00000
     34     -22.3871      1.00000
     35     -22.3717      1.00000
     36     -22.3562      1.00000
     37     -22.3503      1.00000
     38     -22.3281      1.00000
     39     -22.3169      1.00000
     40     -22.3099      1.00000
     41     -22.2978      1.00000
     42     -22.2972      1.00000
     43     -22.2771      1.00000
     44     -22.2664      1.00000
     45     -21.8526      1.00000
     46     -21.8517      1.00000
     47     -21.8342      1.00000
     48     -21.8265      1.00000
     49     -21.8259      1.00000
     50     -21.8244      1.00000
     51     -21.8229      1.00000
     52     -21.8213      1.00000
     53     -21.8138      1.00000
     54     -21.8125      1.00000
     55     -21.8107      1.00000
     56     -21.8099      1.00000
     57     -21.8016      1.00000
     58     -21.8008      1.00000
     59     -21.8002      1.00000
     60     -21.7976      1.00000
     61     -21.7966      1.00000
     62     -21.7902      1.00000
     63     -21.7805      1.00000
     64     -21.7786      1.00000
     65     -21.7364      1.00000
     66     -21.5455      1.00000
     67     -21.5041      1.00000
     68     -21.4889      1.00000
     69     -21.4854      1.00000
     70     -21.4673      1.00000
     71     -21.4136      1.00000
     72     -21.4030      1.00000
     73     -21.3923      1.00000
     74     -21.3733      1.00000
     75     -21.3723      1.00000
     76     -21.3602      1.00000
     77     -21.3557      1.00000
     78     -21.3538      1.00000
     79     -21.3459      1.00000
     80     -21.2584      1.00000
     81     -21.2204      1.00000
     82     -21.1534      1.00000
     83     -21.1358      1.00000
     84     -21.1175      1.00000
     85     -21.0933      1.00000
     86     -21.0823      1.00000
     87     -21.0723      1.00000
     88     -21.0548      1.00000
     89     -21.0502      1.00000
     90     -21.0364      1.00000
     91     -21.0156      1.00000
     92     -21.0079      1.00000
     93     -21.0009      1.00000
     94     -20.9939      1.00000
     95     -20.9849      1.00000
     96     -20.9829      1.00000
     97     -20.9795      1.00000
     98     -20.9674      1.00000
     99     -20.9593      1.00000
    100     -20.9502      1.00000
    101     -20.9492      1.00000
    102     -20.9416      1.00000
    103     -20.9368      1.00000
    104     -20.9308      1.00000
    105     -20.9287      1.00000
    106     -20.9215      1.00000
    107     -20.9131      1.00000
    108     -20.8971      1.00000
    109     -20.8903      1.00000
    110     -20.8849      1.00000
    111     -20.8814      1.00000
    112     -20.7489      1.00000
    113     -20.7412      1.00000
    114     -20.7349      1.00000
    115     -20.7274      1.00000
    116     -20.7196      1.00000
    117     -20.7170      1.00000
    118     -20.7155      1.00000
    119     -20.7102      1.00000
    120     -20.6805      1.00000
    121     -20.5788      1.00000
    122     -20.5573      1.00000
    123     -20.5521      1.00000
    124     -20.5519      1.00000
    125     -20.5499      1.00000
    126     -20.5441      1.00000
    127     -20.5403      1.00000
    128     -20.5359      1.00000
    129     -13.7359      1.00000
    130     -13.7165      1.00000
    131     -13.7119      1.00000
    132     -13.7083      1.00000
    133     -13.7059      1.00000
    134     -13.7013      1.00000
    135     -13.6984      1.00000
    136     -13.6955      1.00000
    137     -13.6903      1.00000
    138     -13.6872      1.00000
    139     -13.6805      1.00000
    140     -13.6795      1.00000
    141     -13.6786      1.00000
    142     -13.6785      1.00000
    143     -13.6744      1.00000
    144     -13.6688      1.00000
    145     -13.6673      1.00000
    146     -13.6662      1.00000
    147     -13.6627      1.00000
    148     -13.6594      1.00000
    149     -13.6573      1.00000
    150     -13.6561      1.00000
    151     -13.6528      1.00000
    152     -13.6526      1.00000
    153     -13.6501      1.00000
    154     -13.6462      1.00000
    155     -13.6429      1.00000
    156     -13.6381      1.00000
    157     -13.6366      1.00000
    158     -13.6340      1.00000
    159     -13.6326      1.00000
    160     -13.6313      1.00000
    161     -13.6294      1.00000
    162     -13.6275      1.00000
    163     -13.6269      1.00000
    164     -13.6209      1.00000
    165     -13.6176      1.00000
    166     -13.6063      1.00000
    167     -13.6048      1.00000
    168     -13.5949      1.00000
    169     -13.5896      1.00000
    170     -13.5847      1.00000
    171     -13.5810      1.00000
    172     -13.5792      1.00000
    173     -13.5739      1.00000
    174     -13.4846      1.00000
    175     -13.4613      1.00000
    176     -13.4143      1.00000
    177     -11.7964      1.00000
    178     -11.6813      1.00000
    179     -11.6137      1.00000
    180     -11.5763      1.00000
    181     -11.1963      1.00000
    182     -11.1902      1.00000
    183     -11.0668      1.00000
    184     -11.0638      1.00000
    185     -11.0194      1.00000
    186     -10.9423      1.00000
    187     -10.9358      1.00000
    188     -10.8958      1.00000
    189     -10.8902      1.00000
    190     -10.8283      1.00000
    191     -10.7909      1.00000
    192     -10.7301      1.00000
    193     -10.3891      1.00000
    194     -10.3586      1.00000
    195     -10.3123      1.00000
    196     -10.2935      1.00000
    197     -10.2609      1.00000
    198     -10.2223      1.00000
    199     -10.1779      1.00000
    200     -10.1458      1.00000
    201     -10.0646      1.00000
    202     -10.0427      1.00000
    203     -10.0128      1.00000
    204     -10.0081      1.00000
    205      -9.4603      1.00000
    206      -9.2739      1.00000
    207      -9.1456      1.00000
    208      -9.1389      1.00000
    209      -9.1190      1.00000
    210      -9.0904      1.00000
    211      -9.0817      1.00000
    212      -9.0806      1.00000
    213      -9.0693      1.00000
    214      -9.0193      1.00000
    215      -9.0022      1.00000
    216      -8.8881      1.00000
    217      -8.8493      1.00000
    218      -8.7027      1.00000
    219      -8.6520      1.00000
    220      -8.6238      1.00000
    221      -8.4793      1.00000
    222      -8.4063      1.00000
    223      -8.3066      1.00000
    224      -8.2603      1.00000
    225      -8.2322      1.00000
    226      -8.2221      1.00000
    227      -8.2140      1.00000
    228      -8.2021      1.00000
    229      -8.1934      1.00000
    230      -8.1823      1.00000
    231      -8.1796      1.00000
    232      -8.1503      1.00000
    233      -8.1033      1.00000
    234      -8.0910      1.00000
    235      -8.0811      1.00000
    236      -8.0678      1.00000
    237      -8.0400      1.00000
    238      -8.0171      1.00000
    239      -7.9978      1.00000
    240      -7.9638      1.00000
    241      -7.9534      1.00000
    242      -7.9507      1.00000
    243      -7.8926      1.00000
    244      -7.8385      1.00000
    245      -7.8326      1.00000
    246      -7.7949      1.00000
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    248      -7.7695      1.00000
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    250      -7.6975      1.00000
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    253      -7.6541      1.00000
    254      -7.6343      1.00000
    255      -7.5943      1.00000
    256      -7.2077      1.00000
    257      -7.0423      1.00000
    258      -7.0318      1.00000
    259      -7.0233      1.00000
    260      -7.0111      1.00000
    261      -7.0023      1.00000
    262      -6.9932      1.00000
    263      -6.9857      1.00000
    264      -6.9719      1.00000
    265      -6.9696      1.00000
    266      -6.9511      1.00000
    267      -6.9292      1.00000
    268      -6.8815      1.00000
    269      -6.8585      1.00000
    270      -6.8366      1.00000
    271      -6.8250      1.00000
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    300      -6.3278      1.00000
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    453      -3.5342      1.00000
    454      -3.5317      1.00000
    455      -3.5009      1.00000
    456      -3.4878      1.00000
    457      -3.4830      1.00000
    458      -3.4732      1.00000
    459      -3.4717      1.00000
    460      -3.4490      1.00000
    461      -3.4419      1.00000
    462      -3.4325      1.00000
    463      -3.4309      1.00000
    464      -3.4155      1.00000
    465      -3.3978      1.00000
    466      -3.3810      1.00000
    467      -3.3594      1.00000
    468      -3.3457      1.00000
    469      -3.3252      1.00000
    470      -3.3035      1.00000
    471      -3.2952      1.00000
    472      -3.2846      1.00000
    473      -3.2746      1.00000
    474      -3.2717      1.00000
    475      -3.2621      1.00000
    476      -3.2513      1.00000
    477      -3.2483      1.00000
    478      -3.2428      1.00000
    479      -3.2333      1.00000
    480      -3.2263      1.00000
    481      -3.2162      1.00000
    482      -3.2050      1.00000
    483      -3.1945      1.00000
    484      -3.1653      1.00000
    485      -3.1606      1.00000
    486      -3.1542      1.00000
    487      -3.1154      1.00000
    488      -3.0935      1.00000
    489      -3.0820      1.00000
    490      -3.0751      1.00000
    491      -3.0682      1.00000
    492      -3.0635      1.00000
    493      -3.0550      1.00000
    494      -3.0498      1.00000
    495      -3.0357      1.00000
    496      -3.0311      1.00000
    497      -3.0124      1.00000
    498      -2.9976      1.00000
    499      -2.9893      1.00000
    500      -2.9717      1.00000
    501      -2.9616      1.00000
    502      -2.9309      1.00000
    503      -2.9254      1.00000
    504      -2.9206      1.00000
    505      -2.9138      1.00000
    506      -2.9104      1.00000
    507      -2.9062      1.00000
    508      -2.8947      1.00000
    509      -2.8940      1.00000
    510      -2.8808      1.00000
    511      -2.8592      1.00000
    512      -2.8273      1.00000
    513      -2.7900      1.00000
    514      -2.7765      1.00000
    515      -2.7734      1.00000
    516      -2.7606      1.00000
    517      -2.7435      1.00000
    518      -2.7344      1.00000
    519      -2.7275      1.00000
    520      -2.7173      1.00000
    521      -2.7036      1.00000
    522      -2.6904      1.00000
    523      -2.6775      1.00000
    524      -2.6677      1.00000
    525      -2.6608      1.00000
    526      -2.6532      1.00000
    527      -2.6394      1.00000
    528      -2.6313      1.00000
    529      -2.6287      1.00000
    530      -2.6149      1.00000
    531      -2.5967      1.00000
    532      -2.5808      1.00000
    533      -2.5670      1.00000
    534      -2.5579      1.00000
    535      -2.5342      1.00000
    536      -2.5187      1.00000
    537      -2.4674      1.00000
    538      -2.4445      1.00000
    539      -2.4191      1.00000
    540      -2.4041      1.00000
    541      -2.3566      1.00000
    542      -2.3422      1.00000
    543      -2.3155      1.00000
    544      -2.2998      1.00000
    545      -2.2732      1.00000
    546      -2.2200      1.00000
    547      -2.1931      1.00000
    548      -2.1788      1.00000
    549      -2.1582      1.00000
    550      -2.1210      1.00000
    551      -2.1194      1.00000
    552      -2.1116      1.00000
    553      -2.1089      1.00000
    554      -2.0997      1.00000
    555      -2.0913      1.00000
    556      -2.0640      1.00000
    557      -2.0543      1.00000
    558      -2.0229      1.00000
    559      -2.0100      1.00000
    560      -1.9852      1.00000
    561      -1.1253      1.00000
    562       4.4142      0.00000
    563       4.9285      0.00000
    564       5.0208      0.00000
    565       5.2358      0.00000
    566       5.5099      0.00000
    567       6.7369      0.00000
    568       6.7807      0.00000
    569       6.7877      0.00000
    570       6.8197      0.00000
    571       6.8390      0.00000
    572       6.9324      0.00000
    573       7.0178      0.00000
    574       7.0286      0.00000
    575       7.1017      0.00000
    576       7.1403      0.00000
    577       7.1713      0.00000
    578       7.2311      0.00000
    579       7.5201      0.00000
    580       7.8749      0.00000
    581       8.0081      0.00000
    582       8.0242      0.00000
    583       8.0446      0.00000
    584       8.0497      0.00000
    585       8.0706      0.00000
    586       8.1119      0.00000
    587       8.1739      0.00000
    588       8.2034      0.00000
    589       8.2530      0.00000
    590       8.2725      0.00000
    591       8.3118      0.00000
    592       8.4028      0.00000
    593       8.4711      0.00000
    594       8.4755      0.00000
    595       8.5162      0.00000
    596       8.5945      0.00000
    597       8.6867      0.00000
    598       8.7057      0.00000
    599       8.7263      0.00000
    600       8.7682      0.00000
    601       8.7768      0.00000
    602       8.8042      0.00000
    603       8.8627      0.00000
    604       8.8741      0.00000
    605       8.8927      0.00000
    606       8.9101      0.00000
    607       8.9125      0.00000
    608       8.9251      0.00000
    609       8.9594      0.00000
    610       8.9835      0.00000
    611       9.0192      0.00000
    612       9.0289      0.00000
    613       9.0337      0.00000
    614       9.0530      0.00000
    615       9.0682      0.00000
    616       9.0767      0.00000
    617       9.1025      0.00000
    618       9.1295      0.00000
    619       9.1517      0.00000
    620       9.1548      0.00000
    621       9.2245      0.00000
    622       9.2381      0.00000
    623       9.2477      0.00000
    624       9.2704      0.00000
    625       9.2829      0.00000
    626       9.3281      0.00000
    627       9.3532      0.00000
    628       9.3682      0.00000
    629       9.3753      0.00000
    630       9.3997      0.00000
    631       9.4113      0.00000
    632       9.4278      0.00000
    633       9.4343      0.00000
    634       9.4555      0.00000
    635       9.4786      0.00000
    636       9.5040      0.00000
    637       9.5296      0.00000
    638       9.5325      0.00000
    639       9.5630      0.00000
    640       9.5800      0.00000
    641       9.6046      0.00000
    642       9.6083      0.00000
    643       9.6303      0.00000
    644       9.6434      0.00000
    645       9.6737      0.00000
    646       9.7616      0.00000
    647       9.7833      0.00000
    648       9.7924      0.00000
    649       9.8321      0.00000
    650       9.8576      0.00000
    651       9.8759      0.00000
    652       9.9026      0.00000
    653       9.9092      0.00000
    654       9.9185      0.00000
    655       9.9648      0.00000
    656       9.9866      0.00000
    657       9.9980      0.00000
    658      10.0092      0.00000
    659      10.0388      0.00000
    660      10.0560      0.00000
    661      10.0631      0.00000
    662      10.0739      0.00000
    663      10.0901      0.00000
    664      10.1109      0.00000
    665      10.1309      0.00000
    666      10.1581      0.00000
    667      10.1672      0.00000
    668      10.1857      0.00000
    669      10.1966      0.00000
    670      10.2240      0.00000
    671      10.2280      0.00000
    672      10.2461      0.00000
    673      10.2657      0.00000
    674      10.2709      0.00000
    675      10.2886      0.00000
    676      10.3285      0.00000
    677      10.3512      0.00000
    678      10.3625      0.00000
    679      10.3908      0.00000
    680      10.3998      0.00000
    681      10.4394      0.00000
    682      10.4529      0.00000
    683      10.4631      0.00000
    684      10.5083      0.00000
    685      10.5262      0.00000
    686      10.5710      0.00000
    687      10.5784      0.00000
    688      10.5834      0.00000
    689      10.6316      0.00000
    690      10.6392      0.00000
    691      10.6600      0.00000
    692      10.6668      0.00000
    693      10.6871      0.00000
    694      10.6916      0.00000
    695      10.7007      0.00000
    696      10.7460      0.00000
    697      10.7607      0.00000
    698      10.7808      0.00000
    699      10.8579      0.00000
    700      10.8818      0.00000
    701      10.8974      0.00000
    702      10.9005      0.00000
    703      10.9156      0.00000
    704      10.9458      0.00000
    705      10.9612      0.00000
    706      10.9687      0.00000
    707      10.9794      0.00000
    708      11.0045      0.00000
    709      11.0307      0.00000
    710      11.0476      0.00000
    711      11.0894      0.00000
    712      11.1136      0.00000
    713      11.1318      0.00000
    714      11.1365      0.00000
    715      11.1499      0.00000
    716      11.1665      0.00000
    717      11.2004      0.00000
    718      11.2223      0.00000
    719      11.2334      0.00000
    720      11.2376      0.00000
    721      11.2558      0.00000
    722      11.2857      0.00000
    723      11.3291      0.00000
    724      11.3501      0.00000
    725      11.3751      0.00000
    726      11.3923      0.00000
    727      11.4031      0.00000
    728      11.4119      0.00000
    729      11.4152      0.00000
    730      11.4477      0.00000
    731      11.4759      0.00000
    732      11.4859      0.00000
    733      11.4993      0.00000
    734      11.5024      0.00000
    735      11.5360      0.00000
    736      11.5599      0.00000
    737      11.5771      0.00000
    738      11.5812      0.00000
    739      11.6000      0.00000
    740      11.6119      0.00000
    741      11.6229      0.00000
    742      11.6393      0.00000
    743      11.6609      0.00000
    744      11.6691      0.00000
    745      11.6867      0.00000
    746      11.6939      0.00000
    747      11.6977      0.00000
    748      11.7036      0.00000
    749      11.7311      0.00000
    750      11.7397      0.00000
    751      11.7443      0.00000
    752      11.7565      0.00000
    753      11.7925      0.00000
    754      11.8091      0.00000
    755      11.8219      0.00000
    756      11.8308      0.00000
    757      11.8475      0.00000
    758      11.8577      0.00000
    759      11.8812      0.00000
    760      11.8879      0.00000
    761      11.9115      0.00000
    762      11.9263      0.00000
    763      11.9298      0.00000
    764      11.9454      0.00000
    765      11.9491      0.00000
    766      11.9778      0.00000
    767      11.9938      0.00000
    768      12.0162      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
-14.251  -0.001  -0.016 -13.505  -0.001  -0.015   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.275  -0.015  -0.004 -13.527   0.001   0.001
-13.505  -0.001  -0.015 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.004  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.015  -0.004 -13.527  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.251  -0.001  -0.016 -13.505  -0.001  -0.015   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.275  -0.015  -0.004 -13.527   0.001   0.001
-13.505  -0.001  -0.015 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.004  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.015  -0.004 -13.527  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.884   0.051  -0.155  -0.837  -0.054   0.140   0.018   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.051   2.756  -0.025  -0.054  -0.726   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.155  -0.025   2.625   0.140   0.021  -0.601   0.025   0.004  -0.009  -0.005  -0.010  -0.027   0.009
 -0.837  -0.054   0.140   0.794   0.057  -0.123  -0.027   0.001  -0.007  -0.002  -0.015   0.004   0.007
 -0.054  -0.726   0.021   0.057   0.701  -0.017   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.140   0.021  -0.601  -0.123  -0.017   0.583  -0.037   0.001   0.008   0.004   0.008   0.022  -0.007
  0.018  -0.052   0.025  -0.027   0.077  -0.037   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.009  -0.007   0.005   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.022  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.007   0.010  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.013
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.011
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.963   0.031   6.021
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.476   0.000   0.884
   19        0.408   0.475   0.000   0.883
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.884
   22        0.408   0.476   0.000   0.884
   23        0.409   0.477   0.000   0.886
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.477   0.000   0.886
   27        0.409   0.478   0.000   0.887
   28        0.408   0.476   0.000   0.884
   29        0.408   0.476   0.000   0.884
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.045   0.000   1.714
   33        0.669   1.042   0.000   1.711
   34        0.670   1.046   0.000   1.717
   35        0.667   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.715
   38        0.669   1.044   0.000   1.713
   39        0.670   1.045   0.000   1.715
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.044   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.713
   47        0.669   1.043   0.000   1.712
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.670   1.044   0.000   1.714
   53        0.673   1.052   0.000   1.725
   54        0.670   1.044   0.000   1.714
   55        0.671   1.044   0.000   1.715
   56        0.671   1.045   0.000   1.716
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.713
   59        0.671   1.046   0.000   1.717
   60        0.671   1.044   0.000   1.715
   61        0.670   1.044   0.000   1.714
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.715
   64        0.675   1.050   0.000   1.724
   65        0.673   1.047   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.671   1.041   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.043   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.043   0.000   1.715
   76        0.672   1.042   0.000   1.714
   77        0.672   1.042   0.000   1.714
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.250
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.250
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.701   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.292
   97        1.552   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.735   0.000   5.285
  106        1.551   3.732   0.000   5.283
  107        1.551   3.736   0.000   5.287
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.551   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.258
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.261
  118        1.552   3.707   0.000   5.258
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.259
  121        1.551   3.705   0.000   5.256
  122        1.552   3.706   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.705   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.753   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.752   0.000   5.302
  141        1.550   3.753   0.000   5.302
  142        1.551   3.755   0.000   5.306
  143        1.550   3.755   0.000   5.305
  144        1.558   3.634   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.243
  148        1.553   3.691   0.000   5.243
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.244
  153        1.553   3.691   0.000   5.244
  154        1.554   3.692   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.244
  157        1.553   3.692   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.734   0.000   5.288
  162        1.555   3.732   0.000   5.288
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.287
  165        1.555   3.734   0.000   5.289
  166        1.555   3.733   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.733   0.000   5.288
  174        1.555   3.734   0.000   5.288
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.252
  178        1.557   3.640   0.000   5.197
  179        1.554   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.252
  182        1.554   3.698   0.000   5.251
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.252
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.700   0.000   5.253
  188        1.553   3.698   0.000   5.251
  189        1.553   3.697   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.553   3.738   0.000   5.291
  195        1.554   3.741   0.000   5.295
  196        1.553   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.295
  199        1.554   3.742   0.000   5.296
  200        1.554   3.742   0.000   5.296
  201        1.553   3.744   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.741   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.740   0.000   5.293
  207        1.554   3.741   0.000   5.294
  208        0.454   0.688   5.978   7.120
--------------------------------------------------
tot        237.894 629.212   6.420 873.526



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.064
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.011   0.000   0.015
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.702
--------------------------------------------------
tot          0.038   0.197   2.645   2.881

    FORLOC:  cpu time      0.0166: real time      0.0166
    FORHF :  cpu time    151.4285: real time    152.1879
    FORNL :  cpu time      0.6901: real time      0.6932
    STRESS:  cpu time      2.0322: real time      2.0426
    FORCOR:  cpu time      0.0305: real time      0.0306
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14300.57081-13302.54285-14468.70751   375.27291  -304.61759   959.82874
  Hartree  8853.97685  9796.41193  8749.87330   242.35131  -201.15167   752.51988
  E(xc)   -3237.55630 -3233.97947 -3237.01783    -1.07995     0.17758     0.07696
  Local  -10614.33585-12529.38096-10326.84962  -619.73879   507.60388 -1709.05520
  n-local  -222.46036  -279.35911  -247.55731    13.68870    -0.49775    -1.54259
  augment   747.43626   752.25715   751.00969    -2.15621     0.30321    -0.57187
  Kinetic 19503.53553 19513.29233 19522.80385    -1.60833    13.62661    -1.67691
  Fock    -3108.57769 -3102.96614 -3108.35701    -1.14430    -1.16667     0.34972
  -------------------------------------------------------------------------------------
  Total     -78.64590   -86.36064   -64.89597     5.58534    14.27759    -0.07127
  in kB     -41.57542   -45.65375   -34.30665     2.95264     7.54772    -0.03768
  external pressure =      -40.51 kB  Pullay stress =        0.00 kB


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.406E+01 -.227E+02 0.348E+02   -.432E+01 0.225E+02 -.343E+02   0.211E+00 0.163E+00 -.405E+00
   -.125E+01 -.135E+02 0.242E+02   0.933E+00 0.131E+02 -.238E+02   0.247E+00 0.314E+00 -.338E+00
   -.625E+01 0.140E+02 0.421E+02   0.610E+01 -.143E+02 -.414E+02   0.111E+00 0.297E+00 -.505E+00
   0.103E+01 -.116E+02 0.365E+02   -.129E+01 0.112E+02 -.359E+02   0.211E+00 0.302E+00 -.453E+00
   0.145E+01 -.121E+02 0.362E+02   -.172E+01 0.117E+02 -.356E+02   0.210E+00 0.248E+00 -.441E+00
   0.380E+01 -.713E+01 0.300E+02   -.408E+01 0.683E+01 -.294E+02   0.214E+00 0.240E+00 -.434E+00
   0.536E+01 -.562E+01 0.351E+02   -.568E+01 0.528E+01 -.346E+02   0.250E+00 0.268E+00 -.437E+00
   0.335E+01 -.911E+01 0.341E+02   -.366E+01 0.880E+01 -.336E+02   0.239E+00 0.250E+00 -.436E+00
   0.868E+00 0.567E+01 -.337E+02   -.647E+00 -.531E+01 0.331E+02   -.174E+00 -.282E+00 0.482E+00
   0.235E+00 0.102E+02 -.344E+02   -.172E-01 -.988E+01 0.339E+02   -.169E+00 -.239E+00 0.438E+00
   -.342E+01 0.150E+02 -.331E+02   0.366E+01 -.147E+02 0.325E+02   -.187E+00 -.259E+00 0.471E+00
   -.165E+01 0.970E+01 -.312E+02   0.195E+01 -.937E+01 0.307E+02   -.227E+00 -.257E+00 0.426E+00
   -.539E+01 0.302E+01 -.307E+02   0.570E+01 -.271E+01 0.302E+02   -.242E+00 -.236E+00 0.437E+00
   -.172E+02 0.204E+02 -.704E+02   0.172E+02 -.199E+02 0.694E+02   -.263E-02 -.386E+00 0.797E+00
   -.770E+00 0.120E+02 -.348E+02   0.109E+01 -.117E+02 0.342E+02   -.245E+00 -.264E+00 0.444E+00
   -.352E+01 0.670E+01 -.328E+02   0.379E+01 -.637E+01 0.322E+02   -.204E+00 -.255E+00 0.424E+00
   -.168E+02 -.380E+01 -.639E+01   0.158E+02 0.355E+01 0.555E+01   0.113E+01 0.299E+00 0.883E+00
   -.143E+02 -.743E+01 -.548E+01   0.134E+02 0.668E+01 0.467E+01   0.975E+00 0.838E+00 0.846E+00
   -.141E+02 -.690E+01 -.568E+01   0.132E+02 0.609E+01 0.491E+01   0.915E+00 0.892E+00 0.792E+00
   -.116E+02 -.764E+01 -.229E+01   0.112E+02 0.689E+01 0.180E+01   0.472E+00 0.840E+00 0.498E+00
   -.127E+02 -.690E+01 -.685E+01   0.119E+02 0.622E+01 0.596E+01   0.879E+00 0.759E+00 0.911E+00
   -.138E+02 -.651E+01 -.499E+01   0.129E+02 0.574E+01 0.415E+01   0.929E+00 0.850E+00 0.870E+00
   -.135E+02 -.690E+01 -.533E+01   0.126E+02 0.615E+01 0.459E+01   0.976E+00 0.833E+00 0.768E+00
   0.144E+02 0.768E+01 0.573E+01   -.135E+02 -.692E+01 -.486E+01   -.936E+00 -.849E+00 -.915E+00
   0.137E+02 0.572E+01 0.541E+01   -.128E+02 -.494E+01 -.466E+01   -.910E+00 -.864E+00 -.773E+00
   0.156E+02 0.596E+01 0.100E+02   -.148E+02 -.533E+01 -.932E+01   -.825E+00 -.716E+00 -.698E+00
   0.147E+02 0.100E+02 0.633E+01   -.138E+02 -.911E+01 -.542E+01   -.908E+00 -.992E+00 -.948E+00
   0.139E+02 0.710E+01 0.472E+01   -.129E+02 -.636E+01 -.397E+01   -.991E+00 -.831E+00 -.773E+00
   0.129E+02 0.131E+01 0.259E+01   -.120E+02 -.606E+00 -.175E+01   -.972E+00 -.785E+00 -.882E+00
   0.133E+02 0.757E+01 0.544E+01   -.124E+02 -.680E+01 -.475E+01   -.955E+00 -.859E+00 -.707E+00
   0.134E+02 0.894E+01 0.347E+01   -.124E+02 -.831E+01 -.268E+01   -.102E+01 -.700E+00 -.826E+00
   -.217E+02 -.145E+02 -.216E+02   0.237E+02 0.147E+02 0.210E+02   -.198E+01 -.191E+00 0.576E+00
   -.183E+02 -.181E+02 -.236E+02   0.204E+02 0.184E+02 0.228E+02   -.210E+01 -.351E+00 0.794E+00
   -.253E+02 -.116E+02 -.157E+02   0.273E+02 0.118E+02 0.152E+02   -.193E+01 -.268E+00 0.556E+00
   -.219E+02 -.676E+01 -.247E+02   0.240E+02 0.696E+01 0.240E+02   -.206E+01 -.196E+00 0.667E+00
   -.209E+02 -.121E+02 -.216E+02   0.229E+02 0.124E+02 0.209E+02   -.196E+01 -.232E+00 0.735E+00
   -.207E+02 -.149E+02 -.193E+02   0.228E+02 0.153E+02 0.188E+02   -.205E+01 -.379E+00 0.562E+00
   -.194E+02 -.134E+02 -.192E+02   0.214E+02 0.137E+02 0.185E+02   -.194E+01 -.284E+00 0.725E+00
   -.194E+02 -.109E+02 -.201E+02   0.216E+02 0.112E+02 0.195E+02   -.205E+01 -.323E+00 0.623E+00
   0.270E+02 0.843E+01 0.191E+02   -.296E+02 -.901E+01 -.187E+02   0.251E+01 0.564E+00 -.441E+00
   0.224E+02 0.130E+02 0.212E+02   -.244E+02 -.132E+02 -.204E+02   0.199E+01 0.219E+00 -.839E+00
   0.213E+02 0.147E+02 0.217E+02   -.233E+02 -.150E+02 -.211E+02   0.197E+01 0.243E+00 -.669E+00
   0.208E+02 0.142E+02 0.199E+02   -.228E+02 -.144E+02 -.194E+02   0.198E+01 0.244E+00 -.518E+00
   -.530E+00 0.106E+02 0.249E+02   -.246E+01 -.113E+02 -.237E+02   0.293E+01 0.735E+00 -.115E+01
   0.211E+02 0.119E+02 0.196E+02   -.230E+02 -.122E+02 -.190E+02   0.188E+01 0.308E+00 -.584E+00
   0.208E+02 0.119E+02 0.213E+02   -.229E+02 -.121E+02 -.206E+02   0.199E+01 0.248E+00 -.688E+00
   0.208E+02 0.133E+02 0.198E+02   -.229E+02 -.136E+02 -.192E+02   0.204E+01 0.279E+00 -.637E+00
   -.847E+01 0.462E+01 -.271E+02   0.109E+02 -.474E+01 0.245E+02   -.243E+01 0.110E+00 0.259E+01
   0.699E+01 0.235E+01 -.404E+02   -.383E+01 -.288E+01 0.377E+02   -.310E+01 0.508E+00 0.260E+01
   -.106E+02 0.134E+02 -.287E+02   0.129E+02 -.131E+02 0.259E+02   -.227E+01 -.317E+00 0.274E+01
   -.100E+02 0.999E+01 -.307E+02   0.123E+02 -.976E+01 0.277E+02   -.222E+01 -.238E+00 0.300E+01
   -.937E+01 0.821E+01 -.295E+02   0.116E+02 -.802E+01 0.268E+02   -.221E+01 -.190E+00 0.275E+01
   -.139E+02 0.873E+01 -.339E+02   0.157E+02 -.857E+01 0.305E+02   -.177E+01 -.153E+00 0.336E+01
   -.702E+01 0.112E+02 -.290E+02   0.941E+01 -.110E+02 0.261E+02   -.234E+01 -.265E+00 0.283E+01
   -.875E+01 0.110E+02 -.284E+02   0.110E+02 -.106E+02 0.256E+02   -.221E+01 -.374E+00 0.274E+01
   0.123E+02 -.144E+02 0.307E+02   -.146E+02 0.141E+02 -.278E+02   0.231E+01 0.317E+00 -.283E+01
   0.101E+02 -.101E+02 0.267E+02   -.125E+02 0.986E+01 -.240E+02   0.226E+01 0.216E+00 -.269E+01
   0.970E+01 -.459E+01 0.301E+02   -.121E+02 0.411E+01 -.272E+02   0.233E+01 0.508E+00 -.293E+01
   0.948E+01 -.102E+02 0.312E+02   -.118E+02 0.991E+01 -.285E+02   0.225E+01 0.318E+00 -.267E+01
   0.373E+01 -.185E+02 0.292E+02   -.604E+01 0.180E+02 -.265E+02   0.227E+01 0.524E+00 -.269E+01
   0.873E+01 -.907E+01 0.279E+02   -.111E+02 0.882E+01 -.251E+02   0.231E+01 0.255E+00 -.280E+01
   0.927E+01 -.721E+01 0.301E+02   -.115E+02 0.696E+01 -.273E+02   0.216E+01 0.263E+00 -.281E+01
   0.903E+01 -.101E+02 0.306E+02   -.113E+02 0.983E+01 -.277E+02   0.220E+01 0.319E+00 -.293E+01
   0.358E+01 -.259E+02 0.587E+01   -.660E+01 0.242E+02 -.374E+01   0.297E+01 0.171E+01 -.210E+01
   -.250E+01 -.130E+02 -.167E+02   -.105E+01 0.111E+02 0.190E+02   0.350E+01 0.188E+01 -.230E+01
   -.155E+01 -.182E+02 -.138E+02   -.187E+01 0.161E+02 0.159E+02   0.335E+01 0.206E+01 -.197E+01
   -.186E+01 -.210E+02 -.131E+02   -.178E+01 0.187E+02 0.152E+02   0.358E+01 0.224E+01 -.204E+01
   -.902E+00 -.214E+02 -.129E+02   -.245E+01 0.193E+02 0.149E+02   0.330E+01 0.214E+01 -.195E+01
   0.585E+00 -.186E+02 -.149E+02   -.398E+01 0.164E+02 0.169E+02   0.332E+01 0.215E+01 -.203E+01
   -.400E+00 -.178E+02 -.130E+02   -.310E+01 0.157E+02 0.150E+02   0.344E+01 0.208E+01 -.202E+01
   -.413E-01 -.214E+02 -.133E+02   -.338E+01 0.192E+02 0.153E+02   0.337E+01 0.216E+01 -.197E+01
   0.233E+01 0.188E+02 0.144E+02   0.115E+01 -.166E+02 -.164E+02   -.342E+01 -.210E+01 0.197E+01
   0.256E+00 0.186E+02 0.122E+02   0.315E+01 -.164E+02 -.142E+02   -.334E+01 -.219E+01 0.197E+01
   0.147E+02 0.330E+02 0.229E+02   -.115E+02 -.306E+02 -.249E+02   -.319E+01 -.240E+01 0.194E+01
   0.944E+00 0.194E+02 0.132E+02   0.251E+01 -.175E+02 -.152E+02   -.340E+01 -.189E+01 0.201E+01
   -.992E-01 0.175E+02 0.148E+02   0.356E+01 -.154E+02 -.168E+02   -.340E+01 -.210E+01 0.203E+01
   0.622E+00 0.189E+02 0.933E+01   0.287E+01 -.168E+02 -.114E+02   -.344E+01 -.209E+01 0.206E+01
   -.265E+01 0.242E+02 0.170E+02   0.585E+01 -.218E+02 -.188E+02   -.313E+01 -.234E+01 0.178E+01
   0.670E+00 0.201E+02 0.144E+02   0.271E+01 -.178E+02 -.164E+02   -.332E+01 -.227E+01 0.194E+01
   0.696E+02 0.670E+02 -.182E+02   -.825E+02 -.797E+02 0.254E+02   0.105E+02 0.104E+02 -.584E+01
   0.665E+02 0.675E+02 -.187E+02   -.793E+02 -.802E+02 0.250E+02   0.104E+02 0.104E+02 -.510E+01
   0.658E+02 0.696E+02 -.158E+02   -.786E+02 -.821E+02 0.222E+02   0.104E+02 0.102E+02 -.521E+01
   0.657E+02 0.690E+02 -.186E+02   -.786E+02 -.816E+02 0.250E+02   0.104E+02 0.103E+02 -.523E+01
   -.262E+02 0.923E+02 -.350E+02   0.101E+02 -.105E+03 0.426E+02   0.132E+02 0.105E+02 -.618E+01
   0.631E+02 0.669E+02 -.190E+02   -.758E+02 -.796E+02 0.255E+02   0.102E+02 0.104E+02 -.531E+01
   0.654E+02 0.654E+02 -.181E+02   -.783E+02 -.781E+02 0.246E+02   0.105E+02 0.103E+02 -.530E+01
   0.654E+02 0.682E+02 -.196E+02   -.784E+02 -.807E+02 0.261E+02   0.105E+02 0.102E+02 -.522E+01
   -.666E+02 -.686E+02 0.152E+02   0.795E+02 0.812E+02 -.215E+02   -.105E+02 -.103E+02 0.514E+01
   -.645E+02 -.772E+02 0.141E+02   0.776E+02 0.894E+02 -.206E+02   -.106E+02 -.993E+01 0.527E+01
   -.699E+02 -.662E+02 0.188E+02   0.829E+02 0.784E+02 -.250E+02   -.105E+02 -.100E+02 0.507E+01
   -.693E+02 -.554E+02 0.888E+01   0.822E+02 0.679E+02 -.150E+02   -.105E+02 -.102E+02 0.495E+01
   -.649E+02 -.653E+02 0.171E+02   0.777E+02 0.779E+02 -.235E+02   -.104E+02 -.102E+02 0.520E+01
   -.647E+02 -.734E+02 0.213E+02   0.774E+02 0.866E+02 -.278E+02   -.103E+02 -.108E+02 0.537E+01
   -.620E+02 -.713E+02 0.239E+02   0.747E+02 0.842E+02 -.307E+02   -.103E+02 -.105E+02 0.555E+01
   -.633E+02 -.644E+02 0.198E+02   0.762E+02 0.769E+02 -.266E+02   -.104E+02 -.102E+02 0.550E+01
   -.294E+02 -.595E+02 -.838E+02   0.361E+02 0.673E+02 0.999E+02   -.544E+01 -.634E+01 -.130E+02
   -.121E+02 -.521E+02 -.110E+03   0.161E+02 0.607E+02 0.128E+03   -.326E+01 -.703E+01 -.143E+02
   -.362E+02 -.446E+02 -.899E+02   0.436E+02 0.523E+02 0.105E+03   -.603E+01 -.623E+01 -.126E+02
   -.334E+02 -.495E+02 -.899E+02   0.405E+02 0.572E+02 0.105E+03   -.582E+01 -.624E+01 -.126E+02
   -.324E+02 -.518E+02 -.919E+02   0.394E+02 0.596E+02 0.108E+03   -.572E+01 -.631E+01 -.128E+02
   -.347E+02 -.458E+02 -.940E+02   0.422E+02 0.531E+02 0.110E+03   -.613E+01 -.593E+01 -.127E+02
   -.292E+02 -.459E+02 -.900E+02   0.362E+02 0.537E+02 0.106E+03   -.569E+01 -.627E+01 -.127E+02
   -.333E+02 -.483E+02 -.881E+02   0.408E+02 0.557E+02 0.103E+03   -.611E+01 -.604E+01 -.124E+02
   0.365E+02 0.452E+02 0.929E+02   -.437E+02 -.529E+02 -.108E+03   0.590E+01 0.620E+01 0.127E+02
   0.321E+02 0.478E+02 0.875E+02   -.390E+02 -.555E+02 -.103E+03   0.560E+01 0.631E+01 0.128E+02
   0.399E+02 0.621E+02 0.920E+02   -.472E+02 -.701E+02 -.107E+03   0.599E+01 0.651E+01 0.122E+02
   0.359E+02 0.479E+02 0.915E+02   -.436E+02 -.555E+02 -.107E+03   0.626E+01 0.612E+01 0.126E+02
   0.280E+02 0.407E+02 0.928E+02   -.351E+02 -.484E+02 -.108E+03   0.574E+01 0.623E+01 0.124E+02
   0.325E+02 0.498E+02 0.848E+02   -.397E+02 -.575E+02 -.100E+03   0.592E+01 0.624E+01 0.126E+02
   0.306E+02 0.536E+02 0.935E+02   -.378E+02 -.612E+02 -.109E+03   0.584E+01 0.617E+01 0.126E+02
   0.318E+02 0.484E+02 0.927E+02   -.389E+02 -.562E+02 -.108E+03   0.581E+01 0.630E+01 0.128E+02
   -.107E+03 -.496E+01 0.749E+01   0.124E+03 0.661E+01 -.102E+02   -.141E+02 -.136E+01 0.215E+01
   -.598E+02 -.105E+01 -.874E+02   0.813E+02 -.358E+00 0.855E+02   -.175E+02 0.116E+01 0.161E+01
   -.106E+03 0.513E-01 0.915E+01   0.123E+03 0.170E+01 -.122E+02   -.138E+02 -.144E+01 0.245E+01
   -.105E+03 -.259E+01 0.934E+01   0.122E+03 0.426E+01 -.124E+02   -.138E+02 -.136E+01 0.241E+01
   -.103E+03 -.294E+01 0.806E+01   0.120E+03 0.429E+01 -.109E+02   -.140E+02 -.110E+01 0.227E+01
   -.104E+03 -.304E+01 0.969E+01   0.122E+03 0.450E+01 -.126E+02   -.144E+02 -.120E+01 0.229E+01
   -.101E+03 -.135E+00 0.101E+02   0.119E+03 0.156E+01 -.129E+02   -.140E+02 -.116E+01 0.226E+01
   -.103E+03 -.183E+01 0.112E+02   0.120E+03 0.356E+01 -.143E+02   -.138E+02 -.141E+01 0.249E+01
   0.106E+03 -.154E+01 -.723E+01   -.123E+03 -.179E-01 0.102E+02   0.140E+02 0.127E+01 -.241E+01
   0.105E+03 0.237E+01 -.115E+02   -.122E+03 -.380E+01 0.145E+02   0.138E+02 0.117E+01 -.244E+01
   0.106E+03 0.800E+01 -.100E+02   -.123E+03 -.958E+01 0.132E+02   0.138E+02 0.130E+01 -.251E+01
   0.105E+03 0.257E+01 -.523E+01   -.122E+03 -.431E+01 0.833E+01   0.136E+02 0.143E+01 -.248E+01
   0.965E+02 -.129E+02 -.129E+02   -.114E+03 0.108E+02 0.157E+02   0.140E+02 0.169E+01 -.223E+01
   0.103E+03 0.293E+01 -.119E+02   -.120E+03 -.449E+01 0.150E+02   0.137E+02 0.128E+01 -.247E+01
   0.101E+03 0.780E+01 -.837E+01   -.119E+03 -.923E+01 0.111E+02   0.141E+02 0.117E+01 -.224E+01
   0.102E+03 0.188E+01 -.872E+01   -.120E+03 -.328E+01 0.116E+02   0.140E+02 0.114E+01 -.233E+01
   -.702E+02 -.297E+02 -.277E+02   0.780E+02 0.346E+02 0.348E+02   -.631E+01 -.397E+01 -.574E+01
   -.641E+02 -.193E+02 -.552E+02   0.715E+02 0.245E+02 0.620E+02   -.604E+01 -.426E+01 -.558E+01
   -.638E+02 -.245E+02 -.501E+02   0.712E+02 0.288E+02 0.579E+02   -.600E+01 -.348E+01 -.640E+01
   -.627E+02 -.299E+02 -.501E+02   0.704E+02 0.345E+02 0.578E+02   -.628E+01 -.379E+01 -.631E+01
   -.622E+02 -.271E+02 -.478E+02   0.698E+02 0.315E+02 0.557E+02   -.618E+01 -.357E+01 -.642E+01
   -.619E+02 -.199E+02 -.515E+02   0.695E+02 0.238E+02 0.600E+02   -.615E+01 -.318E+01 -.695E+01
   -.619E+02 -.226E+02 -.493E+02   0.693E+02 0.269E+02 0.570E+02   -.604E+01 -.357E+01 -.630E+01
   -.619E+02 -.248E+02 -.513E+02   0.692E+02 0.285E+02 0.600E+02   -.591E+01 -.303E+01 -.705E+01
   0.639E+02 0.247E+02 0.510E+02   -.713E+02 -.289E+02 -.590E+02   0.603E+01 0.337E+01 0.650E+01
   0.622E+02 0.260E+02 0.470E+02   -.698E+02 -.308E+02 -.548E+02   0.622E+01 0.387E+01 0.631E+01
   0.839E+02 0.261E+02 0.556E+02   -.923E+02 -.296E+02 -.640E+02   0.680E+01 0.288E+01 0.678E+01
   0.635E+02 0.249E+02 0.478E+02   -.707E+02 -.290E+02 -.557E+02   0.586E+01 0.337E+01 0.639E+01
   0.622E+02 0.219E+02 0.512E+02   -.697E+02 -.263E+02 -.591E+02   0.612E+01 0.360E+01 0.644E+01
   0.633E+02 0.239E+02 0.457E+02   -.707E+02 -.282E+02 -.536E+02   0.602E+01 0.357E+01 0.644E+01
   0.511E+02 0.263E+02 0.564E+02   -.588E+02 -.299E+02 -.645E+02   0.619E+01 0.292E+01 0.661E+01
   0.620E+02 0.238E+02 0.489E+02   -.695E+02 -.281E+02 -.566E+02   0.606E+01 0.351E+01 0.632E+01
   -.847E+00 -.155E+03 -.191E+02   0.421E+01 0.168E+03 0.390E+02   -.273E+01 -.109E+02 -.162E+02
   -.677E+01 -.700E+02 -.942E+02   0.769E+01 0.834E+02 0.113E+03   -.743E+00 -.109E+02 -.156E+02
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   0.250E+01 -.769E+02 -.892E+02   -.226E+01 0.906E+02 0.108E+03   -.195E+00 -.112E+02 -.156E+02
   0.184E+01 0.749E+02 0.896E+02   -.236E+01 -.884E+02 -.109E+03   0.416E+00 0.110E+02 0.154E+02
   -.851E+00 0.714E+02 0.878E+02   0.335E+00 -.848E+02 -.107E+03   0.416E+00 0.109E+02 0.156E+02
   0.716E+01 0.826E+02 0.993E+02   -.819E+01 -.965E+02 -.119E+03   0.836E+00 0.114E+02 0.158E+02
   -.254E+00 0.776E+02 0.898E+02   -.957E-01 -.913E+02 -.109E+03   0.272E+00 0.111E+02 0.155E+02
   0.291E+00 0.738E+02 0.903E+02   -.113E+01 -.873E+02 -.109E+03   0.677E+00 0.110E+02 0.155E+02
   -.380E+01 0.674E+02 0.775E+02   0.329E+01 -.809E+02 -.965E+02   0.409E+00 0.110E+02 0.154E+02
   -.182E+00 0.779E+02 0.916E+02   -.393E+00 -.913E+02 -.111E+03   0.469E+00 0.109E+02 0.154E+02
   0.105E+01 0.754E+02 0.890E+02   -.174E+01 -.886E+02 -.108E+03   0.562E+00 0.107E+02 0.156E+02
   0.902E+01 0.754E+01 -.153E+03   -.138E+02 -.840E+01 0.178E+03   0.387E+01 0.685E+00 -.199E+02
   0.178E+02 -.189E+01 -.156E+03   -.228E+02 0.171E+01 0.180E+03   0.410E+01 0.145E+00 -.188E+02
   0.643E+01 0.158E+02 -.150E+03   -.117E+02 -.165E+02 0.175E+03   0.428E+01 0.547E+00 -.202E+02
   0.854E+01 0.142E+02 -.153E+03   -.135E+02 -.149E+02 0.177E+03   0.406E+01 0.520E+00 -.195E+02
   0.956E+01 0.994E+01 -.153E+03   -.143E+02 -.107E+02 0.178E+03   0.384E+01 0.587E+00 -.198E+02
   0.681E+01 0.828E+01 -.153E+03   -.108E+02 -.907E+01 0.178E+03   0.321E+01 0.646E+00 -.198E+02
   0.128E+02 0.117E+02 -.150E+03   -.175E+02 -.124E+02 0.174E+03   0.385E+01 0.536E+00 -.197E+02
   0.124E+02 0.127E+02 -.152E+03   -.174E+02 -.135E+02 0.176E+03   0.406E+01 0.666E+00 -.199E+02
   -.191E+00 -.186E+02 0.154E+03   0.510E+01 0.194E+02 -.179E+03   -.399E+01 -.648E+00 0.197E+02
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   -.113E+02 -.545E+01 0.154E+03   0.164E+02 0.620E+01 -.178E+03   -.415E+01 -.596E+00 0.198E+02
   -.954E+01 -.980E+01 0.155E+03   0.143E+02 0.105E+02 -.180E+03   -.387E+01 -.529E+00 0.201E+02
   -.272E+02 -.208E+02 0.159E+03   0.319E+02 0.215E+02 -.184E+03   -.387E+01 -.592E+00 0.201E+02
   -.901E+01 -.992E+01 0.150E+03   0.136E+02 0.107E+02 -.175E+03   -.369E+01 -.646E+00 0.198E+02
   -.101E+02 -.888E+01 0.153E+03   0.149E+02 0.968E+01 -.178E+03   -.394E+01 -.645E+00 0.197E+02
   -.115E+02 -.103E+02 0.152E+03   0.165E+02 0.110E+02 -.177E+03   -.409E+01 -.519E+00 0.198E+02
   -.111E+03 0.430E+02 -.391E+01   0.131E+03 -.495E+02 0.729E+01   -.163E+02 0.528E+01 -.273E+01
   -.112E+03 0.423E+02 -.735E+01   0.132E+03 -.486E+02 0.108E+02   -.162E+02 0.516E+01 -.279E+01
   -.660E+02 0.126E+03 0.479E+02   0.870E+02 -.131E+03 -.447E+02   -.171E+02 0.439E+01 -.261E+01
   -.114E+03 0.465E+02 -.451E+01   0.134E+03 -.532E+02 0.800E+01   -.162E+02 0.550E+01 -.282E+01
   -.113E+03 0.437E+02 -.227E+01   0.133E+03 -.501E+02 0.545E+01   -.163E+02 0.515E+01 -.257E+01
   -.111E+03 0.454E+02 -.686E+01   0.131E+03 -.519E+02 0.103E+02   -.163E+02 0.530E+01 -.277E+01
   -.114E+03 0.484E+02 -.210E+01   0.134E+03 -.550E+02 0.539E+01   -.165E+02 0.541E+01 -.265E+01
   -.111E+03 0.451E+02 -.468E+01   0.131E+03 -.516E+02 0.803E+01   -.163E+02 0.533E+01 -.270E+01
   0.120E+03 -.501E+02 0.169E+02   -.141E+03 0.560E+02 -.194E+02   0.165E+02 -.482E+01 0.201E+01
   0.114E+03 -.384E+02 0.274E+01   -.134E+03 0.446E+02 -.588E+01   0.164E+02 -.505E+01 0.253E+01
   0.112E+03 -.434E+02 0.391E+01   -.132E+03 0.499E+02 -.717E+01   0.163E+02 -.528E+01 0.263E+01
   0.111E+03 -.462E+02 0.414E+01   -.131E+03 0.526E+02 -.754E+01   0.163E+02 -.523E+01 0.275E+01
   0.110E+03 -.465E+02 0.703E+01   -.130E+03 0.529E+02 -.105E+02   0.163E+02 -.523E+01 0.280E+01
   0.109E+03 -.421E+02 0.391E+00   -.129E+03 0.488E+02 -.422E+01   0.161E+02 -.550E+01 0.309E+01
   0.113E+03 -.438E+02 0.352E+01   -.133E+03 0.501E+02 -.670E+01   0.163E+02 -.515E+01 0.257E+01
   0.112E+03 -.495E+02 0.401E+01   -.132E+03 0.560E+02 -.763E+01   0.162E+02 -.526E+01 0.293E+01
   -.713E+02 -.579E+02 0.773E+02   0.851E+02 0.645E+02 -.908E+02   -.112E+02 -.535E+01 0.110E+02
   -.753E+02 -.495E+02 0.744E+02   0.890E+02 0.558E+02 -.879E+02   -.111E+02 -.513E+01 0.110E+02
   -.756E+02 -.357E+02 0.772E+02   0.894E+02 0.426E+02 -.907E+02   -.113E+02 -.557E+01 0.109E+02
   -.784E+02 -.463E+02 0.838E+02   0.923E+02 0.522E+02 -.976E+02   -.113E+02 -.478E+01 0.112E+02
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   -.757E+02 -.468E+02 0.765E+02   0.893E+02 0.532E+02 -.902E+02   -.111E+02 -.516E+01 0.111E+02
   -.738E+02 -.459E+02 0.765E+02   0.873E+02 0.525E+02 -.897E+02   -.110E+02 -.537E+01 0.107E+02
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   0.858E+02 0.468E+02 -.750E+02   -.985E+02 -.535E+02 0.868E+02   0.103E+02 0.544E+01 -.960E+01
   0.748E+02 0.521E+02 -.771E+02   -.885E+02 -.585E+02 0.906E+02   0.111E+02 0.519E+01 -.109E+02
   0.750E+02 0.514E+02 -.769E+02   -.887E+02 -.581E+02 0.904E+02   0.111E+02 0.550E+01 -.110E+02
   0.749E+02 0.465E+02 -.779E+02   -.885E+02 -.530E+02 0.913E+02   0.111E+02 0.527E+01 -.109E+02
   0.602E+02 0.468E+02 -.817E+02   -.743E+02 -.533E+02 0.948E+02   0.114E+02 0.526E+01 -.106E+02
   0.763E+02 0.500E+02 -.777E+02   -.900E+02 -.564E+02 0.911E+02   0.111E+02 0.521E+01 -.109E+02
   0.765E+02 0.484E+02 -.776E+02   -.902E+02 -.551E+02 0.912E+02   0.111E+02 0.539E+01 -.110E+02
   -.289E+02 -.300E+02 -.147E+02   0.289E+02 0.286E+02 0.140E+02   0.166E+00 0.132E+01 0.881E+00
 -----------------------------------------------------------------------------------------------
   0.181E+01 -.245E+01 0.279E+01   -.156E-12 0.110E-12 0.179E-12   -.146E+01 0.220E+01 -.229E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59656      2.64039      4.99015         0.008288      0.000240     -0.002107
      1.59354     -1.04709     11.89619        -0.000391     -0.002083     -0.001872
      1.79971     10.15271      5.00905         0.003601     -0.001667      0.007894
     -0.18941      6.47209     11.88564         0.002213     -0.002541     -0.003533
     10.91351      2.61503      5.00692        -0.000278      0.001270      0.003072
      8.92680     -1.03856     11.88227        -0.000636      0.002392     -0.002202
      9.10251     10.11750      5.01718         0.000634      0.002328      0.000189
      7.12048      6.48109     11.86492        -0.001570      0.002418     -0.000498
     -0.05215      1.26432      1.86137        -0.000759      0.000862      0.002553
     -2.02208     -2.40772      8.75915        -0.000766      0.000891     -0.000154
     -1.86057      8.76494      1.86767        -0.002793     -0.001485     -0.005136
     -3.82827      5.12465      8.75087         0.002644     -0.003667     -0.001463
      7.28071      1.24312      1.88933        -0.002125      0.002940      0.001297
      5.31124     -2.36745      8.72464         0.004784     -0.001447     -0.003957
      5.48190      8.77360      1.86670        -0.000420      0.004109     -0.000218
      3.48420      5.11806      8.75608         0.000727      0.001018     -0.000755
      1.86034     -5.26951     12.34218         0.004468      0.008272      0.000988
      2.04155      5.94866      5.45381         0.002600      0.003521      0.001118
      0.05570      2.29586     12.32542         0.013090     -0.000217     -0.003216
     11.18895     -1.58753      5.45158        -0.011226      0.008642      0.002599
      9.17872     -5.23914     12.33122         0.003194      0.002169     -0.008019
      9.36965      5.94398      5.45242         0.000198      0.000546     -0.006090
      7.37990      2.27800     12.33359        -0.000799      0.000267      0.000841
     -0.30280      5.45539      1.42276        -0.000526     -0.006385     -0.003966
     -2.27879      1.81570      8.30980        -0.001223      0.000088      0.003267
     -2.12337     12.95948      1.40342        -0.000406     -0.013174      0.018465
     -4.10118      9.29648      8.31131         0.001140     -0.000803      0.001248
      7.01752      5.44789      1.43384         0.008312     -0.002832     -0.000035
      5.04209      1.78570      8.30907         0.006069      0.001152     -0.000974
      5.22461     12.95939      1.42044         0.000083     -0.001867      0.005199
      3.22532      9.34240      8.30509         0.002536     -0.001916     -0.001641
      3.83069      5.38926      1.16375        -0.010353      0.011632      0.006668
      1.84841      1.73848      8.05106        -0.000438     -0.004880      0.004557
      2.03199     12.89077      1.14346        -0.004106     -0.001412      0.002221
      0.02991      9.28793      8.04526        -0.004274     -0.005564     -0.002780
     11.15717      5.38582      1.16813         0.000285      0.000666     -0.001918
      9.19506      1.74049      8.06812        -0.006077     -0.006181      0.000080
      9.34868     12.90980      1.15465         0.012207     -0.005567     -0.006097
      7.36378      9.23842      8.06140         0.007650     -0.003230      0.002210
     -0.29076     -1.50355      5.71040         0.020018     -0.005504     -0.002830
     -2.28150     -5.16805     12.57029         0.003964     -0.006591      0.001081
     -2.09149      6.01451      5.70924        -0.012432     -0.003974      0.001761
     -4.08341      2.33653     12.58389        -0.013743     -0.002514      0.001761
      7.11149     -1.50740      5.72786        -0.008484     -0.008056      0.004784
      5.04583     -5.17925     12.59679        -0.007753      0.009102     -0.003296
      5.22796      5.99913      5.71937        -0.002879     -0.004171      0.001110
      3.24518      2.34956     12.58385         0.012095      0.006660      0.009120
      3.77048      2.41245      1.04480         0.009087     -0.006616      0.001232
      1.76818     -1.26968      8.00977         0.015858     -0.006637      0.002199
      1.97285      9.92236      1.05695         0.008323     -0.008189     -0.015088
     -0.00909      6.29648      7.93987         0.011416     -0.007356      0.003655
     11.10673      2.40197      1.06661        -0.005611      0.003766      0.000961
      9.18927     -1.24300      7.96348        -0.005302      0.005353      0.008649
      9.30037      9.92438      1.05963        -0.001975      0.000243     -0.014492
      7.31866      6.26032      7.94481         0.008590      0.001439     -0.005206
     -0.23607      1.48028      5.81979        -0.007543      0.011776      0.008635
     -2.22339     -2.18710     12.68768        -0.010674      0.005385     -0.006725
     -2.05184      8.99631      5.81568        -0.014052      0.017310     -0.002712
     -4.02933      5.31134     12.68251        -0.004053     -0.007413     -0.008679
      7.10180      1.46543      5.83157         0.004727     -0.009359      0.002764
      5.09634     -2.19523     12.70120         0.009669      0.000456      0.000002
      5.27624      8.98483      5.82343        -0.009380      0.008282      0.005538
      3.29311      5.33167     12.68141         0.016127      0.003830     -0.012832
      3.63943     -0.20998      2.67473         0.008397     -0.002316     -0.008150
      1.61420     -3.86944      9.63997         0.000787     -0.000729     -0.006094
      1.83926      7.31404      2.72470        -0.007180     -0.007339     -0.003127
     -0.13486      3.67957      9.60359         0.003206     -0.008363      0.005765
     10.96142     -0.21028      2.72537         0.007281     -0.009069      0.008280
      8.99126     -3.85803      9.61644        -0.006728      0.000760     -0.022257
      9.16312      7.31268      2.72704         0.006970     -0.009774      0.007470
      7.18193      3.64764      9.61518         0.005364      0.000628      0.009146
     -0.09893      4.08937      4.15023        -0.000594      0.005897      0.000312
     -2.08301      0.42515     11.02512         0.006853      0.015821      0.005077
     -1.96329     11.59548      4.11743        -0.015167     -0.008816      0.015908
     -3.88903      7.92581     11.02887        -0.002923      0.000983     -0.007006
      7.22427      4.07919      4.15921         0.003408     -0.003334      0.019832
      5.23847      0.41573     11.03538        -0.001055      0.020985      0.016735
      5.46111     11.58883      4.14587         0.010569      0.001418      0.010385
      3.43454      7.94463     11.02260        -0.005474      0.007496     -0.016554
     -1.80483     -1.94686      5.85534        -0.007032      0.000710     -0.008853
     -3.80171     -5.61361     12.70280        -0.000811      0.008112      0.003148
     -3.61393      5.57411      5.83842         0.011847     -0.000433      0.000453
     -5.60525      1.89716     12.71756         0.004181      0.000345      0.002595
      5.60687     -1.96785      5.91598        -0.015502     -0.001321      0.001024
      3.52798     -5.63507     12.73125        -0.005788      0.004501      0.001397
      3.70449      5.56180      5.84885         0.004173      0.006202     -0.010179
      1.72125      1.91697     12.71471        -0.009210     -0.001633      0.004171
      5.35336      5.82900      1.03993        -0.007895     -0.003103     -0.005497
      3.37554      2.15867      7.92018         0.004777     -0.000394     -0.003638
      3.55677     13.32052      1.02687         0.012090      0.000160     -0.002806
      1.55560      9.72248      7.92570        -0.005817     -0.001714      0.002693
     12.67943      5.82752      1.03744        -0.001711     -0.006030      0.000032
     10.70845      2.20592      7.92687         0.005953      0.000135      0.001472
     10.86902     13.35415      1.01009        -0.007814     -0.007616      0.005831
      8.88642      9.67002      7.91894        -0.009033      0.000033     -0.001080
      3.87843      1.35093      2.25696        -0.005415      0.003787      0.002470
      1.79570     -2.28601      9.26515        -0.000120      0.001381     -0.005080
      2.10340      8.86855      2.27883        -0.006082      0.008204      0.000869
      0.12108      5.23928      9.16268         0.002219     -0.004344      0.002562
     11.22256      1.34982      2.29285        -0.003742     -0.006029      0.003818
      9.29414     -2.30550      9.18122        -0.006652     -0.003597      0.014004
      9.41834      8.87010      2.28373        -0.003837      0.011500     -0.002320
      7.45013      5.20018      9.16158        -0.005062      0.005701      0.006714
     -0.36138      2.53364      4.59648         0.003712     -0.002534      0.002787
     -2.33718     -1.13369     11.46298        -0.005412     -0.004591     -0.000993
     -2.20345     10.04396      4.58667         0.014610      0.004694      0.009329
     -4.16423      6.37171     11.46767        -0.001702      0.000129     -0.007158
      6.97407      2.52386      4.61224        -0.000456      0.012001     -0.001332
      4.97279     -1.13912     11.48014        -0.001601      0.003078     -0.006758
      5.17655     10.03750      4.59559         0.013824     -0.004767     -0.007442
      3.17205      6.38365     11.45402         0.001561     -0.006491      0.009974
      5.02638      2.31892      0.09327        -0.004120     -0.006516      0.008723
      3.08740     -1.43849      7.15203        -0.002861     -0.014245      0.002867
      3.21877      9.85588      0.08592         0.008640     -0.001661     -0.002681
      1.23659      6.21767      6.96938         0.003458      0.004837      0.001318
     12.35680      2.31641      0.10115         0.000899     -0.003132     -0.005285
     10.43080     -1.32787      6.99143         0.003215     -0.004286     -0.008999
     10.55046      9.83906      0.09586        -0.012376     -0.000562      0.008645
      8.56253      6.19562      6.97080        -0.001097     -0.000788      0.006688
     -1.48171      1.55752      6.78882         0.008240     -0.004970     -0.014013
     -3.46841     -2.10452     13.65979        -0.003010     -0.001109      0.001488
     -3.29409      9.05993      6.79129         0.005457      0.003317     -0.009392
     -5.27104      5.38876     13.65719        -0.001698      0.012392      0.006628
      5.84644      1.52323      6.79089        -0.003823      0.014352      0.003195
      3.85434     -2.11545     13.67563        -0.010294      0.004771     -0.000327
      4.01915      9.07441      6.77974         0.003856      0.001656     -0.017611
      2.04657      5.40979     13.65037        -0.004023     -0.004475      0.010217
      4.84952     -1.08307      2.04874         0.001777     -0.006651     -0.014019
      2.83857     -4.70902      8.97575         0.008633      0.001278     -0.001792
      3.04808      6.42714      2.10086         0.010173     -0.008304     -0.014666
      1.07981      2.79466      8.98245        -0.007976      0.001769     -0.004840
     12.17460     -1.08920      2.09801         0.000561      0.010969      0.001364
     10.19657     -4.76280      9.01130         0.001353      0.003709     -0.000433
     10.37518      6.42836      2.10257        -0.005049      0.006551     -0.000286
      8.39979      2.75677      9.01674         0.012387      0.008177     -0.005829
     -1.30900      4.97852      4.76898        -0.008778     -0.003802      0.005265
     -3.30361      1.29417     11.65093         0.006106     -0.006237     -0.002915
      0.45065     -2.53944      4.74015        -0.016983      0.001074      0.000665
     -5.09560      8.82510     11.64170        -0.009982      0.007642      0.008276
      6.00781      4.95942      4.78063         0.001454     -0.002079      0.001728
      4.02627      1.30550     11.65191         0.000509     -0.007040      0.002212
      4.27387     12.49750      4.77077         0.002449      0.013780      0.003017
      2.22574      8.82354     11.65535         0.003227     -0.006342      0.005416
      3.79002     -0.22880      4.26517        -0.003872     -0.009671     -0.000033
      1.73215     -3.94961     11.22411        -0.002885     -0.002989      0.000469
      1.93431      7.26454      4.31600         0.004836     -0.000726      0.002764
     -0.04658      3.62133     11.19561         0.009675     -0.009100      0.002169
     11.05346     -0.27034      4.31716         0.001769      0.004281     -0.003902
      9.06001     -3.91162     11.20887        -0.002266     -0.002883      0.009742
      9.25896      7.26396      4.31917        -0.004262     -0.001250     -0.007819
      7.26015      3.60377     11.20797        -0.003845      0.002971     -0.009137
     -0.18769      4.13652      2.55810        -0.001995     -0.004057     -0.006203
     -2.16853      0.48869      9.43399         0.000053     -0.004619      0.008609
     -2.05041     11.62873      2.52787         0.003409      0.006835     -0.015210
     -3.97573      7.97181      9.43657        -0.004771     -0.003101     -0.001042
      7.12464      4.12779      2.56796        -0.000001     -0.002662     -0.003601
      5.15395      0.46919      9.44399        -0.001690     -0.005413      0.007490
      5.35935     11.63963      2.55409         0.009382      0.002247     -0.007259
      3.33911      8.01578      9.43209         0.004970     -0.003331      0.006181
      3.67938      3.87893      1.72483         0.001225     -0.012706      0.002375
      1.67869      0.23018      8.61490        -0.009036      0.003800      0.008195
      1.86831     11.39196      1.73228         0.007009     -0.008574     -0.007264
     -0.11765      7.77197      8.60166         0.002189      0.001525     -0.001806
     11.01140      3.87552      1.73410         0.002674     -0.009345     -0.004075
      9.09051      0.22756      8.63398        -0.009028      0.006575      0.007003
      9.20430     11.40006      1.72066        -0.000152     -0.006815     -0.001663
      7.21430      7.72738      8.62380        -0.001489     -0.000857     -0.001927
     -0.13729      0.00774      5.15275         0.002550     -0.006268     -0.004467
     -2.13454     -3.65628     12.00967         0.000063     -0.004172      0.004223
     -1.94123      7.52524      5.14653         0.004734      0.010707     -0.000779
     -3.93595      3.84222     12.00888        -0.015243      0.000744      0.006714
      7.22925      0.00123      5.15252         0.008387      0.008732      0.008146
      5.18654     -3.66836     12.03394        -0.005702     -0.005049      0.008881
      5.37520      7.51046      5.15948         0.000117      0.002950      0.002074
      3.39709      3.85851     12.01554         0.000028      0.003374      0.005129
      1.30874      4.54887      4.72753         0.005880      0.004653      0.006426
     -0.67970      0.89558     11.60420        -0.000467      0.006470     -0.000043
     -0.55470     12.07010      4.68293         0.014883      0.006356      0.025568
     -2.47964      8.37076     11.61458         0.003110      0.004018      0.002205
      8.63303      4.54663      4.72708         0.000866     -0.001134     -0.004911
      6.64615      0.87703     11.61261        -0.019474     -0.008320     -0.007849
      6.87348     12.03921      4.72136         0.003398      0.002832      0.006058
      4.84283      8.40026     11.60147         0.004838      0.006124      0.007520
      2.22412     -0.68764      2.13821        -0.005492     -0.004030     -0.010024
      0.21560     -4.34648      9.05870        -0.012213     -0.007946     -0.000402
      0.43023      6.85383      2.15084        -0.000265     -0.001167     -0.004691
     -1.54132      3.21493      9.02933         0.001603      0.000294     -0.000256
      9.55517     -0.67323      2.14523         0.001064     -0.000382      0.004396
      7.58426     -4.30104      9.02259         0.002039     -0.004363     -0.000733
      7.75389      6.84651      2.15894        -0.007018     -0.001743     -0.005063
      5.77878      3.18599      9.02978        -0.011764      0.002017     -0.000537
      1.16523      1.77310      6.57908         0.006298      0.001518     -0.011889
     -0.82350     -1.89216     13.45027         0.002939      0.005801     -0.006887
     -0.65249      9.31371      6.57005        -0.005887      0.001908     -0.009226
     -2.62056      5.59758     13.42984         0.009072      0.010245      0.002944
      8.49418      1.76745      6.60462         0.000524      0.007633     -0.001258
      6.49925     -1.89733     13.45715        -0.005059      0.003994     -0.005199
      6.66951      9.27554      6.59576        -0.001432      0.001518      0.004309
      4.68793      5.63530     13.44568         0.002067      0.004093     -0.010714
      2.37273      2.11884      0.28289        -0.004107     -0.001895      0.002385
      0.41496     -1.55110      7.16904        -0.009567     -0.008808     -0.008036
      0.57428      9.62144      0.29604         0.000495      0.000728      0.005674
     -1.40620      5.98650      7.17980        -0.004794     -0.008223     -0.000882
      9.70840      2.10173      0.30588         0.002146      0.003376      0.002458
      7.80516     -1.52947      7.18962         0.003466      0.000925      0.001364
      7.90056      9.62748      0.29736         0.007758      0.003051     -0.002840
      5.91670      5.96419      7.18810        -0.003159     -0.001411     -0.002239
      3.84928     -1.56063      5.48929        -0.002426      0.000586     -0.003389
 -----------------------------------------------------------------------------------
    total drift:                                0.014282      0.062445      0.071612


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84680002 eV

  energy  without entropy=    -2156.84680002  energy(sigma->0) =    -2156.84680002

 d Force = 0.3576064E-04[ 0.757E-05, 0.640E-04]  d Energy = 0.4171696E-04-0.596E-05
 d Force =-0.1091990E+00[-0.109E+00,-0.109E+00]  d Ewald  =-0.1091986E+00-0.408E-06


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


    POTLOK:  cpu time      1.5775: real time      1.5834


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




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


    WAVPRE:  cpu time      0.0200: real time      0.0239
    FEWALD:  cpu time      0.0111: real time      0.0112
    ORTHCH:  cpu time      0.6722: real time      0.6753
    POTLOK:  cpu time      1.5754: real time      1.5821
    EDDIAG:  cpu time     81.5204: real time     81.9539
    CHARGE:  cpu time      0.2236: real time      0.2246
 writing wavefunctions
     LOOP+:  cpu time   1756.0939: real time   1774.7685


--------------------------------------- Ionic step       24  -------------------------------------------




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


    POTLOK:  cpu time      0.0552: real time      0.0555
    SETDIJ:  cpu time      1.5191: real time      1.5260
    TRIAL :  cpu time     83.6967: real time     84.1400
    CORREC:  cpu time     83.7244: real time     84.1471
    CHARGE:  cpu time      0.2246: real time      0.2256
    --------------------------------------------
      LOOP:  cpu time    169.2355: real time    170.1100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1837755E-01  (-0.1545271E-01)
 number of electron    1125.0000007 magnetization       3.0000001
 augmentation part      144.4774452 magnetization       2.2106988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.94171950
  -Hartree energ DENC   =    -27400.42410487
  -exchange      EXHF   =      4799.21361272
  -V(xc)+E(xc)   XCENC  =      1949.72930883
  PAW double counting   =    317021.99838303  -316191.43657405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.35121819
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82842187 eV

  energy without entropy =    -2156.82842187  energy(sigma->0) =    -2156.82842187
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4615: real time      0.4637
    SETDIJ:  cpu time      1.5204: real time      1.5268
    TRIAL :  cpu time     87.1625: real time     88.0381
    CORREC:  cpu time     91.8129: real time     92.5182
    CHARGE:  cpu time      0.2230: real time      0.2242
    --------------------------------------------
      LOOP:  cpu time    181.2033: real time    182.7968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1545270E-01  (-0.2780665E-02)
 number of electron    1125.0000007 magnetization       3.0000001
 augmentation part      144.4784792 magnetization       2.2105405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.94171950
  -Hartree energ DENC   =    -27400.36791868
  -exchange      EXHF   =      4799.19649899
  -V(xc)+E(xc)   XCENC  =      1949.72177932
  PAW double counting   =    317022.19163849  -316191.62160141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.40644196
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84387457 eV

  energy without entropy =    -2156.84387457  energy(sigma->0) =    -2156.84387457
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0570
    SETDIJ:  cpu time      1.5236: real time      1.5297
    TRIAL :  cpu time     83.9703: real time     84.4032
    CORREC:  cpu time     83.8823: real time     84.3082
    CHARGE:  cpu time      0.2243: real time      0.2253
    --------------------------------------------
      LOOP:  cpu time    169.6584: real time    170.5326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2780662E-02  (-0.4270839E-03)
 number of electron    1125.0000007 magnetization       3.0000001
 augmentation part      144.4782119 magnetization       2.2104969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.94171950
  -Hartree energ DENC   =    -27400.49618025
  -exchange      EXHF   =      4799.21048530
  -V(xc)+E(xc)   XCENC  =      1949.72827890
  PAW double counting   =    317020.86297773  -316190.30007443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.29431316
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84665523 eV

  energy without entropy =    -2156.84665523  energy(sigma->0) =    -2156.84665523
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0562
    SETDIJ:  cpu time      1.5198: real time      1.5254
    TRIAL :  cpu time     83.6647: real time     84.0926
    CORREC:  cpu time     84.0663: real time     84.4644
    CHARGE:  cpu time      0.2242: real time      0.2252
    --------------------------------------------
      LOOP:  cpu time    169.5423: real time    170.3773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4270842E-03  (-0.8632270E-04)
 number of electron    1125.0000007 magnetization       3.0000001
 augmentation part      144.4781290 magnetization       2.2105509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.94171950
  -Hartree energ DENC   =    -27400.49279583
  -exchange      EXHF   =      4799.20932538
  -V(xc)+E(xc)   XCENC  =      1949.72722192
  PAW double counting   =    317022.22692682  -316191.66150700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.29842427
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84708232 eV

  energy without entropy =    -2156.84708232  energy(sigma->0) =    -2156.84708232
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0559
    SETDIJ:  cpu time      1.5205: real time      1.5260
    TRIAL :  cpu time     87.3783: real time     87.9137
    CORREC:  cpu time     83.7434: real time     84.1547
    CHARGE:  cpu time      0.2242: real time      0.2252
    --------------------------------------------
      LOOP:  cpu time    172.9229: real time    173.8888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8632272E-04  (-0.2132337E-04)
 number of electron    1125.0000007 magnetization       3.0000001
 augmentation part      144.4781491 magnetization       2.2105607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.94171950
  -Hartree energ DENC   =    -27400.47606869
  -exchange      EXHF   =      4799.20836345
  -V(xc)+E(xc)   XCENC  =      1949.72661146
  PAW double counting   =    317023.09908681  -316192.53436171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.31297062
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84716864 eV

  energy without entropy =    -2156.84716864  energy(sigma->0) =    -2156.84716864
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0560
    SETDIJ:  cpu time      1.5210: real time      1.5268
    TRIAL :  cpu time     83.8462: real time     84.3014
    CORREC:  cpu time     83.8456: real time     84.2756
    CHARGE:  cpu time      0.2214: real time      0.2224
    --------------------------------------------
      LOOP:  cpu time    169.4911: real time    170.3958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2132294E-04  (-0.7151623E-05)
 number of electron    1125.0000007 magnetization       3.0000001
 augmentation part      144.4781716 magnetization       2.2105568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.94171950
  -Hartree energ DENC   =    -27400.47478652
  -exchange      EXHF   =      4799.20890258
  -V(xc)+E(xc)   XCENC  =      1949.72684201
  PAW double counting   =    317023.07159502  -316192.50667233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.31524138
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84718996 eV

  energy without entropy =    -2156.84718996  energy(sigma->0) =    -2156.84718996
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0552
    SETDIJ:  cpu time      1.5218: real time      1.5275
    TRIAL :  cpu time     83.9317: real time     84.3622
    CORREC:  cpu time     83.7971: real time     84.2335
    CHARGE:  cpu time      0.2220: real time      0.2230
    --------------------------------------------
      LOOP:  cpu time    169.5286: real time    170.4150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7151353E-05  (-0.3310824E-05)
 number of electron    1125.0000007 magnetization       3.0000001
 augmentation part      144.4781481 magnetization       2.2105493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.94171950
  -Hartree energ DENC   =    -27400.48451335
  -exchange      EXHF   =      4799.20960661
  -V(xc)+E(xc)   XCENC  =      1949.72719349
  PAW double counting   =    317022.77165512  -316192.20696941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30634023
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84719711 eV

  energy without entropy =    -2156.84719711  energy(sigma->0) =    -2156.84719711
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      1.5205: real time      1.5262
    TRIAL :  cpu time     83.7499: real time     84.1744
    CORREC:  cpu time     94.5717: real time     95.8234
    CHARGE:  cpu time      0.2237: real time      0.2247
    --------------------------------------------
      LOOP:  cpu time    180.1255: real time    181.8113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3311154E-05  (-0.1659754E-05)
 number of electron    1125.0000007 magnetization       3.0000001
 augmentation part      144.4781142 magnetization       2.2105440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.94171950
  -Hartree energ DENC   =    -27400.48640171
  -exchange      EXHF   =      4799.20949882
  -V(xc)+E(xc)   XCENC  =      1949.72713009
  PAW double counting   =    317022.68197737  -316192.11740159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30417407
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84720043 eV

  energy without entropy =    -2156.84720043  energy(sigma->0) =    -2156.84720043
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0539: real time      0.0542
    SETDIJ:  cpu time      1.5199: real time      1.5257
    TRIAL :  cpu time     83.4871: real time     83.9112
    CORREC:  cpu time     83.6377: real time     84.0686
    CHARGE:  cpu time      0.2235: real time      0.2245
    --------------------------------------------
      LOOP:  cpu time    168.9338: real time    169.7984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1659827E-05  (-0.8920581E-06)
 number of electron    1125.0000007 magnetization       3.0000001
 augmentation part      144.4781154 magnetization       2.2105450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.94171950
  -Hartree energ DENC   =    -27400.48243000
  -exchange      EXHF   =      4799.20912172
  -V(xc)+E(xc)   XCENC  =      1949.72692595
  PAW double counting   =    317022.84097516  -316192.27622297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30774262
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84720209 eV

  energy without entropy =    -2156.84720209  energy(sigma->0) =    -2156.84720209
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0548
    SETDIJ:  cpu time      1.5240: real time      1.5298
    TRIAL :  cpu time     83.4923: real time     83.9293
    CORREC:  cpu time    128.5302: real time    131.2690
    EDDIAG:  cpu time     81.7853: real time     82.2981
    CHARGE:  cpu time      0.2587: real time      0.2600
    --------------------------------------------
      LOOP:  cpu time    295.6463: real time    299.3548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8920351E-06  (-0.5650796E-06)
 number of electron    1125.0000007 magnetization       3.0000001
 augmentation part      144.4781220 magnetization       2.2105437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.94171950
  -Hartree energ DENC   =    -27400.48373826
  -exchange      EXHF   =      4799.20935978
  -V(xc)+E(xc)   XCENC  =      1949.72698011
  PAW double counting   =    317022.98997230  -316192.42528826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30651420
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84720298 eV

  energy without entropy =    -2156.84720298  energy(sigma->0) =    -2156.84720298
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8960


 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  -6.4466       2  -6.3511       3  -6.4357       4  -6.3605       5  -6.4141
       6  -6.3744       7  -6.3770       8  -6.3869       9  -6.4163      10  -6.3630
      11  -6.3892      12  -6.3639      13  -6.4134      14  -6.1854      15  -6.3985
      16  -6.4120      17 -69.3467      18 -69.4026      19 -69.4015      20 -69.3619
      21 -69.3970      22 -69.4022      23 -69.3830      24 -69.4139      25 -69.3839
      26 -69.4158      27 -69.3748      28 -69.3993      29 -69.3881      30 -69.4175
      31 -69.4202      32 -84.0323      33 -84.0492      34 -84.0257      35 -84.0455
      36 -84.0320      37 -84.0124      38 -84.0194      39 -84.0086      40 -84.0130
      41 -84.0303      42 -84.0236      43 -84.0144      44 -83.8766      45 -84.0183
      46 -84.0328      47 -84.0199      48 -83.9903      49 -83.9745      50 -84.0177
      51 -84.0275      52 -84.0252      53 -83.9558      54 -84.0103      55 -84.0209
      56 -84.0241      57 -84.0280      58 -84.0389      59 -84.0122      60 -84.0057
      61 -84.0012      62 -84.0255      63 -84.0157      64 -83.6924      65 -83.6351
      66 -83.6824      67 -83.6956      68 -83.6857      69 -83.6747      70 -83.6863
      71 -83.6710      72 -83.6868      73 -83.6662      74 -83.7076      75 -83.6897
      76 -83.6860      77 -83.6632      78 -83.6785      79 -83.6768      80 -64.7148
      81 -64.7583      82 -64.7555      83 -64.7512      84 -64.6482      85 -64.7615
      86 -64.7685      87 -64.7468      88 -64.7659      89 -64.7614      90 -64.7666
      91 -64.7486      92 -64.7625      93 -64.7487      94 -64.7614      95 -64.7427
      96 -65.5765      97 -65.5385      98 -65.5732      99 -65.5795     100 -65.5695
     101 -65.5649     102 -65.5669     103 -65.5709     104 -65.5774     105 -65.5628
     106 -65.6226     107 -65.5698     108 -65.5694     109 -65.5465     110 -65.5768
     111 -65.5760     112 -64.6373     113 -64.7052     114 -64.6451     115 -64.6401
     116 -64.6564     117 -64.6213     118 -64.6322     119 -64.6514     120 -64.6487
     121 -64.6532     122 -64.6510     123 -64.6553     124 -64.6359     125 -64.6273
     126 -64.6483     127 -64.6431     128 -65.4819     129 -65.4368     130 -65.4524
     131 -65.4629     132 -65.4432     133 -65.4333     134 -65.4521     135 -65.4350
     136 -65.4466     137 -65.4387     138 -65.4809     139 -65.4565     140 -65.4570
     141 -65.4336     142 -65.4203     143 -65.4359     144 -64.7048     145 -64.3805
     146 -64.4249     147 -64.4279     148 -64.4256     149 -64.4081     150 -64.4241
     151 -64.4111     152 -64.4271     153 -64.4116     154 -64.4682     155 -64.4252
     156 -64.4228     157 -64.4009     158 -64.4369     159 -64.4161     160 -65.4543
     161 -65.4715     162 -65.4478     163 -65.4317     164 -65.4418     165 -65.4319
     166 -65.4282     167 -65.4365     168 -65.4619     169 -65.4406     170 -65.4385
     171 -65.4300     172 -65.4064     173 -65.4191     174 -65.4450     175 -65.4335
     176 -64.3996     177 -64.3842     178 -64.6888     179 -64.4068     180 -64.3985
     181 -64.3820     182 -64.4057     183 -64.3929     184 -64.4627     185 -64.3758
     186 -64.3983     187 -64.3923     188 -64.4001     189 -64.3873     190 -64.3937
     191 -64.3862     192 -65.5393     193 -65.5350     194 -65.5220     195 -65.5263
     196 -65.5236     197 -65.5118     198 -65.5250     199 -65.5166     200 -65.5318
     201 -65.5678     202 -65.5256     203 -65.5163     204 -65.5226     205 -65.4513
     206 -65.5149     207 -65.5293     208 -41.6650



 E-fermi :  -0.8818     XC(G=0):  -6.7121     alpha+bet : -9.1957

 Fermi energy:        -1.5382605622

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7905      1.00000
      2     -23.7649      1.00000
      3     -23.7527      1.00000
      4     -23.7491      1.00000
      5     -23.6393      1.00000
      6     -23.6273      1.00000
      7     -23.6130      1.00000
      8     -23.6114      1.00000
      9     -23.3738      1.00000
     10     -23.3427      1.00000
     11     -23.3367      1.00000
     12     -23.3167      1.00000
     13     -23.3059      1.00000
     14     -23.2871      1.00000
     15     -23.2713      1.00000
     16     -23.2529      1.00000
     17     -23.0721      1.00000
     18     -23.0457      1.00000
     19     -23.0341      1.00000
     20     -23.0207      1.00000
     21     -23.0176      1.00000
     22     -23.0120      1.00000
     23     -22.9984      1.00000
     24     -22.9944      1.00000
     25     -22.9931      1.00000
     26     -22.9803      1.00000
     27     -22.9608      1.00000
     28     -22.9578      1.00000
     29     -22.6278      1.00000
     30     -22.5922      1.00000
     31     -22.5776      1.00000
     32     -22.5541      1.00000
     33     -22.4577      1.00000
     34     -22.3880      1.00000
     35     -22.3729      1.00000
     36     -22.3569      1.00000
     37     -22.3512      1.00000
     38     -22.3291      1.00000
     39     -22.3172      1.00000
     40     -22.3115      1.00000
     41     -22.2998      1.00000
     42     -22.2982      1.00000
     43     -22.2782      1.00000
     44     -22.2682      1.00000
     45     -21.8533      1.00000
     46     -21.8525      1.00000
     47     -21.8320      1.00000
     48     -21.8269      1.00000
     49     -21.8251      1.00000
     50     -21.8248      1.00000
     51     -21.8233      1.00000
     52     -21.8186      1.00000
     53     -21.8141      1.00000
     54     -21.8129      1.00000
     55     -21.8099      1.00000
     56     -21.8093      1.00000
     57     -21.8014      1.00000
     58     -21.8009      1.00000
     59     -21.7996      1.00000
     60     -21.7970      1.00000
     61     -21.7962      1.00000
     62     -21.7928      1.00000
     63     -21.7825      1.00000
     64     -21.7785      1.00000
     65     -21.7392      1.00000
     66     -21.5472      1.00000
     67     -21.5053      1.00000
     68     -21.4902      1.00000
     69     -21.4872      1.00000
     70     -21.4684      1.00000
     71     -21.4145      1.00000
     72     -21.4037      1.00000
     73     -21.3923      1.00000
     74     -21.3729      1.00000
     75     -21.3720      1.00000
     76     -21.3604      1.00000
     77     -21.3564      1.00000
     78     -21.3541      1.00000
     79     -21.3473      1.00000
     80     -21.2647      1.00000
     81     -21.2341      1.00000
     82     -21.1776      1.00000
     83     -21.1394      1.00000
     84     -21.1207      1.00000
     85     -21.1017      1.00000
     86     -21.0963      1.00000
     87     -21.0797      1.00000
     88     -21.0621      1.00000
     89     -21.0595      1.00000
     90     -21.0438      1.00000
     91     -21.0352      1.00000
     92     -21.0188      1.00000
     93     -21.0055      1.00000
     94     -20.9968      1.00000
     95     -20.9901      1.00000
     96     -20.9871      1.00000
     97     -20.9824      1.00000
     98     -20.9770      1.00000
     99     -20.9624      1.00000
    100     -20.9517      1.00000
    101     -20.9512      1.00000
    102     -20.9453      1.00000
    103     -20.9385      1.00000
    104     -20.9357      1.00000
    105     -20.9309      1.00000
    106     -20.9273      1.00000
    107     -20.9212      1.00000
    108     -20.9206      1.00000
    109     -20.9006      1.00000
    110     -20.8961      1.00000
    111     -20.8852      1.00000
    112     -20.8590      1.00000
    113     -20.7685      1.00000
    114     -20.7461      1.00000
    115     -20.7406      1.00000
    116     -20.7344      1.00000
    117     -20.7272      1.00000
    118     -20.7200      1.00000
    119     -20.7167      1.00000
    120     -20.7108      1.00000
    121     -20.6368      1.00000
    122     -20.5562      1.00000
    123     -20.5535      1.00000
    124     -20.5532      1.00000
    125     -20.5493      1.00000
    126     -20.5453      1.00000
    127     -20.5418      1.00000
    128     -20.5376      1.00000
    129     -13.7344      1.00000
    130     -13.7183      1.00000
    131     -13.7107      1.00000
    132     -13.7068      1.00000
    133     -13.7034      1.00000
    134     -13.7011      1.00000
    135     -13.6973      1.00000
    136     -13.6969      1.00000
    137     -13.6890      1.00000
    138     -13.6847      1.00000
    139     -13.6810      1.00000
    140     -13.6792      1.00000
    141     -13.6774      1.00000
    142     -13.6770      1.00000
    143     -13.6744      1.00000
    144     -13.6692      1.00000
    145     -13.6676      1.00000
    146     -13.6661      1.00000
    147     -13.6617      1.00000
    148     -13.6590      1.00000
    149     -13.6580      1.00000
    150     -13.6573      1.00000
    151     -13.6546      1.00000
    152     -13.6512      1.00000
    153     -13.6493      1.00000
    154     -13.6466      1.00000
    155     -13.6420      1.00000
    156     -13.6394      1.00000
    157     -13.6340      1.00000
    158     -13.6331      1.00000
    159     -13.6315      1.00000
    160     -13.6308      1.00000
    161     -13.6280      1.00000
    162     -13.6276      1.00000
    163     -13.6270      1.00000
    164     -13.6198      1.00000
    165     -13.6163      1.00000
    166     -13.6079      1.00000
    167     -13.6035      1.00000
    168     -13.5954      1.00000
    169     -13.5909      1.00000
    170     -13.5842      1.00000
    171     -13.5805      1.00000
    172     -13.5793      1.00000
    173     -13.5730      1.00000
    174     -13.4862      1.00000
    175     -13.4634      1.00000
    176     -13.4163      1.00000
    177     -11.7984      1.00000
    178     -11.6843      1.00000
    179     -11.6178      1.00000
    180     -11.5811      1.00000
    181     -11.1977      1.00000
    182     -11.1928      1.00000
    183     -11.0747      1.00000
    184     -11.0637      1.00000
    185     -11.0230      1.00000
    186     -10.9480      1.00000
    187     -10.9419      1.00000
    188     -10.8994      1.00000
    189     -10.8941      1.00000
    190     -10.8337      1.00000
    191     -10.7961      1.00000
    192     -10.7380      1.00000
    193     -10.3986      1.00000
    194     -10.3658      1.00000
    195     -10.3160      1.00000
    196     -10.3018      1.00000
    197     -10.2628      1.00000
    198     -10.2244      1.00000
    199     -10.1808      1.00000
    200     -10.1519      1.00000
    201     -10.0729      1.00000
    202     -10.0482      1.00000
    203     -10.0203      1.00000
    204     -10.0101      1.00000
    205      -9.4645      1.00000
    206      -9.2812      1.00000
    207      -9.1648      1.00000
    208      -9.1461      1.00000
    209      -9.1270      1.00000
    210      -9.1104      1.00000
    211      -9.0940      1.00000
    212      -9.0828      1.00000
    213      -9.0707      1.00000
    214      -9.0294      1.00000
    215      -9.0074      1.00000
    216      -8.9013      1.00000
    217      -8.8652      1.00000
    218      -8.7165      1.00000
    219      -8.6596      1.00000
    220      -8.6303      1.00000
    221      -8.5014      1.00000
    222      -8.4143      1.00000
    223      -8.3087      1.00000
    224      -8.2630      1.00000
    225      -8.2376      1.00000
    226      -8.2315      1.00000
    227      -8.2151      1.00000
    228      -8.2133      1.00000
    229      -8.1937      1.00000
    230      -8.1935      1.00000
    231      -8.1815      1.00000
    232      -8.1529      1.00000
    233      -8.1233      1.00000
    234      -8.1041      1.00000
    235      -8.0882      1.00000
    236      -8.0734      1.00000
    237      -8.0495      1.00000
    238      -8.0319      1.00000
    239      -8.0245      1.00000
    240      -8.0056      1.00000
    241      -7.9823      1.00000
    242      -7.9610      1.00000
    243      -7.9427      1.00000
    244      -7.9111      1.00000
    245      -7.8541      1.00000
    246      -7.8394      1.00000
    247      -7.8300      1.00000
    248      -7.7963      1.00000
    249      -7.7782      1.00000
    250      -7.7622      1.00000
    251      -7.7564      1.00000
    252      -7.7010      1.00000
    253      -7.6843      1.00000
    254      -7.6649      1.00000
    255      -7.6566      1.00000
    256      -7.6329      1.00000
    257      -7.5835      1.00000
    258      -7.3016      1.00000
    259      -7.1098      1.00000
    260      -7.0398      1.00000
    261      -7.0299      1.00000
    262      -7.0226      1.00000
    263      -7.0096      1.00000
    264      -7.0046      1.00000
    265      -6.9888      1.00000
    266      -6.9799      1.00000
    267      -6.9708      1.00000
    268      -6.9699      1.00000
    269      -6.9505      1.00000
    270      -6.8863      1.00000
    271      -6.8790      1.00000
    272      -6.8388      1.00000
    273      -6.8305      1.00000
    274      -6.8257      1.00000
    275      -6.8182      1.00000
    276      -6.8131      1.00000
    277      -6.8043      1.00000
    278      -6.7715      1.00000
    279      -6.7464      1.00000
    280      -6.6824      1.00000
    281      -6.6706      1.00000
    282      -6.6638      1.00000
    283      -6.6558      1.00000
    284      -6.6492      1.00000
    285      -6.6263      1.00000
    286      -6.6140      1.00000
    287      -6.5998      1.00000
    288      -6.5482      1.00000
    289      -6.5309      1.00000
    290      -6.5230      1.00000
    291      -6.5017      1.00000
    292      -6.4916      1.00000
    293      -6.4905      1.00000
    294      -6.4560      1.00000
    295      -6.4277      1.00000
    296      -6.4211      1.00000
    297      -6.4003      1.00000
    298      -6.3753      1.00000
    299      -6.3710      1.00000
    300      -6.3469      1.00000
    301      -6.3348      1.00000
    302      -6.3313      1.00000
    303      -6.3295      1.00000
    304      -6.2757      1.00000
    305      -6.2372      1.00000
    306      -6.2068      1.00000
    307      -6.1267      1.00000
    308      -6.1117      1.00000
    309      -6.0862      1.00000
    310      -6.0065      1.00000
    311      -5.9950      1.00000
    312      -5.9834      1.00000
    313      -5.9735      1.00000
    314      -5.9475      1.00000
    315      -5.8025      1.00000
    316      -5.7603      1.00000
    317      -5.6921      1.00000
    318      -5.6607      1.00000
    319      -5.6353      1.00000
    320      -5.6313      1.00000
    321      -5.6057      1.00000
    322      -5.5957      1.00000
    323      -5.5772      1.00000
    324      -5.5575      1.00000
    325      -5.5438      1.00000
    326      -5.5341      1.00000
    327      -5.5067      1.00000
    328      -5.4769      1.00000
    329      -5.4723      1.00000
    330      -5.4157      1.00000
    331      -5.3817      1.00000
    332      -5.3714      1.00000
    333      -5.3286      1.00000
    334      -5.2963      1.00000
    335      -5.2634      1.00000
    336      -5.2279      1.00000
    337      -5.2009      1.00000
    338      -5.1928      1.00000
    339      -5.1783      1.00000
    340      -5.1694      1.00000
    341      -5.1644      1.00000
    342      -5.1515      1.00000
    343      -5.1498      1.00000
    344      -5.1359      1.00000
    345      -5.1261      1.00000
    346      -5.1090      1.00000
    347      -5.0926      1.00000
    348      -5.0843      1.00000
    349      -5.0518      1.00000
    350      -5.0239      1.00000
    351      -5.0199      1.00000
    352      -5.0026      1.00000
    353      -4.9926      1.00000
    354      -4.9871      1.00000
    355      -4.9751      1.00000
    356      -4.9693      1.00000
    357      -4.9540      1.00000
    358      -4.9457      1.00000
    359      -4.9322      1.00000
    360      -4.9114      1.00000
    361      -4.9010      1.00000
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    364      -4.8503      1.00000
    365      -4.8376      1.00000
    366      -4.8192      1.00000
    367      -4.8026      1.00000
    368      -4.7992      1.00000
    369      -4.7842      1.00000
    370      -4.7631      1.00000
    371      -4.7424      1.00000
    372      -4.7332      1.00000
    373      -4.7158      1.00000
    374      -4.6923      1.00000
    375      -4.6878      1.00000
    376      -4.6795      1.00000
    377      -4.6723      1.00000
    378      -4.6677      1.00000
    379      -4.6529      1.00000
    380      -4.6401      1.00000
    381      -4.6327      1.00000
    382      -4.6288      1.00000
    383      -4.6061      1.00000
    384      -4.5991      1.00000
    385      -4.5875      1.00000
    386      -4.5839      1.00000
    387      -4.5711      1.00000
    388      -4.5555      1.00000
    389      -4.5320      1.00000
    390      -4.5092      1.00000
    391      -4.4964      1.00000
    392      -4.4549      1.00000
    393      -4.4456      1.00000
    394      -4.4262      1.00000
    395      -4.3906      1.00000
    396      -4.3877      1.00000
    397      -4.3611      1.00000
    398      -4.3564      1.00000
    399      -4.3505      1.00000
    400      -4.3410      1.00000
    401      -4.3372      1.00000
    402      -4.3251      1.00000
    403      -4.3031      1.00000
    404      -4.2502      1.00000
    405      -4.2383      1.00000
    406      -4.2282      1.00000
    407      -4.2047      1.00000
    408      -4.1941      1.00000
    409      -4.1664      1.00000
    410      -4.1507      1.00000
    411      -4.1364      1.00000
    412      -4.1234      1.00000
    413      -4.1178      1.00000
    414      -4.1112      1.00000
    415      -4.1052      1.00000
    416      -4.0949      1.00000
    417      -4.0758      1.00000
    418      -4.0689      1.00000
    419      -4.0058      1.00000
    420      -4.0044      1.00000
    421      -3.9921      1.00000
    422      -3.9850      1.00000
    423      -3.9650      1.00000
    424      -3.9295      1.00000
    425      -3.9025      1.00000
    426      -3.8908      1.00000
    427      -3.8857      1.00000
    428      -3.8522      1.00000
    429      -3.8430      1.00000
    430      -3.8236      1.00000
    431      -3.8186      1.00000
    432      -3.8034      1.00000
    433      -3.7941      1.00000
    434      -3.7830      1.00000
    435      -3.7671      1.00000
    436      -3.7514      1.00000
    437      -3.7448      1.00000
    438      -3.7414      1.00000
    439      -3.7274      1.00000
    440      -3.7005      1.00000
    441      -3.6970      1.00000
    442      -3.6899      1.00000
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    731      11.4748      0.00000
    732      11.4842      0.00000
    733      11.4969      0.00000
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    736      11.5558      0.00000
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    765      11.9466      0.00000
    766      11.9732      0.00000
    767      11.9940      0.00000
    768      12.0087      0.00000
 Fermi energy:        -0.8818071193

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7897      1.00000
      2     -23.7639      1.00000
      3     -23.7513      1.00000
      4     -23.7487      1.00000
      5     -23.6392      1.00000
      6     -23.6261      1.00000
      7     -23.6126      1.00000
      8     -23.6098      1.00000
      9     -23.3723      1.00000
     10     -23.3417      1.00000
     11     -23.3353      1.00000
     12     -23.3160      1.00000
     13     -23.3045      1.00000
     14     -23.2856      1.00000
     15     -23.2702      1.00000
     16     -23.2521      1.00000
     17     -23.0702      1.00000
     18     -23.0451      1.00000
     19     -23.0319      1.00000
     20     -23.0204      1.00000
     21     -23.0170      1.00000
     22     -23.0118      1.00000
     23     -22.9976      1.00000
     24     -22.9935      1.00000
     25     -22.9924      1.00000
     26     -22.9783      1.00000
     27     -22.9602      1.00000
     28     -22.9551      1.00000
     29     -22.6257      1.00000
     30     -22.5912      1.00000
     31     -22.5754      1.00000
     32     -22.5536      1.00000
     33     -22.4563      1.00000
     34     -22.3870      1.00000
     35     -22.3713      1.00000
     36     -22.3565      1.00000
     37     -22.3494      1.00000
     38     -22.3281      1.00000
     39     -22.3158      1.00000
     40     -22.3101      1.00000
     41     -22.2986      1.00000
     42     -22.2975      1.00000
     43     -22.2768      1.00000
     44     -22.2668      1.00000
     45     -21.8535      1.00000
     46     -21.8520      1.00000
     47     -21.8332      1.00000
     48     -21.8268      1.00000
     49     -21.8249      1.00000
     50     -21.8243      1.00000
     51     -21.8229      1.00000
     52     -21.8186      1.00000
     53     -21.8139      1.00000
     54     -21.8127      1.00000
     55     -21.8098      1.00000
     56     -21.8093      1.00000
     57     -21.8012      1.00000
     58     -21.8008      1.00000
     59     -21.7995      1.00000
     60     -21.7969      1.00000
     61     -21.7961      1.00000
     62     -21.7917      1.00000
     63     -21.7812      1.00000
     64     -21.7784      1.00000
     65     -21.7364      1.00000
     66     -21.5453      1.00000
     67     -21.5043      1.00000
     68     -21.4890      1.00000
     69     -21.4851      1.00000
     70     -21.4670      1.00000
     71     -21.4138      1.00000
     72     -21.4030      1.00000
     73     -21.3917      1.00000
     74     -21.3727      1.00000
     75     -21.3714      1.00000
     76     -21.3603      1.00000
     77     -21.3563      1.00000
     78     -21.3537      1.00000
     79     -21.3472      1.00000
     80     -21.2584      1.00000
     81     -21.2202      1.00000
     82     -21.1531      1.00000
     83     -21.1358      1.00000
     84     -21.1180      1.00000
     85     -21.0933      1.00000
     86     -21.0818      1.00000
     87     -21.0708      1.00000
     88     -21.0554      1.00000
     89     -21.0506      1.00000
     90     -21.0359      1.00000
     91     -21.0157      1.00000
     92     -21.0075      1.00000
     93     -21.0015      1.00000
     94     -20.9934      1.00000
     95     -20.9849      1.00000
     96     -20.9831      1.00000
     97     -20.9796      1.00000
     98     -20.9676      1.00000
     99     -20.9598      1.00000
    100     -20.9510      1.00000
    101     -20.9489      1.00000
    102     -20.9412      1.00000
    103     -20.9372      1.00000
    104     -20.9310      1.00000
    105     -20.9280      1.00000
    106     -20.9222      1.00000
    107     -20.9131      1.00000
    108     -20.8976      1.00000
    109     -20.8904      1.00000
    110     -20.8860      1.00000
    111     -20.8824      1.00000
    112     -20.7488      1.00000
    113     -20.7415      1.00000
    114     -20.7354      1.00000
    115     -20.7277      1.00000
    116     -20.7207      1.00000
    117     -20.7193      1.00000
    118     -20.7166      1.00000
    119     -20.7115      1.00000
    120     -20.6811      1.00000
    121     -20.5780      1.00000
    122     -20.5562      1.00000
    123     -20.5534      1.00000
    124     -20.5531      1.00000
    125     -20.5493      1.00000
    126     -20.5453      1.00000
    127     -20.5417      1.00000
    128     -20.5376      1.00000
    129     -13.7343      1.00000
    130     -13.7185      1.00000
    131     -13.7106      1.00000
    132     -13.7068      1.00000
    133     -13.7034      1.00000
    134     -13.7011      1.00000
    135     -13.6974      1.00000
    136     -13.6969      1.00000
    137     -13.6890      1.00000
    138     -13.6847      1.00000
    139     -13.6810      1.00000
    140     -13.6792      1.00000
    141     -13.6774      1.00000
    142     -13.6770      1.00000
    143     -13.6744      1.00000
    144     -13.6692      1.00000
    145     -13.6676      1.00000
    146     -13.6661      1.00000
    147     -13.6614      1.00000
    148     -13.6590      1.00000
    149     -13.6580      1.00000
    150     -13.6573      1.00000
    151     -13.6547      1.00000
    152     -13.6512      1.00000
    153     -13.6493      1.00000
    154     -13.6466      1.00000
    155     -13.6419      1.00000
    156     -13.6394      1.00000
    157     -13.6339      1.00000
    158     -13.6331      1.00000
    159     -13.6315      1.00000
    160     -13.6308      1.00000
    161     -13.6280      1.00000
    162     -13.6276      1.00000
    163     -13.6270      1.00000
    164     -13.6198      1.00000
    165     -13.6163      1.00000
    166     -13.6079      1.00000
    167     -13.6035      1.00000
    168     -13.5954      1.00000
    169     -13.5909      1.00000
    170     -13.5842      1.00000
    171     -13.5805      1.00000
    172     -13.5793      1.00000
    173     -13.5730      1.00000
    174     -13.4859      1.00000
    175     -13.4626      1.00000
    176     -13.4157      1.00000
    177     -11.7962      1.00000
    178     -11.6811      1.00000
    179     -11.6135      1.00000
    180     -11.5761      1.00000
    181     -11.1955      1.00000
    182     -11.1898      1.00000
    183     -11.0667      1.00000
    184     -11.0631      1.00000
    185     -11.0196      1.00000
    186     -10.9425      1.00000
    187     -10.9359      1.00000
    188     -10.8962      1.00000
    189     -10.8903      1.00000
    190     -10.8283      1.00000
    191     -10.7909      1.00000
    192     -10.7302      1.00000
    193     -10.3895      1.00000
    194     -10.3590      1.00000
    195     -10.3127      1.00000
    196     -10.2939      1.00000
    197     -10.2602      1.00000
    198     -10.2219      1.00000
    199     -10.1775      1.00000
    200     -10.1458      1.00000
    201     -10.0641      1.00000
    202     -10.0422      1.00000
    203     -10.0126      1.00000
    204     -10.0080      1.00000
    205      -9.4603      1.00000
    206      -9.2732      1.00000
    207      -9.1453      1.00000
    208      -9.1382      1.00000
    209      -9.1187      1.00000
    210      -9.0902      1.00000
    211      -9.0816      1.00000
    212      -9.0798      1.00000
    213      -9.0688      1.00000
    214      -9.0192      1.00000
    215      -9.0025      1.00000
    216      -8.8884      1.00000
    217      -8.8497      1.00000
    218      -8.7026      1.00000
    219      -8.6515      1.00000
    220      -8.6240      1.00000
    221      -8.4792      1.00000
    222      -8.4061      1.00000
    223      -8.3063      1.00000
    224      -8.2604      1.00000
    225      -8.2319      1.00000
    226      -8.2218      1.00000
    227      -8.2137      1.00000
    228      -8.2017      1.00000
    229      -8.1931      1.00000
    230      -8.1821      1.00000
    231      -8.1789      1.00000
    232      -8.1503      1.00000
    233      -8.1034      1.00000
    234      -8.0909      1.00000
    235      -8.0809      1.00000
    236      -8.0678      1.00000
    237      -8.0398      1.00000
    238      -8.0165      1.00000
    239      -7.9974      1.00000
    240      -7.9634      1.00000
    241      -7.9535      1.00000
    242      -7.9499      1.00000
    243      -7.8922      1.00000
    244      -7.8381      1.00000
    245      -7.8332      1.00000
    246      -7.7945      1.00000
    247      -7.7855      1.00000
    248      -7.7696      1.00000
    249      -7.7567      1.00000
    250      -7.6971      1.00000
    251      -7.6827      1.00000
    252      -7.6633      1.00000
    253      -7.6543      1.00000
    254      -7.6346      1.00000
    255      -7.5944      1.00000
    256      -7.2099      1.00000
    257      -7.0412      1.00000
    258      -7.0319      1.00000
    259      -7.0223      1.00000
    260      -7.0114      1.00000
    261      -7.0018      1.00000
    262      -6.9920      1.00000
    263      -6.9857      1.00000
    264      -6.9720      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
-14.251  -0.001  -0.016 -13.504  -0.001  -0.015   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.274  -0.015  -0.004 -13.526   0.001   0.001
-13.504  -0.001  -0.015 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.004  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.015  -0.004 -13.526  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.251  -0.001  -0.016 -13.504  -0.001  -0.015   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.274  -0.015  -0.004 -13.526   0.001   0.001
-13.504  -0.001  -0.015 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.004  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.015  -0.004 -13.526  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.883   0.051  -0.155  -0.837  -0.054   0.139   0.018   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.051   2.756  -0.025  -0.054  -0.726   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.155  -0.025   2.625   0.139   0.021  -0.601   0.025   0.004  -0.009  -0.005  -0.010  -0.027   0.009
 -0.837  -0.054   0.139   0.794   0.057  -0.123  -0.028   0.001  -0.007  -0.002  -0.015   0.004   0.007
 -0.054  -0.726   0.021   0.057   0.701  -0.017   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.139   0.021  -0.601  -0.123  -0.017   0.583  -0.037   0.001   0.008   0.004   0.008   0.023  -0.007
  0.018  -0.052   0.025  -0.028   0.077  -0.037   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.009  -0.007   0.005   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.007   0.010  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.013
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.011
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.021
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.476   0.000   0.884
   19        0.408   0.475   0.000   0.883
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.884
   22        0.408   0.476   0.000   0.884
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.477   0.000   0.886
   27        0.409   0.478   0.000   0.887
   28        0.408   0.475   0.000   0.884
   29        0.408   0.476   0.000   0.884
   30        0.408   0.475   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.044   0.000   1.714
   33        0.669   1.042   0.000   1.711
   34        0.670   1.046   0.000   1.717
   35        0.667   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.713
   39        0.670   1.045   0.000   1.715
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.044   0.000   1.713
   43        0.670   1.045   0.000   1.714
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.713
   47        0.669   1.043   0.000   1.712
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.670   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.670   1.044   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.045   0.000   1.717
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.713
   59        0.671   1.046   0.000   1.717
   60        0.671   1.044   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.714
   63        0.671   1.044   0.000   1.715
   64        0.675   1.049   0.000   1.724
   65        0.673   1.047   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.041   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.714
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.714
   77        0.672   1.043   0.000   1.715
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.250
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.250
   88        1.551   3.699   0.000   5.250
   89        1.551   3.699   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.740   0.000   5.292
   97        1.552   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.284
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.735   0.000   5.286
  106        1.551   3.733   0.000   5.283
  107        1.551   3.735   0.000   5.287
  108        1.551   3.735   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.552   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.257
  116        1.551   3.705   0.000   5.256
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.259
  121        1.551   3.705   0.000   5.256
  122        1.552   3.706   0.000   5.258
  123        1.552   3.707   0.000   5.259
  124        1.552   3.705   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.753   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.753   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.752   0.000   5.302
  141        1.550   3.752   0.000   5.302
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.305
  144        1.558   3.634   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.243
  149        1.553   3.691   0.000   5.244
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.244
  153        1.553   3.691   0.000   5.244
  154        1.554   3.692   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.693   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.691   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.732   0.000   5.288
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.287
  165        1.555   3.734   0.000   5.289
  166        1.555   3.733   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.288
  174        1.555   3.734   0.000   5.288
  175        1.555   3.733   0.000   5.287
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.252
  178        1.557   3.640   0.000   5.197
  179        1.554   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.252
  184        1.554   3.698   0.000   5.252
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.700   0.000   5.253
  188        1.553   3.698   0.000   5.251
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.553   3.738   0.000   5.291
  195        1.554   3.741   0.000   5.295
  196        1.553   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.295
  199        1.554   3.742   0.000   5.296
  200        1.554   3.742   0.000   5.296
  201        1.553   3.743   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.740   0.000   5.293
  207        1.554   3.740   0.000   5.294
  208        0.454   0.689   5.978   7.121
--------------------------------------------------
tot        237.895 629.211   6.421 873.527



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.004   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.003   0.000   0.005
   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        0.007   0.057   0.000   0.064
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.011   0.000   0.015
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000  -0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.197   2.645   2.880

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    151.5453: real time    152.3428
    FORNL :  cpu time      0.6873: real time      0.6904
    STRESS:  cpu time      2.0317: real time      2.0411
    FORCOR:  cpu time      0.0305: real time      0.0306
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14300.08690-13302.78149-14468.73551   375.95452  -306.29501   959.59484
  Hartree  8854.28869  9796.22822  8749.96918   242.83306  -201.91435   752.58714
  E(xc)   -3237.55708 -3233.98365 -3237.01792    -1.08104     0.18224     0.07687
  Local  -10615.12829-12528.94506-10326.94565  -620.91361   509.96336 -1708.93854
  n-local  -222.44548  -279.29028  -247.58903    13.70442    -0.55774    -1.54598
  augment   747.42431   752.25254   751.01028    -2.15208     0.31273    -0.56685
  Kinetic 19503.49586 19513.27874 19522.88877    -1.59937    13.71994    -1.61504
  Fock    -3108.56750 -3102.97624 -3108.33987    -1.14933    -1.16501     0.34632
  -------------------------------------------------------------------------------------
  Total     -78.66992   -86.31075   -64.85329     5.59656    14.24617    -0.06122
  in kB     -41.58812   -45.62738   -34.28409     2.95857     7.53111    -0.03236
  external pressure =      -40.50 kB  Pullay stress =        0.00 kB


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.411E+01 -.227E+02 0.348E+02   -.437E+01 0.225E+02 -.343E+02   0.212E+00 0.163E+00 -.404E+00
   -.125E+01 -.136E+02 0.242E+02   0.932E+00 0.132E+02 -.238E+02   0.247E+00 0.315E+00 -.340E+00
   -.621E+01 0.138E+02 0.422E+02   0.607E+01 -.141E+02 -.416E+02   0.112E+00 0.301E+00 -.505E+00
   0.102E+01 -.117E+02 0.365E+02   -.129E+01 0.113E+02 -.359E+02   0.211E+00 0.303E+00 -.456E+00
   0.141E+01 -.121E+02 0.362E+02   -.167E+01 0.118E+02 -.356E+02   0.209E+00 0.250E+00 -.440E+00
   0.376E+01 -.719E+01 0.300E+02   -.404E+01 0.687E+01 -.294E+02   0.213E+00 0.242E+00 -.434E+00
   0.542E+01 -.561E+01 0.351E+02   -.574E+01 0.528E+01 -.346E+02   0.251E+00 0.267E+00 -.438E+00
   0.327E+01 -.916E+01 0.341E+02   -.358E+01 0.885E+01 -.336E+02   0.240E+00 0.251E+00 -.437E+00
   0.880E+00 0.573E+01 -.338E+02   -.661E+00 -.537E+01 0.332E+02   -.174E+00 -.283E+00 0.484E+00
   0.238E+00 0.102E+02 -.344E+02   -.187E-01 -.990E+01 0.339E+02   -.170E+00 -.239E+00 0.439E+00
   -.347E+01 0.151E+02 -.332E+02   0.371E+01 -.148E+02 0.326E+02   -.187E+00 -.261E+00 0.472E+00
   -.165E+01 0.971E+01 -.313E+02   0.195E+01 -.938E+01 0.307E+02   -.227E+00 -.257E+00 0.426E+00
   -.537E+01 0.312E+01 -.308E+02   0.568E+01 -.281E+01 0.302E+02   -.243E+00 -.237E+00 0.439E+00
   -.172E+02 0.205E+02 -.705E+02   0.172E+02 -.200E+02 0.695E+02   -.101E-02 -.388E+00 0.797E+00
   -.729E+00 0.121E+02 -.348E+02   0.105E+01 -.117E+02 0.343E+02   -.245E+00 -.263E+00 0.445E+00
   -.346E+01 0.676E+01 -.328E+02   0.373E+01 -.643E+01 0.323E+02   -.206E+00 -.254E+00 0.424E+00
   -.168E+02 -.381E+01 -.639E+01   0.158E+02 0.356E+01 0.555E+01   0.112E+01 0.300E+00 0.893E+00
   -.142E+02 -.745E+01 -.548E+01   0.133E+02 0.670E+01 0.466E+01   0.970E+00 0.842E+00 0.850E+00
   -.140E+02 -.688E+01 -.566E+01   0.132E+02 0.608E+01 0.489E+01   0.902E+00 0.882E+00 0.790E+00
   -.116E+02 -.768E+01 -.228E+01   0.112E+02 0.693E+01 0.179E+01   0.474E+00 0.848E+00 0.493E+00
   -.128E+02 -.691E+01 -.685E+01   0.119E+02 0.624E+01 0.596E+01   0.881E+00 0.763E+00 0.922E+00
   -.138E+02 -.655E+01 -.499E+01   0.129E+02 0.578E+01 0.414E+01   0.927E+00 0.858E+00 0.876E+00
   -.135E+02 -.692E+01 -.529E+01   0.126E+02 0.617E+01 0.455E+01   0.971E+00 0.843E+00 0.761E+00
   0.144E+02 0.769E+01 0.570E+01   -.135E+02 -.693E+01 -.483E+01   -.934E+00 -.852E+00 -.916E+00
   0.136E+02 0.573E+01 0.546E+01   -.128E+02 -.495E+01 -.470E+01   -.900E+00 -.865E+00 -.790E+00
   0.156E+02 0.599E+01 0.100E+02   -.148E+02 -.535E+01 -.931E+01   -.834E+00 -.715E+00 -.709E+00
   0.147E+02 0.100E+02 0.635E+01   -.138E+02 -.914E+01 -.544E+01   -.908E+00 -.998E+00 -.964E+00
   0.139E+02 0.712E+01 0.468E+01   -.129E+02 -.638E+01 -.394E+01   -.995E+00 -.832E+00 -.771E+00
   0.130E+02 0.134E+01 0.258E+01   -.120E+02 -.632E+00 -.174E+01   -.978E+00 -.785E+00 -.888E+00
   0.133E+02 0.755E+01 0.539E+01   -.124E+02 -.678E+01 -.470E+01   -.959E+00 -.855E+00 -.700E+00
   0.134E+02 0.896E+01 0.349E+01   -.124E+02 -.833E+01 -.270E+01   -.101E+01 -.709E+00 -.832E+00
   -.217E+02 -.143E+02 -.215E+02   0.237E+02 0.146E+02 0.210E+02   -.198E+01 -.218E+00 0.565E+00
   -.183E+02 -.180E+02 -.236E+02   0.204E+02 0.184E+02 0.228E+02   -.210E+01 -.353E+00 0.789E+00
   -.254E+02 -.115E+02 -.158E+02   0.273E+02 0.118E+02 0.153E+02   -.191E+01 -.278E+00 0.552E+00
   -.218E+02 -.671E+01 -.246E+02   0.239E+02 0.691E+01 0.240E+02   -.207E+01 -.196E+00 0.662E+00
   -.208E+02 -.121E+02 -.216E+02   0.228E+02 0.124E+02 0.209E+02   -.197E+01 -.236E+00 0.735E+00
   -.208E+02 -.148E+02 -.193E+02   0.229E+02 0.152E+02 0.188E+02   -.203E+01 -.376E+00 0.560E+00
   -.193E+02 -.134E+02 -.192E+02   0.213E+02 0.137E+02 0.185E+02   -.197E+01 -.280E+00 0.732E+00
   -.194E+02 -.109E+02 -.201E+02   0.215E+02 0.112E+02 0.195E+02   -.206E+01 -.319E+00 0.625E+00
   0.271E+02 0.833E+01 0.190E+02   -.296E+02 -.891E+01 -.186E+02   0.248E+01 0.568E+00 -.428E+00
   0.224E+02 0.130E+02 0.212E+02   -.244E+02 -.132E+02 -.204E+02   0.198E+01 0.228E+00 -.836E+00
   0.212E+02 0.146E+02 0.217E+02   -.233E+02 -.149E+02 -.211E+02   0.199E+01 0.258E+00 -.673E+00
   0.207E+02 0.142E+02 0.199E+02   -.227E+02 -.145E+02 -.194E+02   0.200E+01 0.237E+00 -.519E+00
   -.422E+00 0.106E+02 0.249E+02   -.255E+01 -.114E+02 -.238E+02   0.291E+01 0.745E+00 -.114E+01
   0.211E+02 0.119E+02 0.196E+02   -.230E+02 -.122E+02 -.191E+02   0.189E+01 0.290E+00 -.585E+00
   0.208E+02 0.118E+02 0.213E+02   -.229E+02 -.121E+02 -.207E+02   0.200E+01 0.253E+00 -.693E+00
   0.209E+02 0.133E+02 0.199E+02   -.229E+02 -.136E+02 -.192E+02   0.204E+01 0.277E+00 -.654E+00
   -.847E+01 0.460E+01 -.271E+02   0.109E+02 -.471E+01 0.245E+02   -.243E+01 0.118E+00 0.258E+01
   0.703E+01 0.222E+01 -.403E+02   -.387E+01 -.276E+01 0.377E+02   -.312E+01 0.525E+00 0.257E+01
   -.106E+02 0.134E+02 -.287E+02   0.129E+02 -.131E+02 0.259E+02   -.227E+01 -.322E+00 0.274E+01
   -.100E+02 0.999E+01 -.307E+02   0.123E+02 -.976E+01 0.276E+02   -.223E+01 -.240E+00 0.299E+01
   -.942E+01 0.826E+01 -.295E+02   0.117E+02 -.806E+01 0.268E+02   -.220E+01 -.200E+00 0.275E+01
   -.140E+02 0.869E+01 -.339E+02   0.158E+02 -.854E+01 0.305E+02   -.176E+01 -.149E+00 0.336E+01
   -.700E+01 0.112E+02 -.291E+02   0.939E+01 -.109E+02 0.262E+02   -.236E+01 -.259E+00 0.284E+01
   -.874E+01 0.110E+02 -.283E+02   0.110E+02 -.106E+02 0.256E+02   -.222E+01 -.371E+00 0.274E+01
   0.122E+02 -.143E+02 0.307E+02   -.146E+02 0.140E+02 -.278E+02   0.233E+01 0.299E+00 -.284E+01
   0.101E+02 -.100E+02 0.266E+02   -.125E+02 0.983E+01 -.239E+02   0.227E+01 0.209E+00 -.267E+01
   0.969E+01 -.450E+01 0.301E+02   -.121E+02 0.401E+01 -.271E+02   0.234E+01 0.485E+00 -.292E+01
   0.944E+01 -.102E+02 0.312E+02   -.117E+02 0.991E+01 -.285E+02   0.225E+01 0.325E+00 -.266E+01
   0.377E+01 -.184E+02 0.292E+02   -.608E+01 0.179E+02 -.265E+02   0.226E+01 0.533E+00 -.268E+01
   0.876E+01 -.907E+01 0.279E+02   -.111E+02 0.882E+01 -.251E+02   0.230E+01 0.258E+00 -.280E+01
   0.925E+01 -.724E+01 0.301E+02   -.115E+02 0.698E+01 -.273E+02   0.217E+01 0.260E+00 -.281E+01
   0.910E+01 -.101E+02 0.305E+02   -.113E+02 0.983E+01 -.276E+02   0.218E+01 0.308E+00 -.290E+01
   0.355E+01 -.258E+02 0.592E+01   -.658E+01 0.241E+02 -.378E+01   0.296E+01 0.170E+01 -.212E+01
   -.248E+01 -.130E+02 -.166E+02   -.107E+01 0.110E+02 0.190E+02   0.349E+01 0.188E+01 -.231E+01
   -.156E+01 -.182E+02 -.138E+02   -.186E+01 0.161E+02 0.159E+02   0.336E+01 0.206E+01 -.198E+01
   -.184E+01 -.210E+02 -.131E+02   -.179E+01 0.187E+02 0.152E+02   0.357E+01 0.224E+01 -.203E+01
   -.870E+00 -.213E+02 -.129E+02   -.248E+01 0.192E+02 0.149E+02   0.329E+01 0.214E+01 -.196E+01
   0.547E+00 -.185E+02 -.149E+02   -.394E+01 0.164E+02 0.169E+02   0.334E+01 0.214E+01 -.200E+01
   -.384E+00 -.178E+02 -.129E+02   -.311E+01 0.157E+02 0.150E+02   0.343E+01 0.209E+01 -.204E+01
   -.533E-01 -.213E+02 -.132E+02   -.337E+01 0.191E+02 0.152E+02   0.336E+01 0.215E+01 -.199E+01
   0.231E+01 0.187E+02 0.144E+02   0.116E+01 -.166E+02 -.164E+02   -.342E+01 -.209E+01 0.196E+01
   0.277E+00 0.186E+02 0.122E+02   0.314E+01 -.164E+02 -.142E+02   -.335E+01 -.221E+01 0.197E+01
   0.147E+02 0.329E+02 0.230E+02   -.115E+02 -.305E+02 -.249E+02   -.319E+01 -.239E+01 0.192E+01
   0.936E+00 0.194E+02 0.131E+02   0.252E+01 -.175E+02 -.152E+02   -.341E+01 -.188E+01 0.202E+01
   -.992E-01 0.175E+02 0.149E+02   0.356E+01 -.153E+02 -.169E+02   -.340E+01 -.208E+01 0.201E+01
   0.681E+00 0.189E+02 0.935E+01   0.282E+01 -.168E+02 -.114E+02   -.345E+01 -.210E+01 0.205E+01
   -.252E+01 0.242E+02 0.170E+02   0.573E+01 -.218E+02 -.188E+02   -.315E+01 -.233E+01 0.178E+01
   0.679E+00 0.201E+02 0.143E+02   0.269E+01 -.178E+02 -.163E+02   -.331E+01 -.227E+01 0.196E+01
   0.696E+02 0.669E+02 -.183E+02   -.825E+02 -.796E+02 0.254E+02   0.105E+02 0.104E+02 -.583E+01
   0.665E+02 0.675E+02 -.187E+02   -.793E+02 -.802E+02 0.250E+02   0.104E+02 0.104E+02 -.510E+01
   0.659E+02 0.696E+02 -.158E+02   -.787E+02 -.821E+02 0.222E+02   0.104E+02 0.102E+02 -.521E+01
   0.657E+02 0.690E+02 -.186E+02   -.786E+02 -.817E+02 0.250E+02   0.104E+02 0.103E+02 -.524E+01
   -.265E+02 0.924E+02 -.349E+02   0.104E+02 -.105E+03 0.425E+02   0.132E+02 0.105E+02 -.619E+01
   0.631E+02 0.669E+02 -.189E+02   -.757E+02 -.797E+02 0.255E+02   0.102E+02 0.104E+02 -.532E+01
   0.654E+02 0.655E+02 -.180E+02   -.783E+02 -.781E+02 0.245E+02   0.105E+02 0.103E+02 -.529E+01
   0.653E+02 0.683E+02 -.196E+02   -.783E+02 -.808E+02 0.260E+02   0.105E+02 0.102E+02 -.523E+01
   -.666E+02 -.686E+02 0.152E+02   0.795E+02 0.812E+02 -.215E+02   -.105E+02 -.103E+02 0.514E+01
   -.645E+02 -.772E+02 0.141E+02   0.775E+02 0.894E+02 -.206E+02   -.106E+02 -.993E+01 0.528E+01
   -.698E+02 -.662E+02 0.187E+02   0.828E+02 0.785E+02 -.250E+02   -.105E+02 -.100E+02 0.509E+01
   -.693E+02 -.554E+02 0.884E+01   0.822E+02 0.679E+02 -.149E+02   -.104E+02 -.102E+02 0.494E+01
   -.648E+02 -.653E+02 0.171E+02   0.776E+02 0.779E+02 -.235E+02   -.104E+02 -.102E+02 0.520E+01
   -.647E+02 -.733E+02 0.212E+02   0.774E+02 0.866E+02 -.278E+02   -.103E+02 -.108E+02 0.537E+01
   -.621E+02 -.713E+02 0.239E+02   0.748E+02 0.843E+02 -.307E+02   -.103E+02 -.105E+02 0.555E+01
   -.633E+02 -.644E+02 0.198E+02   0.762E+02 0.769E+02 -.266E+02   -.104E+02 -.102E+02 0.551E+01
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 -----------------------------------------------------------------------------------------------
   0.202E+01 -.227E+01 0.302E+01   0.583E-12 -.341E-12 -.101E-11   -.167E+01 0.204E+01 -.249E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59699      2.64016      4.99018         0.008595      0.000065     -0.002247
      1.59343     -1.04772     11.89619        -0.000640     -0.002030     -0.001009
      1.79955     10.15190      5.00964         0.002873     -0.002169      0.007136
     -0.18939      6.47157     11.88564         0.002380     -0.002189     -0.002497
     10.91340      2.61475      5.00719         0.000219      0.000720      0.002464
      8.92664     -1.03882     11.88238        -0.000249      0.001045     -0.001955
      9.10251     10.11744      5.01729        -0.000595      0.003099      0.000385
      7.12024      6.48081     11.86511        -0.000976      0.002861      0.000005
     -0.05209      1.26481      1.86122        -0.001137      0.000567      0.002292
     -2.02208     -2.40732      8.75889        -0.000165      0.000909     -0.000783
     -1.86065      8.76537      1.86732        -0.002263     -0.002050     -0.004738
     -3.82801      5.12482      8.75065         0.002883     -0.004059     -0.001450
      7.28071      1.24361      1.88916        -0.001646      0.002928      0.000979
      5.31151     -2.36705      8.72452         0.004610     -0.001401     -0.002719
      5.48201      8.77406      1.86655         0.000004      0.003503     -0.000038
      3.48436      5.11843      8.75585         0.001059      0.000362     -0.000997
      1.86028     -5.26931     12.34195        -0.003036      0.004891      0.011609
      2.04171      5.94881      5.45351         0.001775      0.001931      0.003386
      0.05596      2.29595     12.32531         0.009444     -0.007040     -0.002409
     11.18862     -1.58716      5.45169        -0.002477      0.010758     -0.000775
      9.17884     -5.23915     12.33082         0.002166      0.005295      0.000897
      9.36976      5.94404      5.45219        -0.001439      0.002832     -0.000863
      7.37974      2.27779     12.33351        -0.004639      0.008037     -0.001990
     -0.30291      5.45516      1.42291         0.001194     -0.008882     -0.008310
     -2.27863      1.81559      8.31015         0.000691      0.001594     -0.005573
     -2.12339     12.95918      1.40425        -0.002877     -0.005916      0.003398
     -4.10122      9.29644      8.31166        -0.001877     -0.001757     -0.009221
      7.01762      5.44776      1.43389         0.003338     -0.001777      0.001297
      5.04242      1.78557      8.30955        -0.001095      0.006585     -0.008018
      5.22469     12.95929      1.42056        -0.000348      0.003214      0.005622
      3.22523      9.34240      8.30515         0.002459     -0.005586     -0.005855
      3.83056      5.38922      1.16362        -0.002741      0.000241     -0.000905
      1.84852      1.73825      8.05096         0.002521     -0.005099     -0.002730
      2.03216     12.89052      1.14326         0.007972     -0.002251     -0.009513
      0.02982      9.28762      8.04515        -0.005692     -0.002975     -0.005420
     11.15724      5.38586      1.16800        -0.003539     -0.005594     -0.001876
      9.19508      1.74041      8.06819         0.006155      0.004848     -0.000708
      9.34889     12.90975      1.15440         0.001475     -0.000007      0.001555
      7.36391      9.23832      8.06149        -0.000535      0.000610     -0.000611
     -0.29056     -1.50360      5.71023        -0.009158     -0.000169      0.004384
     -2.28152     -5.16808     12.57044        -0.001145     -0.001873      0.003602
     -2.09167      6.01453      5.70935         0.001943      0.003312      0.000824
     -4.08378      2.33634     12.58401         0.000588     -0.002277      0.002736
      7.11124     -1.50730      5.72823        -0.007894     -0.001804      0.006723
      5.04552     -5.17895     12.59681         0.000608     -0.003645      0.001286
      5.22787      5.99923      5.71928         0.003503     -0.001066     -0.000768
      3.24515      2.34956     12.58416         0.012308      0.008433     -0.000130
      3.77049      2.41213      1.04492         0.002674      0.003405     -0.003786
      1.76888     -1.27012      8.00959        -0.004519     -0.002766     -0.003115
      1.97312      9.92212      1.05659         0.004433     -0.005917     -0.009600
     -0.00883      6.29614      7.93989         0.005244     -0.008383     -0.002745
     11.10665      2.40193      1.06659         0.005041     -0.003952     -0.001261
      9.18918     -1.24282      7.96393        -0.001589      0.003052     -0.001384
      9.30054      9.92438      1.05955        -0.014321      0.002676     -0.006707
      7.31874      6.26025      7.94467        -0.001058      0.004014     -0.003415
     -0.23606      1.48041      5.81986         0.003878      0.001939     -0.001311
     -2.22368     -2.18697     12.68749        -0.001972     -0.000593      0.004334
     -2.05223      8.99687      5.81548        -0.000497     -0.003663      0.009669
     -4.02939      5.31127     12.68244        -0.006041      0.003206      0.002725
      7.10202      1.46554      5.83184        -0.001932      0.001806      0.003541
      5.09639     -2.19504     12.70111        -0.000074      0.003614      0.003031
      5.27597      8.98519      5.82353         0.008041     -0.001647     -0.000257
      3.29348      5.33193     12.68135        -0.000939     -0.005819      0.001534
      3.63969     -0.21016      2.67430         0.001264     -0.004496     -0.007235
      1.61416     -3.86968      9.63980         0.000208      0.001975     -0.006734
      1.83905      7.31404      2.72442         0.004206     -0.007439     -0.005104
     -0.13459      3.67918      9.60353        -0.001229     -0.003251      0.005616
     10.96154     -0.21046      2.72548         0.000233     -0.004363      0.000460
      8.99097     -3.85801      9.61594         0.009192     -0.003954      0.006479
      9.16324      7.31270      2.72698        -0.005919     -0.005873     -0.004894
      7.18203      3.64777      9.61506        -0.000520      0.000873      0.003987
     -0.09885      4.08952      4.15027        -0.002910      0.001297      0.001733
     -2.08289      0.42521     11.02526         0.003940      0.008689      0.004805
     -1.96415     11.59549      4.11755        -0.000599      0.000469      0.012591
     -3.88912      7.92583     11.02874        -0.006404      0.000606      0.003585
      7.22444      4.07919      4.15965        -0.002014      0.002514      0.000274
      5.23846      0.41591     11.03563        -0.014661      0.009717      0.007799
      5.46118     11.58895      4.14619         0.002136      0.006238      0.002132
      3.43448      7.94476     11.02234         0.001687      0.004492      0.008699
     -1.80521     -1.94659      5.85532         0.009448      0.004028     -0.006964
     -3.80178     -5.61347     12.70290         0.000678      0.007463      0.002532
     -3.61381      5.57418      5.83851        -0.001683     -0.001351     -0.001079
     -5.60542      1.89706     12.71775        -0.003257     -0.004089      0.002570
      5.60631     -1.96745      5.91652         0.003519      0.000456      0.002263
      3.52770     -5.63495     12.73133        -0.000145      0.005725      0.000889
      3.70453      5.56189      5.84838         0.001687      0.005325     -0.009059
      1.72111      1.91685     12.71502         0.001591     -0.000693      0.003823
      5.35332      5.82893      1.03981        -0.006225     -0.004778     -0.003326
      3.37570      2.15848      7.92009         0.004900     -0.002522     -0.000705
      3.55704     13.32066      1.02635         0.004163     -0.005148      0.001340
      1.55550      9.72227      7.92598        -0.003645     -0.001418      0.001056
     12.67950      5.82742      1.03742        -0.004396     -0.004534     -0.000844
     10.70872      2.20594      7.92698        -0.001801     -0.004974      0.002303
     10.86901     13.35407      1.01032         0.002277     -0.008027      0.006453
      8.88637      9.67002      7.91888        -0.003261     -0.000495     -0.000047
      3.87816      1.35094      2.25705        -0.003173     -0.003362      0.004759
      1.79577     -2.28628      9.26481         0.001262     -0.003689     -0.001015
      2.10320      8.86869      2.27873        -0.005614      0.000259      0.002891
      0.12129      5.23883      9.16257         0.004988      0.000298      0.000781
     11.22240      1.34964      2.29291        -0.002915      0.000408     -0.000852
      9.29383     -2.30557      9.18145        -0.006580      0.004744      0.005872
      9.41815      8.87021      2.28353        -0.001358      0.007252      0.002850
      7.44991      5.20040      9.16168        -0.003916      0.004338      0.004630
     -0.36122      2.53374      4.59664         0.003298      0.000868      0.000589
     -2.33722     -1.13370     11.46308        -0.006754      0.003469     -0.011063
     -2.20334     10.04422      4.58699         0.008596      0.006870     -0.002289
     -4.16431      6.37161     11.46741        -0.000882     -0.000800     -0.005339
      6.97414      2.52424      4.61268        -0.000318      0.002386      0.002775
      4.97268     -1.13894     11.48003        -0.000620     -0.003899     -0.002413
      5.17697     10.03754      4.59548         0.008338     -0.003550     -0.004971
      3.17212      6.38353     11.45418         0.002027      0.007866     -0.000749
      5.02628      2.31867      0.09341         0.000753     -0.006347      0.001589
      3.08816     -1.43923      7.15213        -0.007273     -0.010264      0.010263
      3.21907      9.85572      0.08591         0.012092     -0.003606     -0.008422
      1.23688      6.21765      6.96930         0.001804      0.004841      0.001747
     12.35685      2.31628      0.10094        -0.005258     -0.002275     -0.001015
     10.43055     -1.32779      6.99134        -0.006992     -0.000272      0.005158
     10.55021      9.83898      0.09594         0.004648     -0.003504     -0.007779
      8.56260      6.19555      6.97080         0.001651     -0.001660      0.001254
     -1.48153      1.55744      6.78865        -0.000804     -0.003007      0.000286
     -3.46853     -2.10455     13.65984        -0.003127      0.001242      0.001143
     -3.29415      9.06011      6.79122        -0.002437      0.005643     -0.001458
     -5.27088      5.38958     13.65770         0.003223      0.008711      0.001601
      5.84648      1.52387      6.79112         0.001508      0.007196      0.001498
      3.85423     -2.11523     13.67555        -0.005265      0.004145     -0.003991
      4.01889      9.07450      6.77938        -0.006080      0.007075     -0.003627
      2.04668      5.40955     13.65078         0.014059     -0.002437     -0.005324
      4.84956     -1.08335      2.04783        -0.007112      0.004828     -0.002732
      2.83871     -4.70910      8.97570         0.005749     -0.001145     -0.002358
      3.04819      6.42707      2.10043        -0.003873      0.003333     -0.005085
      1.07962      2.79427      8.98216        -0.001081     -0.000834     -0.005116
     12.17472     -1.08895      2.09785         0.005155      0.001684     -0.004466
     10.19662     -4.76270      9.01133         0.001040      0.002413     -0.003029
     10.37512      6.42863      2.10238         0.001793     -0.001860     -0.006426
      8.40028      2.75717      9.01667         0.002909      0.008570     -0.006070
     -1.30917      4.97841      4.76917        -0.003427     -0.003690      0.002312
     -3.30345      1.29403     11.65105        -0.002926      0.002150      0.003598
      0.44944     -2.53972      4.73980        -0.009477     -0.011564     -0.009825
     -5.09589      8.82512     11.64189         0.000962     -0.001085     -0.000258
      6.00794      4.95942      4.78077        -0.000666      0.001231      0.001643
      4.02631      1.30532     11.65196        -0.010202      0.004932      0.011750
      4.27366     12.49776      4.77114         0.006653      0.006346      0.000061
      2.22570      8.82337     11.65564         0.000115     -0.001994      0.004177
      3.79102     -0.22891      4.26458        -0.004976     -0.013207      0.008357
      1.73205     -3.94956     11.22395        -0.003470     -0.001508      0.001898
      1.93459      7.26462      4.31577         0.001237      0.001481      0.001957
     -0.04598      3.62113     11.19547         0.008232     -0.009126      0.003020
     11.05360     -0.27002      4.31713         0.000758      0.000789      0.000594
      9.05987     -3.91163     11.20884        -0.000137     -0.000803     -0.007229
      9.25887      7.26406      4.31879        -0.002628     -0.003780      0.007447
      7.26005      3.60402     11.20772        -0.001928     -0.006607      0.002368
     -0.18783      4.13619      2.55805        -0.002206     -0.000140     -0.002425
     -2.16847      0.48870      9.43421        -0.000367     -0.006410      0.005508
     -2.05039     11.62812      2.52776         0.002115      0.002860     -0.001939
     -3.97602      7.97162      9.43655        -0.004260     -0.002051     -0.002948
      7.12461      4.12761      2.56804         0.001523     -0.002181      0.005944
      5.15391      0.46910      9.44431        -0.000183     -0.005778      0.000640
      5.35947     11.63972      2.55425         0.008780      0.000603      0.001270
      3.33920      8.01570      9.43220         0.004011     -0.000485     -0.006826
      3.67939      3.87865      1.72492         0.000039     -0.001868     -0.000523
      1.67868      0.22992      8.61481        -0.006206     -0.003696      0.002606
      1.86861     11.39163      1.73175         0.006078     -0.002678     -0.004262
     -0.11738      7.77168      8.60164        -0.001769      0.001710     -0.001272
     11.01157      3.87538      1.73402         0.002374      0.002737     -0.004563
      9.09016      0.22775      8.63440        -0.007804      0.002759      0.007098
      9.20437     11.40006      1.72042        -0.000064     -0.004667     -0.001034
      7.21425      7.72733      8.62378        -0.000455     -0.002583     -0.002969
     -0.13708      0.00765      5.15259         0.003235      0.000191     -0.000938
     -2.13459     -3.65627     12.00982        -0.000275     -0.004943      0.003008
     -1.94111      7.52544      5.14667         0.001145      0.006990      0.001845
     -3.93702      3.84214     12.00904        -0.012548     -0.005453      0.005142
      7.22969      0.00154      5.15277         0.003936     -0.003835      0.010614
      5.18642     -3.66819     12.03419        -0.005704     -0.005410      0.003163
      5.37521      7.51071      5.15964        -0.002199      0.001568      0.001878
      3.39704      3.85868     12.01553         0.000402     -0.005601      0.008124
      1.30891      4.54891      4.72761         0.001809      0.005070      0.002959
     -0.67967      0.89548     11.60404         0.007488      0.013031      0.004661
     -0.55591     12.07089      4.68358         0.015827      0.005905      0.026010
     -2.47962      8.37071     11.61458        -0.001714      0.004832     -0.001627
      8.63330      4.54662      4.72684         0.006468      0.002465     -0.000718
      6.64576      0.87687     11.61245         0.001280      0.001998      0.002139
      6.87318     12.03971      4.72176         0.007121     -0.002368      0.003705
      4.84289      8.40041     11.60165        -0.006205     -0.002988     -0.002490
      2.22391     -0.68770      2.13835         0.003015     -0.001183     -0.003474
      0.21532     -4.34656      9.05874        -0.006193     -0.005455      0.002486
      0.43013      6.85365      2.15060         0.001520      0.002301     -0.001377
     -1.54126      3.21490      9.02957         0.000868     -0.001685     -0.000266
      9.55504     -0.67316      2.14539         0.005649     -0.003461      0.007052
      7.58426     -4.30116      9.02251        -0.008075     -0.006759     -0.006975
      7.75381      6.84654      2.15892        -0.001919     -0.001002     -0.003690
      5.77850      3.18619      9.02987        -0.000498      0.004217      0.003468
      1.16568      1.77300      6.57863         0.006504     -0.000395     -0.003548
     -0.82343     -1.89196     13.44987        -0.001430      0.003896     -0.002439
     -0.65257      9.31368      6.56984        -0.004897      0.003068     -0.004457
     -2.62012      5.59750     13.42949         0.000411      0.004848     -0.005677
      8.49443      1.76786      6.60466         0.001247      0.005371      0.000741
      6.49919     -1.89723     13.45691         0.001806      0.005740      0.001335
      6.66947      9.27565      6.59582        -0.004640      0.001952      0.006027
      4.68839      5.63547     13.44531         0.003150      0.003865     -0.007314
      2.37253      2.11875      0.28305        -0.000808     -0.002249      0.004088
      0.41516     -1.55179      7.16872         0.004642     -0.003854      0.000140
      0.57435      9.62148      0.29618        -0.006144     -0.001553     -0.005064
     -1.40635      5.98614      7.17998         0.002682     -0.004618      0.000751
      9.70831      2.10198      0.30602        -0.004896      0.003029     -0.004982
      7.80512     -1.52929      7.19002        -0.004250     -0.000426     -0.002785
      7.90072      9.62756      0.29748         0.003545      0.001990     -0.006484
      5.91644      5.96418      7.18809         0.002842     -0.000473      0.000920
      3.84952     -1.56032      5.48963        -0.010811      0.003303     -0.019345
 -----------------------------------------------------------------------------------
    total drift:                                0.005401      0.058893      0.086752


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84720298 eV

  energy  without entropy=    -2156.84720298  energy(sigma->0) =    -2156.84720298

 d Force = 0.3951307E-03[ 0.169E-03, 0.621E-03]  d Energy = 0.4029617E-03-0.783E-05
 d Force =-0.2172328E+00[-0.218E+00,-0.216E+00]  d Ewald  =-0.2172337E+00 0.884E-06


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


    POTLOK:  cpu time      1.5771: real time      1.5832


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000403  1 .order   -0.000395   -0.000621   -0.000169
  (g-gl).g = 0.129E-02      g.g   = 0.129E-02  gl.gl    = 0.233E-02
 g(Force)  = 0.129E-02   g(Stress)= 0.000E+00 ortho     = 0.645E-04
 gamma     =   0.55462
 trial     =   0.46663
 opt step  =   0.62055  (harmonic =   0.64186) maximal distance =0.00131979
 next E    = -2156.847231   (d E  =  -0.00043)


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


    WAVPRE:  cpu time      0.0201: real time      0.0846
    FEWALD:  cpu time      0.0107: real time      0.0108
    ORTHCH:  cpu time      0.6679: real time      0.6711
    POTLOK:  cpu time      1.5769: real time      1.5829
    EDDIAG:  cpu time     83.0552: real time     83.5608
    CHARGE:  cpu time      0.2212: real time      0.2222
 writing wavefunctions
     LOOP+:  cpu time   2208.4834: real time   2230.6146


--------------------------------------- Ionic step       25  -------------------------------------------




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


    POTLOK:  cpu time      2.0028: real time      2.0120
    SETDIJ:  cpu time      1.9435: real time      1.9527
    TRIAL :  cpu time     84.7575: real time     85.2779
    CORREC:  cpu time     83.6147: real time     84.0545
    CHARGE:  cpu time      0.2231: real time      0.2241
    --------------------------------------------
      LOOP:  cpu time    172.5570: real time    173.5368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2008413E-02  (-0.1669311E-02)
 number of electron    1125.0000006 magnetization       3.0000001
 augmentation part      144.4777823 magnetization       2.2105482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.86972848
  -Hartree energ DENC   =    -27400.54310608
  -exchange      EXHF   =      4799.21113109
  -V(xc)+E(xc)   XCENC  =      1949.72814063
  PAW double counting   =    317022.31379310  -316191.75067398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.31864013
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84519367 eV

  energy without entropy =    -2156.84519367  energy(sigma->0) =    -2156.84519367
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0556
    SETDIJ:  cpu time      1.5213: real time      1.5276
    TRIAL :  cpu time     83.2175: real time     83.6347
    CORREC:  cpu time     83.5896: real time     84.0174
    CHARGE:  cpu time      0.2236: real time      0.2245
    --------------------------------------------
      LOOP:  cpu time    168.6190: real time    169.4735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1669311E-02  (-0.3084791E-03)
 number of electron    1125.0000006 magnetization       3.0000001
 augmentation part      144.4781247 magnetization       2.2105077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.86972848
  -Hartree energ DENC   =    -27400.52047940
  -exchange      EXHF   =      4799.20510294
  -V(xc)+E(xc)   XCENC  =      1949.72543272
  PAW double counting   =    317022.32717046  -316191.76084481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.33740657
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84686298 eV

  energy without entropy =    -2156.84686298  energy(sigma->0) =    -2156.84686298
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0556
    SETDIJ:  cpu time      1.5225: real time      1.5280
    TRIAL :  cpu time     83.5606: real time     83.9806
    CORREC:  cpu time     83.5465: real time     83.9719
    CHARGE:  cpu time      0.2232: real time      0.2242
    --------------------------------------------
      LOOP:  cpu time    168.9091: real time    169.7736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3084790E-03  (-0.5027398E-04)
 number of electron    1125.0000006 magnetization       3.0000001
 augmentation part      144.4780437 magnetization       2.2104877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.86972848
  -Hartree energ DENC   =    -27400.56184689
  -exchange      EXHF   =      4799.20960526
  -V(xc)+E(xc)   XCENC  =      1949.72755220
  PAW double counting   =    317021.90688659  -316191.34320733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30032298
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84717146 eV

  energy without entropy =    -2156.84717146  energy(sigma->0) =    -2156.84717146
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0541: real time      0.0544
    SETDIJ:  cpu time      1.5228: real time      1.5283
    TRIAL :  cpu time    119.9320: real time    121.6687
    CORREC:  cpu time    118.7957: real time    122.6284
    CHARGE:  cpu time      3.3136: real time      3.3281
    --------------------------------------------
      LOOP:  cpu time    243.6297: real time    249.2216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5027403E-04  (-0.1099165E-04)
 number of electron    1125.0000006 magnetization       3.0000001
 augmentation part      144.4780087 magnetization       2.2105031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.86972848
  -Hartree energ DENC   =    -27400.56220596
  -exchange      EXHF   =      4799.20940821
  -V(xc)+E(xc)   XCENC  =      1949.72729628
  PAW double counting   =    317022.30244186  -316191.73781507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30050874
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84722174 eV

  energy without entropy =    -2156.84722174  energy(sigma->0) =    -2156.84722174
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0540: real time      0.0542
    SETDIJ:  cpu time      1.5198: real time      1.5256
    TRIAL :  cpu time     83.5343: real time     83.9467
    CORREC:  cpu time     83.7295: real time     84.1287
    CHARGE:  cpu time      0.2268: real time      0.2280
    --------------------------------------------
      LOOP:  cpu time    169.1042: real time    169.9252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1099186E-04  (-0.3191593E-05)
 number of electron    1125.0000006 magnetization       3.0000001
 augmentation part      144.4780147 magnetization       2.2105097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.86972848
  -Hartree energ DENC   =    -27400.55685259
  -exchange      EXHF   =      4799.20899183
  -V(xc)+E(xc)   XCENC  =      1949.72704991
  PAW double counting   =    317022.63166762  -316192.06721955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30503163
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84723273 eV

  energy without entropy =    -2156.84723273  energy(sigma->0) =    -2156.84723273
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0546
    SETDIJ:  cpu time      1.5223: real time      1.5279
    TRIAL :  cpu time     83.6207: real time     84.0181
    CORREC:  cpu time     83.7710: real time     84.1391
    CHARGE:  cpu time      0.2231: real time      0.2241
    --------------------------------------------
      LOOP:  cpu time    169.1928: real time    169.9680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3191627E-05  (-0.1143506E-05)
 number of electron    1125.0000006 magnetization       3.0000001
 augmentation part      144.4780221 magnetization       2.2105081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.86972848
  -Hartree energ DENC   =    -27400.55520763
  -exchange      EXHF   =      4799.20908598
  -V(xc)+E(xc)   XCENC  =      1949.72708803
  PAW double counting   =    317022.67105672  -316192.10664539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30677533
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84723592 eV

  energy without entropy =    -2156.84723592  energy(sigma->0) =    -2156.84723592
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0554
    SETDIJ:  cpu time      1.5228: real time      1.5283
    TRIAL :  cpu time     83.5624: real time     83.9783
    CORREC:  cpu time     83.7815: real time     84.2616
    CHARGE:  cpu time      0.2219: real time      0.2229
    --------------------------------------------
      LOOP:  cpu time    169.1555: real time    170.0664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1143789E-05  (-0.6769199E-06)
 number of electron    1125.0000006 magnetization       3.0000001
 augmentation part      144.4780174 magnetization       2.2105051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.86972848
  -Hartree energ DENC   =    -27400.55827737
  -exchange      EXHF   =      4799.20933979
  -V(xc)+E(xc)   XCENC  =      1949.72721800
  PAW double counting   =    317022.56392580  -316191.99952116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30408380
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84723706 eV

  energy without entropy =    -2156.84723706  energy(sigma->0) =    -2156.84723706
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0551
    SETDIJ:  cpu time      1.5209: real time      1.5265
    TRIAL :  cpu time     83.6886: real time     84.2017
    CORREC:  cpu time     83.5789: real time     84.0827
    EDDIAG:  cpu time    107.1616: real time    110.6331
    CHARGE:  cpu time      0.2210: real time      0.2220
    --------------------------------------------
      LOOP:  cpu time    276.2270: real time    280.7346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6767987E-06  (-0.5573493E-06)
 number of electron    1125.0000006 magnetization       3.0000001
 augmentation part      144.4780013 magnetization       2.2105023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.86972848
  -Hartree energ DENC   =    -27400.56020897
  -exchange      EXHF   =      4799.20914574
  -V(xc)+E(xc)   XCENC  =      1949.72723917
  PAW double counting   =    317022.49395985  -316191.92963344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.30212795
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84723774 eV

  energy without entropy =    -2156.84723774  energy(sigma->0) =    -2156.84723774
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9799


 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  -6.4461       2  -6.3507       3  -6.4364       4  -6.3601       5  -6.4138
       6  -6.3749       7  -6.3772       8  -6.3865       9  -6.4153      10  -6.3631
      11  -6.3897      12  -6.3638      13  -6.4128      14  -6.1858      15  -6.3981
      16  -6.4121      17 -69.3468      18 -69.4025      19 -69.4015      20 -69.3611
      21 -69.3955      22 -69.4031      23 -69.3847      24 -69.4139      25 -69.3842
      26 -69.4153      27 -69.3753      28 -69.3986      29 -69.3879      30 -69.4163
      31 -69.4215      32 -84.0315      33 -84.0492      34 -84.0251      35 -84.0460
      36 -84.0327      37 -84.0130      38 -84.0191      39 -84.0085      40 -84.0125
      41 -84.0293      42 -84.0234      43 -84.0153      44 -83.8780      45 -84.0186
      46 -84.0325      47 -84.0204      48 -83.9894      49 -83.9753      50 -84.0172
      51 -84.0279      52 -84.0243      53 -83.9569      54 -84.0098      55 -84.0211
      56 -84.0235      57 -84.0273      58 -84.0387      59 -84.0123      60 -84.0060
      61 -84.0011      62 -84.0254      63 -84.0153      64 -83.6923      65 -83.6358
      66 -83.6830      67 -83.6955      68 -83.6846      69 -83.6750      70 -83.6860
      71 -83.6714      72 -83.6869      73 -83.6660      74 -83.7082      75 -83.6901
      76 -83.6856      77 -83.6625      78 -83.6789      79 -83.6772      80 -64.7134
      81 -64.7573      82 -64.7560      83 -64.7525      84 -64.6499      85 -64.7616
      86 -64.7685      87 -64.7469      88 -64.7646      89 -64.7609      90 -64.7656
      91 -64.7492      92 -64.7629      93 -64.7486      94 -64.7611      95 -64.7429
      96 -65.5764      97 -65.5389      98 -65.5732      99 -65.5797     100 -65.5681
     101 -65.5660     102 -65.5667     103 -65.5710     104 -65.5768     105 -65.5628
     106 -65.6241     107 -65.5695     108 -65.5693     109 -65.5463     110 -65.5772
     111 -65.5759     112 -64.6368     113 -64.7065     114 -64.6454     115 -64.6403
     116 -64.6549     117 -64.6216     118 -64.6331     119 -64.6520     120 -64.6488
     121 -64.6528     122 -64.6513     123 -64.6543     124 -64.6360     125 -64.6269
     126 -64.6494     127 -64.6420     128 -65.4821     129 -65.4372     130 -65.4521
     131 -65.4634     132 -65.4424     133 -65.4333     134 -65.4524     135 -65.4356
     136 -65.4464     137 -65.4391     138 -65.4818     139 -65.4562     140 -65.4567
     141 -65.4336     142 -65.4207     143 -65.4356     144 -64.7041     145 -64.3811
     146 -64.4254     147 -64.4283     148 -64.4252     149 -64.4072     150 -64.4247
     151 -64.4115     152 -64.4273     153 -64.4120     154 -64.4692     155 -64.4260
     156 -64.4218     157 -64.4011     158 -64.4366     159 -64.4175     160 -65.4532
     161 -65.4717     162 -65.4475     163 -65.4321     164 -65.4415     165 -65.4333
     166 -65.4280     167 -65.4365     168 -65.4611     169 -65.4399     170 -65.4379
     171 -65.4305     172 -65.4069     173 -65.4196     174 -65.4444     175 -65.4330
     176 -64.3996     177 -64.3843     178 -64.6882     179 -64.4067     180 -64.3988
     181 -64.3831     182 -64.4059     183 -64.3924     184 -64.4622     185 -64.3765
     186 -64.3989     187 -64.3924     188 -64.3989     189 -64.3888     190 -64.3929
     191 -64.3863     192 -65.5388     193 -65.5338     194 -65.5220     195 -65.5255
     196 -65.5243     197 -65.5122     198 -65.5246     199 -65.5167     200 -65.5310
     201 -65.5676     202 -65.5258     203 -65.5160     204 -65.5219     205 -65.4520
     206 -65.5150     207 -65.5290     208 -41.6648



 E-fermi :  -0.8818     XC(G=0):  -6.7121     alpha+bet : -9.1957

 Fermi energy:        -1.5382584524

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7903      1.00000
      2     -23.7647      1.00000
      3     -23.7527      1.00000
      4     -23.7490      1.00000
      5     -23.6388      1.00000
      6     -23.6272      1.00000
      7     -23.6129      1.00000
      8     -23.6114      1.00000
      9     -23.3739      1.00000
     10     -23.3428      1.00000
     11     -23.3369      1.00000
     12     -23.3167      1.00000
     13     -23.3059      1.00000
     14     -23.2871      1.00000
     15     -23.2714      1.00000
     16     -23.2529      1.00000
     17     -23.0724      1.00000
     18     -23.0458      1.00000
     19     -23.0344      1.00000
     20     -23.0203      1.00000
     21     -23.0176      1.00000
     22     -23.0120      1.00000
     23     -22.9983      1.00000
     24     -22.9943      1.00000
     25     -22.9929      1.00000
     26     -22.9803      1.00000
     27     -22.9607      1.00000
     28     -22.9578      1.00000
     29     -22.6278      1.00000
     30     -22.5923      1.00000
     31     -22.5775      1.00000
     32     -22.5542      1.00000
     33     -22.4577      1.00000
     34     -22.3880      1.00000
     35     -22.3727      1.00000
     36     -22.3570      1.00000
     37     -22.3509      1.00000
     38     -22.3291      1.00000
     39     -22.3169      1.00000
     40     -22.3116      1.00000
     41     -22.3001      1.00000
     42     -22.2982      1.00000
     43     -22.2782      1.00000
     44     -22.2683      1.00000
     45     -21.8537      1.00000
     46     -21.8524      1.00000
     47     -21.8317      1.00000
     48     -21.8271      1.00000
     49     -21.8251      1.00000
     50     -21.8245      1.00000
     51     -21.8232      1.00000
     52     -21.8178      1.00000
     53     -21.8144      1.00000
     54     -21.8127      1.00000
     55     -21.8096      1.00000
     56     -21.8091      1.00000
     57     -21.8013      1.00000
     58     -21.8009      1.00000
     59     -21.7994      1.00000
     60     -21.7968      1.00000
     61     -21.7960      1.00000
     62     -21.7933      1.00000
     63     -21.7827      1.00000
     64     -21.7784      1.00000
     65     -21.7392      1.00000
     66     -21.5472      1.00000
     67     -21.5053      1.00000
     68     -21.4903      1.00000
     69     -21.4871      1.00000
     70     -21.4683      1.00000
     71     -21.4145      1.00000
     72     -21.4037      1.00000
     73     -21.3921      1.00000
     74     -21.3729      1.00000
     75     -21.3716      1.00000
     76     -21.3605      1.00000
     77     -21.3565      1.00000
     78     -21.3540      1.00000
     79     -21.3477      1.00000
     80     -21.2646      1.00000
     81     -21.2341      1.00000
     82     -21.1777      1.00000
     83     -21.1395      1.00000
     84     -21.1209      1.00000
     85     -21.1015      1.00000
     86     -21.0964      1.00000
     87     -21.0795      1.00000
     88     -21.0622      1.00000
     89     -21.0597      1.00000
     90     -21.0439      1.00000
     91     -21.0352      1.00000
     92     -21.0189      1.00000
     93     -21.0055      1.00000
     94     -20.9966      1.00000
     95     -20.9903      1.00000
     96     -20.9872      1.00000
     97     -20.9823      1.00000
     98     -20.9770      1.00000
     99     -20.9625      1.00000
    100     -20.9518      1.00000
    101     -20.9513      1.00000
    102     -20.9453      1.00000
    103     -20.9387      1.00000
    104     -20.9358      1.00000
    105     -20.9310      1.00000
    106     -20.9272      1.00000
    107     -20.9212      1.00000
    108     -20.9208      1.00000
    109     -20.9007      1.00000
    110     -20.8961      1.00000
    111     -20.8854      1.00000
    112     -20.8598      1.00000
    113     -20.7683      1.00000
    114     -20.7460      1.00000
    115     -20.7407      1.00000
    116     -20.7345      1.00000
    117     -20.7272      1.00000
    118     -20.7203      1.00000
    119     -20.7170      1.00000
    120     -20.7112      1.00000
    121     -20.6366      1.00000
    122     -20.5559      1.00000
    123     -20.5540      1.00000
    124     -20.5536      1.00000
    125     -20.5490      1.00000
    126     -20.5456      1.00000
    127     -20.5423      1.00000
    128     -20.5382      1.00000
    129     -13.7339      1.00000
    130     -13.7190      1.00000
    131     -13.7103      1.00000
    132     -13.7063      1.00000
    133     -13.7026      1.00000
    134     -13.7011      1.00000
    135     -13.6979      1.00000
    136     -13.6964      1.00000
    137     -13.6886      1.00000
    138     -13.6839      1.00000
    139     -13.6815      1.00000
    140     -13.6788      1.00000
    141     -13.6770      1.00000
    142     -13.6766      1.00000
    143     -13.6743      1.00000
    144     -13.6694      1.00000
    145     -13.6680      1.00000
    146     -13.6658      1.00000
    147     -13.6612      1.00000
    148     -13.6589      1.00000
    149     -13.6585      1.00000
    150     -13.6574      1.00000
    151     -13.6552      1.00000
    152     -13.6508      1.00000
    153     -13.6490      1.00000
    154     -13.6468      1.00000
    155     -13.6417      1.00000
    156     -13.6399      1.00000
    157     -13.6333      1.00000
    158     -13.6327      1.00000
    159     -13.6312      1.00000
    160     -13.6306      1.00000
    161     -13.6278      1.00000
    162     -13.6273      1.00000
    163     -13.6270      1.00000
    164     -13.6195      1.00000
    165     -13.6158      1.00000
    166     -13.6084      1.00000
    167     -13.6030      1.00000
    168     -13.5956      1.00000
    169     -13.5914      1.00000
    170     -13.5840      1.00000
    171     -13.5803      1.00000
    172     -13.5793      1.00000
    173     -13.5727      1.00000
    174     -13.4867      1.00000
    175     -13.4639      1.00000
    176     -13.4168      1.00000
    177     -11.7983      1.00000
    178     -11.6842      1.00000
    179     -11.6178      1.00000
    180     -11.5811      1.00000
    181     -11.1975      1.00000
    182     -11.1926      1.00000
    183     -11.0747      1.00000
    184     -11.0634      1.00000
    185     -11.0230      1.00000
    186     -10.9481      1.00000
    187     -10.9420      1.00000
    188     -10.8995      1.00000
    189     -10.8941      1.00000
    190     -10.8336      1.00000
    191     -10.7962      1.00000
    192     -10.7380      1.00000
    193     -10.3987      1.00000
    194     -10.3659      1.00000
    195     -10.3162      1.00000
    196     -10.3019      1.00000
    197     -10.2626      1.00000
    198     -10.2242      1.00000
    199     -10.1807      1.00000
    200     -10.1520      1.00000
    201     -10.0728      1.00000
    202     -10.0480      1.00000
    203     -10.0205      1.00000
    204     -10.0099      1.00000
    205      -9.4645      1.00000
    206      -9.2810      1.00000
    207      -9.1647      1.00000
    208      -9.1460      1.00000
    209      -9.1269      1.00000
    210      -9.1103      1.00000
    211      -9.0939      1.00000
    212      -9.0826      1.00000
    213      -9.0706      1.00000
    214      -9.0294      1.00000
    215      -9.0075      1.00000
    216      -8.9015      1.00000
    217      -8.8652      1.00000
    218      -8.7165      1.00000
    219      -8.6595      1.00000
    220      -8.6304      1.00000
    221      -8.5014      1.00000
    222      -8.4143      1.00000
    223      -8.3086      1.00000
    224      -8.2631      1.00000
    225      -8.2376      1.00000
    226      -8.2313      1.00000
    227      -8.2150      1.00000
    228      -8.2132      1.00000
    229      -8.1936      1.00000
    230      -8.1934      1.00000
    231      -8.1814      1.00000
    232      -8.1529      1.00000
    233      -8.1234      1.00000
    234      -8.1041      1.00000
    235      -8.0880      1.00000
    236      -8.0734      1.00000
    237      -8.0496      1.00000
    238      -8.0317      1.00000
    239      -8.0242      1.00000
    240      -8.0057      1.00000
    241      -7.9822      1.00000
    242      -7.9610      1.00000
    243      -7.9427      1.00000
    244      -7.9110      1.00000
    245      -7.8541      1.00000
    246      -7.8395      1.00000
    247      -7.8301      1.00000
    248      -7.7962      1.00000
    249      -7.7781      1.00000
    250      -7.7623      1.00000
    251      -7.7564      1.00000
    252      -7.7009      1.00000
    253      -7.6842      1.00000
    254      -7.6649      1.00000
    255      -7.6567      1.00000
    256      -7.6330      1.00000
    257      -7.5835      1.00000
    258      -7.3022      1.00000
    259      -7.1100      1.00000
    260      -7.0395      1.00000
    261      -7.0299      1.00000
    262      -7.0224      1.00000
    263      -7.0096      1.00000
    264      -7.0045      1.00000
    265      -6.9886      1.00000
    266      -6.9798      1.00000
    267      -6.9708      1.00000
    268      -6.9699      1.00000
    269      -6.9505      1.00000
    270      -6.8863      1.00000
    271      -6.8790      1.00000
    272      -6.8388      1.00000
    273      -6.8305      1.00000
    274      -6.8255      1.00000
    275      -6.8181      1.00000
    276      -6.8130      1.00000
    277      -6.8043      1.00000
    278      -6.7714      1.00000
    279      -6.7461      1.00000
    280      -6.6824      1.00000
    281      -6.6704      1.00000
    282      -6.6637      1.00000
    283      -6.6558      1.00000
    284      -6.6493      1.00000
    285      -6.6263      1.00000
    286      -6.6141      1.00000
    287      -6.5999      1.00000
    288      -6.5482      1.00000
    289      -6.5309      1.00000
    290      -6.5231      1.00000
    291      -6.5017      1.00000
    292      -6.4915      1.00000
    293      -6.4907      1.00000
    294      -6.4562      1.00000
    295      -6.4276      1.00000
    296      -6.4213      1.00000
    297      -6.4003      1.00000
    298      -6.3754      1.00000
    299      -6.3709      1.00000
    300      -6.3470      1.00000
    301      -6.3349      1.00000
    302      -6.3314      1.00000
    303      -6.3297      1.00000
    304      -6.2757      1.00000
    305      -6.2371      1.00000
    306      -6.2068      1.00000
    307      -6.1266      1.00000
    308      -6.1116      1.00000
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    768      12.0085      0.00000
 Fermi energy:        -0.8818117334

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7895      1.00000
      2     -23.7637      1.00000
      3     -23.7514      1.00000
      4     -23.7486      1.00000
      5     -23.6387      1.00000
      6     -23.6259      1.00000
      7     -23.6125      1.00000
      8     -23.6099      1.00000
      9     -23.3724      1.00000
     10     -23.3418      1.00000
     11     -23.3356      1.00000
     12     -23.3161      1.00000
     13     -23.3045      1.00000
     14     -23.2856      1.00000
     15     -23.2703      1.00000
     16     -23.2521      1.00000
     17     -23.0704      1.00000
     18     -23.0453      1.00000
     19     -23.0322      1.00000
     20     -23.0201      1.00000
     21     -23.0170      1.00000
     22     -23.0118      1.00000
     23     -22.9975      1.00000
     24     -22.9934      1.00000
     25     -22.9922      1.00000
     26     -22.9783      1.00000
     27     -22.9600      1.00000
     28     -22.9553      1.00000
     29     -22.6257      1.00000
     30     -22.5913      1.00000
     31     -22.5753      1.00000
     32     -22.5537      1.00000
     33     -22.4562      1.00000
     34     -22.3870      1.00000
     35     -22.3712      1.00000
     36     -22.3566      1.00000
     37     -22.3491      1.00000
     38     -22.3280      1.00000
     39     -22.3155      1.00000
     40     -22.3102      1.00000
     41     -22.2989      1.00000
     42     -22.2975      1.00000
     43     -22.2768      1.00000
     44     -22.2670      1.00000
     45     -21.8540      1.00000
     46     -21.8519      1.00000
     47     -21.8329      1.00000
     48     -21.8269      1.00000
     49     -21.8246      1.00000
     50     -21.8243      1.00000
     51     -21.8229      1.00000
     52     -21.8177      1.00000
     53     -21.8142      1.00000
     54     -21.8126      1.00000
     55     -21.8096      1.00000
     56     -21.8090      1.00000
     57     -21.8012      1.00000
     58     -21.8007      1.00000
     59     -21.7993      1.00000
     60     -21.7967      1.00000
     61     -21.7958      1.00000
     62     -21.7921      1.00000
     63     -21.7814      1.00000
     64     -21.7783      1.00000
     65     -21.7364      1.00000
     66     -21.5453      1.00000
     67     -21.5044      1.00000
     68     -21.4890      1.00000
     69     -21.4850      1.00000
     70     -21.4669      1.00000
     71     -21.4138      1.00000
     72     -21.4031      1.00000
     73     -21.3914      1.00000
     74     -21.3726      1.00000
     75     -21.3710      1.00000
     76     -21.3604      1.00000
     77     -21.3564      1.00000
     78     -21.3536      1.00000
     79     -21.3476      1.00000
     80     -21.2583      1.00000
     81     -21.2201      1.00000
     82     -21.1530      1.00000
     83     -21.1358      1.00000
     84     -21.1182      1.00000
     85     -21.0933      1.00000
     86     -21.0816      1.00000
     87     -21.0703      1.00000
     88     -21.0556      1.00000
     89     -21.0507      1.00000
     90     -21.0357      1.00000
     91     -21.0157      1.00000
     92     -21.0073      1.00000
     93     -21.0017      1.00000
     94     -20.9933      1.00000
     95     -20.9849      1.00000
     96     -20.9831      1.00000
     97     -20.9796      1.00000
     98     -20.9677      1.00000
     99     -20.9600      1.00000
    100     -20.9513      1.00000
    101     -20.9488      1.00000
    102     -20.9412      1.00000
    103     -20.9373      1.00000
    104     -20.9311      1.00000
    105     -20.9278      1.00000
    106     -20.9224      1.00000
    107     -20.9131      1.00000
    108     -20.8978      1.00000
    109     -20.8904      1.00000
    110     -20.8864      1.00000
    111     -20.8827      1.00000
    112     -20.7488      1.00000
    113     -20.7416      1.00000
    114     -20.7355      1.00000
    115     -20.7278      1.00000
    116     -20.7212      1.00000
    117     -20.7200      1.00000
    118     -20.7169      1.00000
    119     -20.7119      1.00000
    120     -20.6812      1.00000
    121     -20.5776      1.00000
    122     -20.5559      1.00000
    123     -20.5539      1.00000
    124     -20.5535      1.00000
    125     -20.5490      1.00000
    126     -20.5456      1.00000
    127     -20.5422      1.00000
    128     -20.5382      1.00000
    129     -13.7338      1.00000
    130     -13.7191      1.00000
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    727      11.4033      0.00000
    728      11.4114      0.00000
    729      11.4153      0.00000
    730      11.4477      0.00000
    731      11.4759      0.00000
    732      11.4862      0.00000
    733      11.4988      0.00000
    734      11.5024      0.00000
    735      11.5367      0.00000
    736      11.5604      0.00000
    737      11.5772      0.00000
    738      11.5816      0.00000
    739      11.6004      0.00000
    740      11.6122      0.00000
    741      11.6238      0.00000
    742      11.6396      0.00000
    743      11.6608      0.00000
    744      11.6695      0.00000
    745      11.6866      0.00000
    746      11.6941      0.00000
    747      11.6968      0.00000
    748      11.7033      0.00000
    749      11.7310      0.00000
    750      11.7393      0.00000
    751      11.7442      0.00000
    752      11.7566      0.00000
    753      11.7929      0.00000
    754      11.8093      0.00000
    755      11.8219      0.00000
    756      11.8300      0.00000
    757      11.8475      0.00000
    758      11.8581      0.00000
    759      11.8809      0.00000
    760      11.8873      0.00000
    761      11.9112      0.00000
    762      11.9264      0.00000
    763      11.9302      0.00000
    764      11.9452      0.00000
    765      11.9489      0.00000
    766      11.9780      0.00000
    767      11.9940      0.00000
    768      12.0158      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
-14.250  -0.001  -0.016 -13.504  -0.001  -0.015   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.274  -0.015  -0.004 -13.526   0.001   0.001
-13.504  -0.001  -0.015 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.004  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.015  -0.004 -13.526  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.250  -0.001  -0.016 -13.504  -0.001  -0.015   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.004  -0.001  -0.002
 -0.016  -0.004 -14.274  -0.015  -0.004 -13.526   0.001   0.001
-13.504  -0.001  -0.015 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.004  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.015  -0.004 -13.526  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.883   0.051  -0.154  -0.837  -0.054   0.139   0.018   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.051   2.756  -0.025  -0.054  -0.726   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.154  -0.025   2.625   0.139   0.021  -0.601   0.025   0.004  -0.009  -0.005  -0.010  -0.027   0.009
 -0.837  -0.054   0.139   0.794   0.057  -0.123  -0.028   0.001  -0.007  -0.002  -0.015   0.004   0.007
 -0.054  -0.726   0.021   0.057   0.701  -0.017   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.139   0.021  -0.601  -0.123  -0.017   0.583  -0.037   0.001   0.008   0.004   0.008   0.023  -0.007
  0.018  -0.052   0.025  -0.028   0.077  -0.037   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.009  -0.007   0.005   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.007   0.010  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.013
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.011
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.021
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.476   0.000   0.884
   19        0.408   0.475   0.000   0.883
   20        0.410   0.478   0.000   0.889
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.477   0.000   0.886
   27        0.409   0.478   0.000   0.887
   28        0.408   0.475   0.000   0.884
   29        0.408   0.476   0.000   0.884
   30        0.408   0.475   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.044   0.000   1.714
   33        0.668   1.042   0.000   1.711
   34        0.670   1.046   0.000   1.717
   35        0.667   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.711
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.713
   39        0.670   1.045   0.000   1.715
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.044   0.000   1.713
   43        0.670   1.045   0.000   1.714
   44        0.674   1.052   0.000   1.726
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.713
   47        0.669   1.043   0.000   1.712
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.722
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.670   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.044   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.045   0.000   1.717
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.713
   59        0.671   1.046   0.000   1.717
   60        0.671   1.044   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.714
   63        0.671   1.044   0.000   1.715
   64        0.675   1.049   0.000   1.724
   65        0.673   1.047   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.714
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.714
   77        0.672   1.043   0.000   1.715
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.250
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.699   0.000   5.250
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.250
   88        1.551   3.699   0.000   5.250
   89        1.551   3.699   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.740   0.000   5.292
   97        1.552   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.284
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.735   0.000   5.286
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.287
  108        1.551   3.735   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.284
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.552   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.257
  116        1.551   3.705   0.000   5.256
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.259
  121        1.551   3.705   0.000   5.256
  122        1.552   3.706   0.000   5.258
  123        1.552   3.707   0.000   5.259
  124        1.552   3.705   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.753   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.753   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.752   0.000   5.302
  141        1.550   3.752   0.000   5.302
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.634   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.691   0.000   5.244
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.244
  153        1.553   3.691   0.000   5.244
  154        1.554   3.692   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.690   0.000   5.243
  157        1.553   3.693   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.691   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.732   0.000   5.288
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.287
  165        1.555   3.734   0.000   5.289
  166        1.555   3.733   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.288
  175        1.555   3.733   0.000   5.287
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.253
  178        1.557   3.640   0.000   5.197
  179        1.554   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.252
  184        1.554   3.698   0.000   5.252
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.700   0.000   5.253
  188        1.553   3.698   0.000   5.251
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.553   3.738   0.000   5.291
  195        1.554   3.741   0.000   5.295
  196        1.553   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.741   0.000   5.295
  199        1.554   3.742   0.000   5.296
  200        1.554   3.742   0.000   5.296
  201        1.553   3.743   0.000   5.296
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.740   0.000   5.293
  207        1.554   3.740   0.000   5.294
  208        0.454   0.689   5.978   7.121
--------------------------------------------------
tot        237.895 629.211   6.421 873.527



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45        0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.003   0.000   0.005
   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        0.007   0.057   0.000   0.064
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.015
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000  -0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.197   2.645   2.880

    FORLOC:  cpu time      0.0166: real time      0.0166
    FORHF :  cpu time    152.4896: real time    153.2706
    FORNL :  cpu time      1.7645: real time      1.7721
    STRESS:  cpu time      5.9855: real time      6.0129
    FORCOR:  cpu time      0.9452: real time      0.9785
    OFIELD:  cpu time      0.0003: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  2299.90647  2299.90647  2299.90647
  Ewald  -14299.92676-13302.86031-14468.74482   376.17925  -306.84807   959.51766
  Hartree  8854.39118  9796.16741  8749.99990   242.99354  -202.16649   752.60937
  E(xc)   -3237.55729 -3233.98498 -3237.01783    -1.08142     0.18382     0.07684
  Local  -10615.39000-12528.80380-10326.97649  -621.30506   510.74341 -1708.90051
  n-local  -222.45816  -279.27210  -247.59294    13.70818    -0.58935    -1.54776
  augment   747.42006   752.25229   751.00999    -2.15004     0.31548    -0.56495
  Kinetic 19503.48064 19513.27557 19522.91526    -1.59294    13.74844    -1.59336
  Fock    -3108.56007 -3102.98339 -3108.33679    -1.15243    -1.16140     0.34563
  -------------------------------------------------------------------------------------
  Total     -78.69392   -86.30284   -64.83725     5.59908    14.22584    -0.05708
  in kB     -41.60081   -45.62320   -34.27561     2.95990     7.52036    -0.03018
  external pressure =      -40.50 kB  Pullay stress =        0.00 kB


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

  length of vectors
    14.650582128 15.461904138 16.073148489     0.075703607  0.075291458  0.072686430


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.412E+01 -.227E+02 0.348E+02   -.438E+01 0.225E+02 -.343E+02   0.212E+00 0.163E+00 -.404E+00
   -.125E+01 -.136E+02 0.242E+02   0.931E+00 0.132E+02 -.238E+02   0.247E+00 0.316E+00 -.341E+00
   -.620E+01 0.137E+02 0.423E+02   0.606E+01 -.141E+02 -.416E+02   0.112E+00 0.302E+00 -.505E+00
   0.102E+01 -.117E+02 0.365E+02   -.128E+01 0.113E+02 -.360E+02   0.211E+00 0.304E+00 -.456E+00
   0.139E+01 -.121E+02 0.362E+02   -.166E+01 0.118E+02 -.356E+02   0.208E+00 0.250E+00 -.440E+00
   0.375E+01 -.720E+01 0.300E+02   -.403E+01 0.689E+01 -.294E+02   0.213E+00 0.243E+00 -.435E+00
   0.544E+01 -.561E+01 0.351E+02   -.576E+01 0.527E+01 -.346E+02   0.251E+00 0.267E+00 -.438E+00
   0.325E+01 -.918E+01 0.341E+02   -.355E+01 0.887E+01 -.336E+02   0.240E+00 0.251E+00 -.437E+00
   0.884E+00 0.576E+01 -.338E+02   -.665E+00 -.540E+01 0.332E+02   -.175E+00 -.284E+00 0.485E+00
   0.239E+00 0.102E+02 -.344E+02   -.191E-01 -.991E+01 0.339E+02   -.170E+00 -.239E+00 0.440E+00
   -.349E+01 0.151E+02 -.332E+02   0.373E+01 -.148E+02 0.326E+02   -.187E+00 -.262E+00 0.472E+00
   -.165E+01 0.972E+01 -.313E+02   0.195E+01 -.939E+01 0.307E+02   -.228E+00 -.257E+00 0.426E+00
   -.537E+01 0.315E+01 -.308E+02   0.568E+01 -.284E+01 0.303E+02   -.244E+00 -.238E+00 0.439E+00
   -.172E+02 0.205E+02 -.705E+02   0.172E+02 -.200E+02 0.695E+02   -.368E-03 -.388E+00 0.797E+00
   -.716E+00 0.121E+02 -.349E+02   0.103E+01 -.117E+02 0.343E+02   -.245E+00 -.263E+00 0.445E+00
   -.344E+01 0.678E+01 -.328E+02   0.371E+01 -.645E+01 0.323E+02   -.206E+00 -.254E+00 0.424E+00
   -.168E+02 -.381E+01 -.639E+01   0.157E+02 0.356E+01 0.554E+01   0.112E+01 0.300E+00 0.895E+00
   -.142E+02 -.746E+01 -.548E+01   0.133E+02 0.670E+01 0.466E+01   0.968E+00 0.843E+00 0.852E+00
   -.140E+02 -.688E+01 -.565E+01   0.131E+02 0.608E+01 0.488E+01   0.894E+00 0.879E+00 0.792E+00
   -.116E+02 -.769E+01 -.227E+01   0.112E+02 0.694E+01 0.179E+01   0.475E+00 0.850E+00 0.492E+00
   -.128E+02 -.692E+01 -.685E+01   0.119E+02 0.624E+01 0.596E+01   0.882E+00 0.764E+00 0.925E+00
   -.138E+02 -.656E+01 -.499E+01   0.129E+02 0.579E+01 0.414E+01   0.923E+00 0.861E+00 0.879E+00
   -.135E+02 -.693E+01 -.528E+01   0.126E+02 0.618E+01 0.454E+01   0.970E+00 0.845E+00 0.759E+00
   0.144E+02 0.769E+01 0.568E+01   -.135E+02 -.694E+01 -.481E+01   -.933E+00 -.853E+00 -.916E+00
   0.136E+02 0.574E+01 0.548E+01   -.128E+02 -.496E+01 -.472E+01   -.897E+00 -.865E+00 -.795E+00
   0.156E+02 0.600E+01 0.999E+01   -.148E+02 -.536E+01 -.930E+01   -.836E+00 -.714E+00 -.713E+00
   0.147E+02 0.100E+02 0.636E+01   -.138E+02 -.915E+01 -.544E+01   -.908E+00 -.100E+01 -.969E+00
   0.139E+02 0.713E+01 0.467E+01   -.130E+02 -.639E+01 -.393E+01   -.996E+00 -.832E+00 -.771E+00
   0.130E+02 0.135E+01 0.258E+01   -.120E+02 -.640E+00 -.173E+01   -.981E+00 -.786E+00 -.889E+00
   0.133E+02 0.755E+01 0.537E+01   -.124E+02 -.678E+01 -.469E+01   -.960E+00 -.854E+00 -.697E+00
   0.134E+02 0.897E+01 0.350E+01   -.124E+02 -.833E+01 -.270E+01   -.101E+01 -.713E+00 -.834E+00
   -.217E+02 -.143E+02 -.215E+02   0.237E+02 0.145E+02 0.210E+02   -.198E+01 -.227E+00 0.561E+00
   -.183E+02 -.180E+02 -.236E+02   0.204E+02 0.184E+02 0.228E+02   -.210E+01 -.354E+00 0.787E+00
   -.254E+02 -.115E+02 -.158E+02   0.274E+02 0.118E+02 0.153E+02   -.190E+01 -.282E+00 0.551E+00
   -.218E+02 -.670E+01 -.246E+02   0.239E+02 0.690E+01 0.240E+02   -.207E+01 -.196E+00 0.660E+00
   -.208E+02 -.121E+02 -.216E+02   0.228E+02 0.124E+02 0.209E+02   -.198E+01 -.236E+00 0.736E+00
   -.208E+02 -.148E+02 -.193E+02   0.229E+02 0.152E+02 0.188E+02   -.202E+01 -.376E+00 0.560E+00
   -.192E+02 -.134E+02 -.192E+02   0.212E+02 0.137E+02 0.185E+02   -.197E+01 -.278E+00 0.734E+00
   -.194E+02 -.109E+02 -.202E+02   0.215E+02 0.112E+02 0.195E+02   -.206E+01 -.318E+00 0.626E+00
   0.271E+02 0.830E+01 0.190E+02   -.297E+02 -.887E+01 -.186E+02   0.246E+01 0.570E+00 -.423E+00
   0.223E+02 0.130E+02 0.212E+02   -.244E+02 -.132E+02 -.204E+02   0.198E+01 0.232E+00 -.835E+00
   0.212E+02 0.146E+02 0.218E+02   -.232E+02 -.149E+02 -.211E+02   0.200E+01 0.264E+00 -.675E+00
   0.206E+02 0.142E+02 0.199E+02   -.227E+02 -.145E+02 -.194E+02   0.201E+01 0.235E+00 -.520E+00
   -.386E+00 0.106E+02 0.249E+02   -.258E+01 -.114E+02 -.238E+02   0.290E+01 0.748E+00 -.114E+01
   0.211E+02 0.120E+02 0.197E+02   -.230E+02 -.123E+02 -.191E+02   0.189E+01 0.286E+00 -.585E+00
   0.208E+02 0.118E+02 0.213E+02   -.228E+02 -.121E+02 -.207E+02   0.200E+01 0.254E+00 -.695E+00
   0.209E+02 0.133E+02 0.199E+02   -.230E+02 -.136E+02 -.193E+02   0.203E+01 0.277E+00 -.659E+00
   -.847E+01 0.459E+01 -.271E+02   0.109E+02 -.471E+01 0.245E+02   -.244E+01 0.120E+00 0.258E+01
   0.704E+01 0.218E+01 -.402E+02   -.389E+01 -.272E+01 0.376E+02   -.312E+01 0.532E+00 0.257E+01
   -.106E+02 0.134E+02 -.287E+02   0.130E+02 -.131E+02 0.259E+02   -.227E+01 -.324E+00 0.274E+01
   -.999E+01 0.999E+01 -.306E+02   0.123E+02 -.976E+01 0.276E+02   -.223E+01 -.240E+00 0.299E+01
   -.944E+01 0.827E+01 -.295E+02   0.117E+02 -.808E+01 0.267E+02   -.219E+01 -.203E+00 0.275E+01
   -.140E+02 0.868E+01 -.339E+02   0.158E+02 -.853E+01 0.305E+02   -.175E+01 -.148E+00 0.336E+01
   -.700E+01 0.112E+02 -.291E+02   0.938E+01 -.109E+02 0.262E+02   -.236E+01 -.256E+00 0.284E+01
   -.873E+01 0.110E+02 -.283E+02   0.110E+02 -.106E+02 0.256E+02   -.222E+01 -.370E+00 0.274E+01
   0.122E+02 -.143E+02 0.306E+02   -.146E+02 0.140E+02 -.278E+02   0.233E+01 0.293E+00 -.284E+01
   0.102E+02 -.100E+02 0.266E+02   -.125E+02 0.982E+01 -.239E+02   0.227E+01 0.207E+00 -.267E+01
   0.969E+01 -.446E+01 0.301E+02   -.121E+02 0.398E+01 -.271E+02   0.234E+01 0.477E+00 -.291E+01
   0.943E+01 -.102E+02 0.312E+02   -.117E+02 0.991E+01 -.285E+02   0.225E+01 0.328E+00 -.265E+01
   0.378E+01 -.184E+02 0.292E+02   -.609E+01 0.179E+02 -.265E+02   0.226E+01 0.534E+00 -.268E+01
   0.877E+01 -.907E+01 0.279E+02   -.111E+02 0.882E+01 -.251E+02   0.229E+01 0.259E+00 -.280E+01
   0.925E+01 -.725E+01 0.301E+02   -.115E+02 0.699E+01 -.273E+02   0.218E+01 0.259E+00 -.281E+01
   0.913E+01 -.101E+02 0.305E+02   -.113E+02 0.983E+01 -.276E+02   0.217E+01 0.305E+00 -.289E+01
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 -----------------------------------------------------------------------------------------------
   0.209E+01 -.222E+01 0.310E+01   -.803E-12 0.355E-12 -.474E-12   -.175E+01 0.199E+01 -.254E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59713      2.64009      4.99019         0.008306      0.000314     -0.002328
      1.59340     -1.04792     11.89619        -0.000614     -0.001514     -0.000751
      1.79950     10.15163      5.00983         0.002891     -0.001925      0.006621
     -0.18939      6.47140     11.88563         0.002357     -0.001823     -0.002049
     10.91336      2.61466      5.00727         0.000513      0.000692      0.002093
      8.92660     -1.03891     11.88242        -0.000008      0.000749     -0.001969
      9.10251     10.11741      5.01733        -0.000823      0.003465      0.000368
      7.12016      6.48072     11.86518        -0.000636      0.003337      0.000073
     -0.05207      1.26498      1.86118        -0.001271      0.000081      0.002339
     -2.02208     -2.40718      8.75880         0.000022      0.000572     -0.000861
     -1.86067      8.76551      1.86720        -0.002097     -0.002464     -0.004551
     -3.82792      5.12488      8.75057         0.002753     -0.004227     -0.001402
      7.28071      1.24378      1.88911        -0.001330      0.002514      0.000879
      5.31160     -2.36692      8.72447         0.004356     -0.001709     -0.002346
      5.48205      8.77421      1.86650         0.000048      0.003042     -0.000004
      3.48441      5.11855      8.75578         0.001206     -0.000113     -0.000970
      1.86025     -5.26924     12.34188        -0.004476      0.003558      0.013938
      2.04176      5.94886      5.45341         0.001522      0.001406      0.004096
      0.05605      2.29598     12.32528         0.005663     -0.008757     -0.000031
     11.18851     -1.58704      5.45172        -0.000074      0.011776     -0.001561
      9.17888     -5.23916     12.33069         0.001854      0.006319      0.003863
      9.36979      5.94406      5.45211        -0.004095      0.003681      0.001604
      7.37969      2.27772     12.33349        -0.005617      0.010220     -0.002852
     -0.30295      5.45508      1.42295         0.001813     -0.009688     -0.009745
     -2.27857      1.81555      8.31026         0.001379      0.002053     -0.008505
     -2.12340     12.95908      1.40453        -0.003080     -0.002472     -0.001761
     -4.10124      9.29643      8.31177        -0.002811     -0.002081     -0.012719
      7.01766      5.44772      1.43391         0.001683     -0.001454      0.001722
      5.04253      1.78553      8.30971        -0.003818      0.007640     -0.009678
      5.22472     12.95926      1.42060        -0.000458      0.004936      0.005712
      3.22520      9.34240      8.30517         0.003914     -0.007968     -0.007779
      3.83051      5.38920      1.16358        -0.000118     -0.003562     -0.003419
      1.84856      1.73817      8.05093         0.003506     -0.005231     -0.005222
      2.03221     12.89044      1.14320         0.012009     -0.002604     -0.013421
      0.02980      9.28752      8.04511        -0.006945     -0.002800     -0.006366
     11.15727      5.38587      1.16795        -0.005250     -0.007066     -0.001023
      9.19508      1.74039      8.06822         0.010334      0.008529     -0.000944
      9.34896     12.90974      1.15432        -0.001961      0.002102      0.004245
      7.36396      9.23829      8.06152        -0.003214      0.001895     -0.001588
     -0.29049     -1.50361      5.71017        -0.018792      0.001638      0.006724
     -2.28153     -5.16809     12.57048        -0.002772     -0.000259      0.004409
     -2.09173      6.01453      5.70938         0.006786      0.005793      0.000470
     -4.08390      2.33628     12.58405         0.005564     -0.001972      0.002806
      7.11115     -1.50727      5.72835        -0.007230      0.000534      0.006345
      5.04542     -5.17885     12.59682         0.003836     -0.006607      0.003148
      5.22784      5.99927      5.71925         0.005624      0.000005     -0.001500
      3.24514      2.34956     12.58426         0.012282      0.009005     -0.002349
      3.77049      2.41202      1.04496         0.000630      0.006748     -0.005454
      1.76911     -1.27026      8.00953        -0.011151     -0.000387     -0.004833
      1.97320      9.92204      1.05647         0.003154     -0.004992     -0.007750
     -0.00875      6.29603      7.93989         0.003031     -0.008463     -0.004664
     11.10662      2.40191      1.06658         0.008542     -0.006520     -0.002022
      9.18916     -1.24277      7.96408         0.000006      0.002331     -0.004800
      9.30060      9.92438      1.05952        -0.018388      0.003544     -0.004117
      7.31877      6.26022      7.94462        -0.004237      0.004927     -0.002861
     -0.23606      1.48046      5.81988         0.007752     -0.001364     -0.004619
     -2.22378     -2.18693     12.68743         0.001233     -0.002867      0.007917
     -2.05236      8.99705      5.81542         0.004315     -0.011378      0.013364
     -4.02941      5.31125     12.68241        -0.006576      0.006681      0.006504
      7.10209      1.46557      5.83193        -0.004073      0.004499      0.003294
      5.09640     -2.19498     12.70107        -0.003298      0.004572      0.004006
      5.27588      8.98531      5.82356         0.013796     -0.004948     -0.002246
      3.29361      5.33202     12.68133        -0.006563     -0.009012      0.006291
      3.63978     -0.21021      2.67416        -0.000885     -0.005294     -0.006869
      1.61415     -3.86976      9.63974        -0.000019      0.002787     -0.006896
      1.83899      7.31403      2.72433         0.007447     -0.007301     -0.006038
     -0.13450      3.67906      9.60352        -0.001947     -0.002155      0.006065
     10.96158     -0.21052      2.72552        -0.002078     -0.002501     -0.002289
      8.99088     -3.85801      9.61577         0.014444     -0.005586      0.016203
      9.16328      7.31271      2.72696        -0.010142     -0.004595     -0.008921
      7.18207      3.64782      9.61503        -0.002522      0.000729      0.002169
     -0.09882      4.08957      4.15028        -0.003610     -0.000179      0.002200
     -2.08285      0.42523     11.02530         0.003064      0.006374      0.004638
     -1.96443     11.59549      4.11759         0.004770      0.003476      0.011541
     -3.88915      7.92583     11.02870        -0.007096      0.000637      0.007443
      7.22450      4.07919      4.15980        -0.003870      0.003888     -0.006834
      5.23845      0.41597     11.03571        -0.019149      0.006018      0.004732
      5.46120     11.58899      4.14629        -0.000665      0.007873     -0.000690
      3.43446      7.94480     11.02225         0.004116      0.003248      0.017168
     -1.80534     -1.94650      5.85531         0.014378      0.005604     -0.006640
     -3.80180     -5.61343     12.70293         0.001718      0.006007      0.001530
     -3.61377      5.57420      5.83854        -0.005777     -0.001379     -0.001340
     -5.60548      1.89703     12.71781        -0.005612     -0.005253      0.002682
      5.60612     -1.96732      5.91670         0.009221      0.001340      0.002836
      3.52761     -5.63492     12.73135         0.001263      0.006483      0.000475
      3.70454      5.56192      5.84823        -0.000916      0.004766     -0.007680
      1.72106      1.91681     12.71513         0.005006     -0.000335      0.003888
      5.35331      5.82891      1.03978        -0.005867     -0.005640     -0.003137
      3.37575      2.15841      7.92006         0.005060     -0.003460     -0.000018
      3.55713     13.32071      1.02618         0.001991     -0.006469      0.002161
      1.55547      9.72220      7.92607        -0.002821     -0.001661      0.000404
     12.67952      5.82739      1.03742        -0.005182     -0.004041     -0.000917
     10.70881      2.20595      7.92701        -0.004347     -0.006742      0.002781
     10.86900     13.35404      1.01040         0.005472     -0.008168      0.006723
      8.88636      9.67002      7.91886        -0.001275     -0.000622      0.000384
      3.87808      1.35095      2.25708        -0.002277     -0.005570      0.005619
      1.79580     -2.28636      9.26470         0.001675     -0.005229      0.000272
      2.10313      8.86873      2.27869        -0.005570     -0.002120      0.003725
      0.12136      5.23868      9.16253         0.005562      0.001252      0.000269
     11.22234      1.34958      2.29293        -0.002815      0.002365     -0.002319
      9.29373     -2.30559      9.18153        -0.005996      0.007531      0.004366
      9.41809      8.87024      2.28346        -0.000479      0.005755      0.004573
      7.44984      5.20047      9.16171        -0.001186      0.001919      0.003022
     -0.36117      2.53377      4.59669         0.003377      0.002091     -0.000114
     -2.33723     -1.13371     11.46312        -0.007254      0.005849     -0.013742
     -2.20330     10.04430      4.58710         0.006679      0.007916     -0.005851
     -4.16434      6.37158     11.46733         0.000712     -0.001301     -0.003034
      6.97416      2.52437      4.61282        -0.000367     -0.000835      0.003960
      4.97264     -1.13888     11.48000        -0.000489     -0.005672     -0.001618
      5.17710     10.03755      4.59545         0.007266     -0.002622     -0.004763
      3.17214      6.38349     11.45423         0.002222      0.012607     -0.004233
      5.02625      2.31858      0.09345         0.002219     -0.006776     -0.000593
      3.08842     -1.43947      7.15216        -0.007639     -0.009701      0.012433
      3.21917      9.85567      0.08590         0.013278     -0.004012     -0.010268
      1.23697      6.21765      6.96927         0.001207      0.004985      0.001752
     12.35687      2.31623      0.10087        -0.009403     -0.001214      0.002077
     10.43047     -1.32777      6.99131        -0.010046      0.001144      0.009592
     10.55013      9.83895      0.09597         0.009833     -0.004246     -0.012573
      8.56263      6.19553      6.97080         0.002836     -0.001802     -0.000600
     -1.48148      1.55741      6.78859        -0.003807     -0.002670      0.005015
     -3.46857     -2.10456     13.65986        -0.003323      0.001479      0.001186
     -3.29417      9.06018      6.79120        -0.004883      0.006205      0.001138
     -5.27083      5.38985     13.65787         0.007338      0.008082     -0.001269
      5.84650      1.52408      6.79119         0.003757      0.006078      0.000632
      3.85420     -2.11515     13.67553        -0.002097      0.003034     -0.004797
      4.01881      9.07453      6.77926        -0.009845      0.008460     -0.000089
      2.04672      5.40947     13.65092         0.019824     -0.001094     -0.009696
      4.84958     -1.08344      2.04753        -0.009571      0.009209      0.001470
      2.83875     -4.70913      8.97568         0.004895     -0.002204     -0.002379
      3.04823      6.42704      2.10029        -0.008429      0.007047     -0.001826
      1.07955      2.79414      8.98206         0.000008     -0.001912     -0.005507
     12.17476     -1.08887      2.09780         0.006655     -0.001330     -0.006502
     10.19664     -4.76267      9.01134         0.000927      0.002028     -0.004041
     10.37510      6.42872      2.10232         0.004715     -0.004397     -0.008114
      8.40044      2.75730      9.01665         0.001105      0.009173     -0.005371
     -1.30922      4.97837      4.76923        -0.002228     -0.003396      0.001442
     -3.30340      1.29399     11.65109        -0.007757      0.005434      0.006116
      0.44904     -2.53981      4.73968        -0.007379     -0.014618     -0.013320
     -5.09599      8.82513     11.64196         0.005931     -0.005877     -0.003549
      6.00798      4.95942      4.78082        -0.000904      0.002393      0.002092
      4.02632      1.30526     11.65198        -0.013649      0.008862      0.014598
      4.27360     12.49785      4.77126         0.007326      0.004242     -0.000925
      2.22569      8.82331     11.65573        -0.001186     -0.000311      0.004346
      3.79134     -0.22894      4.26439        -0.009949     -0.014619      0.013677
      1.73201     -3.94955     11.22390        -0.003705     -0.001360      0.001289
      1.93468      7.26465      4.31569         0.000501      0.001895      0.000778
     -0.04579      3.62106     11.19543         0.008107     -0.008773      0.003176
     11.05365     -0.26991      4.31712        -0.000928     -0.000194      0.001499
      9.05983     -3.91164     11.20883        -0.000779      0.000342     -0.013260
      9.25884      7.26410      4.31867        -0.000496     -0.005828      0.013760
      7.26001      3.60411     11.20764        -0.001287     -0.009820      0.006052
     -0.18788      4.13608      2.55803        -0.001901      0.000798     -0.001047
     -2.16844      0.48870      9.43428        -0.000417     -0.006836      0.004387
     -2.05039     11.62791      2.52772         0.001297      0.002785     -0.000356
     -3.97612      7.97156      9.43654        -0.003811     -0.001716     -0.003741
      7.12460      4.12755      2.56807         0.002018     -0.001928      0.008949
      5.15390      0.46908      9.44441         0.000945     -0.004750     -0.003492
      5.35950     11.63975      2.55430         0.008550      0.000216      0.003974
      3.33923      8.01568      9.43223         0.003790      0.000561     -0.011316
      3.67939      3.87856      1.72495         0.000072      0.000742     -0.001769
      1.67868      0.22983      8.61479        -0.005366     -0.005743      0.000703
      1.86871     11.39152      1.73157         0.005331      0.001866     -0.002277
     -0.11729      7.77159      8.60164        -0.002095      0.001551     -0.001625
     11.01163      3.87533      1.73400         0.002248      0.006684     -0.004726
      9.09005      0.22782      8.63454        -0.007217      0.001422      0.007120
      9.20439     11.40006      1.72034        -0.000138     -0.004059     -0.000948
      7.21423      7.72731      8.62377        -0.000189     -0.003125     -0.003437
     -0.13701      0.00762      5.15253         0.003761      0.002302      0.000394
     -2.13461     -3.65626     12.00987        -0.000217     -0.005153      0.002611
     -1.94107      7.52551      5.14671         0.001037      0.004497      0.002791
     -3.93738      3.84211     12.00909        -0.011901     -0.006885      0.004810
      7.22984      0.00164      5.15286         0.002776     -0.007549      0.011589
      5.18638     -3.66814     12.03427        -0.005742     -0.005539      0.001484
      5.37521      7.51079      5.15969        -0.002564      0.001172      0.002128
      3.39703      3.85873     12.01553         0.000478     -0.008448      0.009124
      1.30897      4.54893      4.72764         0.000579      0.005405      0.001822
     -0.67966      0.89544     11.60399         0.008922      0.015556      0.007219
     -0.55632     12.07115      4.68380         0.014292      0.004952      0.026427
     -2.47962      8.37069     11.61458        -0.002996      0.005129     -0.003072
      8.63338      4.54662      4.72676         0.005969      0.002807      0.000416
      6.64563      0.87682     11.61240         0.008089      0.005452      0.005175
      6.87308     12.03988      4.72189         0.007392     -0.003124      0.003514
      4.84291      8.40046     11.60170        -0.009827     -0.005825     -0.005693
      2.22384     -0.68772      2.13839         0.005982     -0.000586     -0.001365
      0.21523     -4.34659      9.05876        -0.004388     -0.004798      0.003721
      0.43010      6.85359      2.15053         0.001634      0.002813     -0.000424
     -1.54124      3.21489      9.02964         0.000803     -0.002490     -0.000126
      9.55500     -0.67314      2.14545         0.006672     -0.004087      0.007630
      7.58427     -4.30120      9.02249        -0.011285     -0.007636     -0.009116
      7.75379      6.84655      2.15891        -0.000304     -0.000864     -0.003042
      5.77841      3.18626      9.02989         0.002957      0.004944      0.004743
      1.16583      1.77297      6.57848         0.006372     -0.000952     -0.001583
     -0.82341     -1.89190     13.44974        -0.003267      0.002300     -0.000196
     -0.65260      9.31367      6.56977        -0.004547      0.002929     -0.003287
     -2.61998      5.59747     13.42938        -0.002126      0.003071     -0.008247
      8.49451      1.76799      6.60467         0.001443      0.004578      0.001197
      6.49917     -1.89720     13.45683         0.004221      0.006131      0.003539
      6.66946      9.27569      6.59584        -0.005620      0.001981      0.006574
      4.68854      5.63553     13.44519         0.003721      0.003870     -0.006503
      2.37247      2.11872      0.28310         0.000485     -0.002207      0.004537
      0.41523     -1.55201      7.16862         0.009505     -0.002803      0.002433
      0.57437      9.62149      0.29622        -0.008311     -0.002010     -0.008417
     -1.40640      5.98602      7.18003         0.005008     -0.003809      0.001344
      9.70829      2.10206      0.30607        -0.007245      0.003005     -0.007357
      7.80510     -1.52924      7.19016        -0.006115     -0.000376     -0.003729
      7.90077      9.62758      0.29752         0.002780      0.001359     -0.009217
      5.91636      5.96418      7.18808         0.004884      0.000018      0.001862
      3.84960     -1.56022      5.48974        -0.013737      0.003743     -0.025207
 -----------------------------------------------------------------------------------
    total drift:                               -0.007197      0.056831      0.098611


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84723774 eV

  energy  without entropy=    -2156.84723774  energy(sigma->0) =    -2156.84723774

 d Force = 0.3009379E-04[ 0.429E-05, 0.559E-04]  d Energy = 0.3476239E-04-0.467E-05
 d Force =-0.7199037E-01[-0.721E-01,-0.719E-01]  d Ewald  =-0.7199102E-01 0.655E-06


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


    POTLOK:  cpu time      3.4399: real time      3.8333


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




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


    WAVPRE:  cpu time      0.2091: real time      0.2223
    FEWALD:  cpu time      0.2320: real time      0.2330
    ORTHCH:  cpu time      5.3858: real time      5.4105
    POTLOK:  cpu time      1.5741: real time      1.5810
    EDDIAG:  cpu time     81.5585: real time     82.0030
    CHARGE:  cpu time      0.2213: real time      0.2223
 writing wavefunctions
     LOOP+:  cpu time   1807.4066: real time   1831.7196


--------------------------------------- Ionic step       26  -------------------------------------------




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


    POTLOK:  cpu time      0.0550: real time      0.0553
    SETDIJ:  cpu time      1.5195: real time      1.5257
    TRIAL :  cpu time     83.5598: real time     84.0097
    CORREC:  cpu time     83.5005: real time     83.9108
    CHARGE:  cpu time      0.2226: real time      0.2236
    --------------------------------------------
      LOOP:  cpu time    168.8727: real time    169.7407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1976987E-01  (-0.1659146E-01)
 number of electron    1125.0000001 magnetization       3.0000001
 augmentation part      144.4768472 magnetization       2.2104022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.28452203
  -Hartree energ DENC   =    -27400.85213018
  -exchange      EXHF   =      4799.21470480
  -V(xc)+E(xc)   XCENC  =      1949.73068971
  PAW double counting   =    317024.03977562  -316193.48403415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.57584113
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82746719 eV

  energy without entropy =    -2156.82746719  energy(sigma->0) =    -2156.82746719
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0535: real time      0.0538
    SETDIJ:  cpu time      1.5202: real time      1.5257
    TRIAL :  cpu time     83.3365: real time     83.7632
    CORREC:  cpu time     83.7568: real time     84.1853
    CHARGE:  cpu time      0.2230: real time      0.2240
    --------------------------------------------
      LOOP:  cpu time    168.8911: real time    169.7656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1659145E-01  (-0.2954441E-02)
 number of electron    1125.0000001 magnetization       3.0000001
 augmentation part      144.4782222 magnetization       2.2104083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.28452203
  -Hartree energ DENC   =    -27401.09584108
  -exchange      EXHF   =      4799.20067503
  -V(xc)+E(xc)   XCENC  =      1949.72433527
  PAW double counting   =    317024.72371432  -316194.15171089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.34459942
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84405864 eV

  energy without entropy =    -2156.84405864  energy(sigma->0) =    -2156.84405864
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0554
    SETDIJ:  cpu time      1.5216: real time      1.5272
    TRIAL :  cpu time     83.3431: real time     83.7950
    CORREC:  cpu time     83.5085: real time     83.9724
    CHARGE:  cpu time      0.2232: real time      0.2244
    --------------------------------------------
      LOOP:  cpu time    168.6526: real time    169.5933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2954440E-02  (-0.4514026E-03)
 number of electron    1125.0000001 magnetization       3.0000001
 augmentation part      144.4776328 magnetization       2.2102431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.28452203
  -Hartree energ DENC   =    -27401.15564206
  -exchange      EXHF   =      4799.21228255
  -V(xc)+E(xc)   XCENC  =      1949.72986692
  PAW double counting   =    317026.93840163  -316196.38296500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.28832526
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84701308 eV

  energy without entropy =    -2156.84701308  energy(sigma->0) =    -2156.84701308
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0549
    SETDIJ:  cpu time      1.5235: real time      1.5292
    TRIAL :  cpu time     83.5335: real time     83.9465
    CORREC:  cpu time     83.5845: real time     84.0084
    CHARGE:  cpu time      0.2227: real time      0.2237
    --------------------------------------------
      LOOP:  cpu time    168.9198: real time    169.7862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4514026E-03  (-0.9162591E-04)
 number of electron    1125.0000001 magnetization       3.0000001
 augmentation part      144.4778310 magnetization       2.2104056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.28452203
  -Hartree energ DENC   =    -27401.10952487
  -exchange      EXHF   =      4799.21223367
  -V(xc)+E(xc)   XCENC  =      1949.72895212
  PAW double counting   =    317028.35036384  -316197.78331289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.34554449
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84746449 eV

  energy without entropy =    -2156.84746449  energy(sigma->0) =    -2156.84746449
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0552
    SETDIJ:  cpu time      1.5213: real time      1.5271
    TRIAL :  cpu time     83.4770: real time     83.8954
    CORREC:  cpu time     83.5635: real time     83.9846
    CHARGE:  cpu time      0.2231: real time      0.2241
    --------------------------------------------
      LOOP:  cpu time    168.8409: real time    169.6953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9162579E-04  (-0.2296763E-04)
 number of electron    1125.0000001 magnetization       3.0000001
 augmentation part      144.4777281 magnetization       2.2103855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.28452203
  -Hartree energ DENC   =    -27401.11433607
  -exchange      EXHF   =      4799.21207789
  -V(xc)+E(xc)   XCENC  =      1949.72887641
  PAW double counting   =    317028.44077484  -316197.88013068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.33418663
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84755611 eV

  energy without entropy =    -2156.84755611  energy(sigma->0) =    -2156.84755611
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0534: real time      0.0538
    SETDIJ:  cpu time      1.5217: real time      1.5273
    TRIAL :  cpu time     83.4366: real time     83.8584
    CORREC:  cpu time     83.5245: real time     83.9538
    CHARGE:  cpu time      0.2232: real time      0.2242
    --------------------------------------------
      LOOP:  cpu time    168.7607: real time    169.6307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2296738E-04  (-0.7425801E-05)
 number of electron    1125.0000001 magnetization       3.0000001
 augmentation part      144.4777329 magnetization       2.2103827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.28452203
  -Hartree energ DENC   =    -27401.11226029
  -exchange      EXHF   =      4799.21259954
  -V(xc)+E(xc)   XCENC  =      1949.72898494
  PAW double counting   =    317027.56537711  -316197.00238917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.33925934
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84757908 eV

  energy without entropy =    -2156.84757908  energy(sigma->0) =    -2156.84757908
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0531: real time      0.0534
    SETDIJ:  cpu time      1.5212: real time      1.5269
    TRIAL :  cpu time     83.4456: real time     83.8590
    CORREC:  cpu time     83.5714: real time     83.9868
    CHARGE:  cpu time      0.2240: real time      0.2250
    --------------------------------------------
      LOOP:  cpu time    168.8165: real time    169.6646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7425394E-05  (-0.3386357E-05)
 number of electron    1125.0000001 magnetization       3.0000001
 augmentation part      144.4777316 magnetization       2.2103834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.28452203
  -Hartree energ DENC   =    -27401.11752706
  -exchange      EXHF   =      4799.21296248
  -V(xc)+E(xc)   XCENC  =      1949.72914635
  PAW double counting   =    317026.88351879  -316196.32096914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.33408606
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84758651 eV

  energy without entropy =    -2156.84758651  energy(sigma->0) =    -2156.84758651
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0540: real time      0.0543
    SETDIJ:  cpu time      1.5221: real time      1.5277
    TRIAL :  cpu time     83.5225: real time     83.9469
    CORREC:  cpu time     83.5037: real time     83.9190
    CHARGE:  cpu time      0.2229: real time      0.2238
    --------------------------------------------
      LOOP:  cpu time    168.8263: real time    169.6866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3386334E-05  (-0.1792171E-05)
 number of electron    1125.0000001 magnetization       3.0000001
 augmentation part      144.4776831 magnetization       2.2103736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.28452203
  -Hartree energ DENC   =    -27401.11876782
  -exchange      EXHF   =      4799.21291288
  -V(xc)+E(xc)   XCENC  =      1949.72911310
  PAW double counting   =    317026.77201590  -316196.21009812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.33213397
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84758989 eV

  energy without entropy =    -2156.84758989  energy(sigma->0) =    -2156.84758989
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0541: real time      0.0544
    SETDIJ:  cpu time      1.5230: real time      1.5286
    TRIAL :  cpu time     85.3509: real time     85.7851
    CORREC:  cpu time     83.6124: real time     83.9979
    CHARGE:  cpu time      0.2219: real time      0.2229
    --------------------------------------------
      LOOP:  cpu time    170.7633: real time    171.6030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1791941E-05  (-0.1051009E-05)
 number of electron    1125.0000001 magnetization       3.0000001
 augmentation part      144.4776897 magnetization       2.2103793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.28452203
  -Hartree energ DENC   =    -27401.11628844
  -exchange      EXHF   =      4799.21280770
  -V(xc)+E(xc)   XCENC  =      1949.72902077
  PAW double counting   =    317026.99843945  -316196.43585546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.33508383
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84759168 eV

  energy without entropy =    -2156.84759168  energy(sigma->0) =    -2156.84759168
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0530: real time      0.0533
    SETDIJ:  cpu time      1.5209: real time      1.5265
    TRIAL :  cpu time     83.4510: real time     83.8667
    CORREC:  cpu time     83.6015: real time     84.0210
    CHARGE:  cpu time      0.2219: real time      0.2229
    --------------------------------------------
      LOOP:  cpu time    168.8597: real time    169.7045

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1050723E-05  (-0.7403796E-06)
 number of electron    1125.0000001 magnetization       3.0000001
 augmentation part      144.4776994 magnetization       2.2103802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.28452203
  -Hartree energ DENC   =    -27401.11729788
  -exchange      EXHF   =      4799.21281243
  -V(xc)+E(xc)   XCENC  =      1949.72903835
  PAW double counting   =    317027.17617325  -316196.61387422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.33381280
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84759273 eV

  energy without entropy =    -2156.84759273  energy(sigma->0) =    -2156.84759273
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0536: real time      0.0539
    SETDIJ:  cpu time      1.5211: real time      1.5267
    TRIAL :  cpu time     87.9306: real time     88.4355
    CORREC:  cpu time     83.6739: real time     84.0884
    EDDIAG:  cpu time     81.5393: real time     81.9746
    CHARGE:  cpu time      0.2460: real time      0.2470
    --------------------------------------------
      LOOP:  cpu time    254.9656: real time    256.3408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7406970E-06  (-0.7599199E-06)
 number of electron    1125.0000001 magnetization       3.0000001
 augmentation part      144.4776778 magnetization       2.2103658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42070.28452203
  -Hartree energ DENC   =    -27401.11907526
  -exchange      EXHF   =      4799.21276250
  -V(xc)+E(xc)   XCENC  =      1949.72908717
  PAW double counting   =    317027.16154810  -316196.59948789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.33188456
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84759347 eV

  energy without entropy =    -2156.84759347  energy(sigma->0) =    -2156.84759347
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9505


 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  -6.4463       2  -6.3502       3  -6.4355       4  -6.3602       5  -6.4140
       6  -6.3739       7  -6.3778       8  -6.3862       9  -6.4159      10  -6.3637
      11  -6.3882      12  -6.3627      13  -6.4138      14  -6.1820      15  -6.3984
      16  -6.4118      17 -69.3458      18 -69.4015      19 -69.3990      20 -69.3632
      21 -69.3980      22 -69.4021      23 -69.3819      24 -69.4140      25 -69.3858
      26 -69.4139      27 -69.3748      28 -69.4013      29 -69.3874      30 -69.4189
      31 -69.4173      32 -84.0331      33 -84.0498      34 -84.0268      35 -84.0436
      36 -84.0314      37 -84.0125      38 -84.0199      39 -84.0090      40 -84.0133
      41 -84.0304      42 -84.0246      43 -84.0131      44 -83.8763      45 -84.0166
      46 -84.0330      47 -84.0204      48 -83.9908      49 -83.9734      50 -84.0185
      51 -84.0282      52 -84.0249      53 -83.9568      54 -84.0093      55 -84.0207
      56 -84.0250      57 -84.0294      58 -84.0388      59 -84.0118      60 -84.0060
      61 -84.0006      62 -84.0252      63 -84.0152      64 -83.6920      65 -83.6351
      66 -83.6826      67 -83.6960      68 -83.6863      69 -83.6751      70 -83.6879
      71 -83.6707      72 -83.6887      73 -83.6662      74 -83.7086      75 -83.6892
      76 -83.6861      77 -83.6620      78 -83.6792      79 -83.6757      80 -64.7150
      81 -64.7596      82 -64.7555      83 -64.7496      84 -64.6486      85 -64.7603
      86 -64.7686      87 -64.7449      88 -64.7648      89 -64.7607      90 -64.7685
      91 -64.7449      92 -64.7615      93 -64.7498      94 -64.7611      95 -64.7433
      96 -65.5765      97 -65.5374      98 -65.5723      99 -65.5798     100 -65.5686
     101 -65.5652     102 -65.5661     103 -65.5690     104 -65.5779     105 -65.5625
     106 -65.6246     107 -65.5678     108 -65.5696     109 -65.5451     110 -65.5766
     111 -65.5742     112 -64.6393     113 -64.7031     114 -64.6470     115 -64.6410
     116 -64.6563     117 -64.6238     118 -64.6312     119 -64.6520     120 -64.6505
     121 -64.6553     122 -64.6532     123 -64.6529     124 -64.6368     125 -64.6276
     126 -64.6480     127 -64.6433     128 -65.4829     129 -65.4351     130 -65.4539
     131 -65.4635     132 -65.4444     133 -65.4345     134 -65.4527     135 -65.4343
     136 -65.4471     137 -65.4392     138 -65.4822     139 -65.4569     140 -65.4585
     141 -65.4366     142 -65.4198     143 -65.4344     144 -64.7042     145 -64.3793
     146 -64.4242     147 -64.4297     148 -64.4281     149 -64.4092     150 -64.4251
     151 -64.4108     152 -64.4287     153 -64.4121     154 -64.4690     155 -64.4246
     156 -64.4234     157 -64.3995     158 -64.4378     159 -64.4148     160 -65.4549
     161 -65.4711     162 -65.4479     163 -65.4301     164 -65.4413     165 -65.4329
     166 -65.4290     167 -65.4369     168 -65.4616     169 -65.4410     170 -65.4389
     171 -65.4289     172 -65.4062     173 -65.4176     174 -65.4446     175 -65.4345
     176 -64.3999     177 -64.3854     178 -64.6879     179 -64.4046     180 -64.3987
     181 -64.3814     182 -64.4064     183 -64.3930     184 -64.4614     185 -64.3761
     186 -64.3984     187 -64.3935     188 -64.4013     189 -64.3858     190 -64.3956
     191 -64.3861     192 -65.5393     193 -65.5352     194 -65.5223     195 -65.5250
     196 -65.5240     197 -65.5122     198 -65.5256     199 -65.5170     200 -65.5324
     201 -65.5680     202 -65.5263     203 -65.5162     204 -65.5207     205 -65.4500
     206 -65.5184     207 -65.5294     208 -41.6607



 E-fermi :  -0.8655     XC(G=0):  -6.7120     alpha+bet : -9.1957

 Fermi energy:        -1.5383956542

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7905      1.00000
      2     -23.7648      1.00000
      3     -23.7527      1.00000
      4     -23.7495      1.00000
      5     -23.6391      1.00000
      6     -23.6270      1.00000
      7     -23.6134      1.00000
      8     -23.6115      1.00000
      9     -23.3742      1.00000
     10     -23.3429      1.00000
     11     -23.3373      1.00000
     12     -23.3170      1.00000
     13     -23.3057      1.00000
     14     -23.2869      1.00000
     15     -23.2713      1.00000
     16     -23.2529      1.00000
     17     -23.0724      1.00000
     18     -23.0457      1.00000
     19     -23.0345      1.00000
     20     -23.0207      1.00000
     21     -23.0178      1.00000
     22     -23.0120      1.00000
     23     -22.9987      1.00000
     24     -22.9948      1.00000
     25     -22.9930      1.00000
     26     -22.9797      1.00000
     27     -22.9608      1.00000
     28     -22.9576      1.00000
     29     -22.6278      1.00000
     30     -22.5922      1.00000
     31     -22.5775      1.00000
     32     -22.5541      1.00000
     33     -22.4577      1.00000
     34     -22.3881      1.00000
     35     -22.3726      1.00000
     36     -22.3571      1.00000
     37     -22.3511      1.00000
     38     -22.3293      1.00000
     39     -22.3171      1.00000
     40     -22.3116      1.00000
     41     -22.3001      1.00000
     42     -22.2985      1.00000
     43     -22.2783      1.00000
     44     -22.2684      1.00000
     45     -21.8543      1.00000
     46     -21.8530      1.00000
     47     -21.8314      1.00000
     48     -21.8269      1.00000
     49     -21.8250      1.00000
     50     -21.8244      1.00000
     51     -21.8229      1.00000
     52     -21.8188      1.00000
     53     -21.8141      1.00000
     54     -21.8125      1.00000
     55     -21.8100      1.00000
     56     -21.8095      1.00000
     57     -21.8023      1.00000
     58     -21.8012      1.00000
     59     -21.7992      1.00000
     60     -21.7965      1.00000
     61     -21.7957      1.00000
     62     -21.7924      1.00000
     63     -21.7824      1.00000
     64     -21.7793      1.00000
     65     -21.7394      1.00000
     66     -21.5476      1.00000
     67     -21.5054      1.00000
     68     -21.4905      1.00000
     69     -21.4874      1.00000
     70     -21.4684      1.00000
     71     -21.4150      1.00000
     72     -21.4039      1.00000
     73     -21.3929      1.00000
     74     -21.3732      1.00000
     75     -21.3725      1.00000
     76     -21.3605      1.00000
     77     -21.3565      1.00000
     78     -21.3541      1.00000
     79     -21.3472      1.00000
     80     -21.2652      1.00000
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    673      10.2603      0.00000
    674      10.2670      0.00000
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    676      10.3251      0.00000
    677      10.3428      0.00000
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    680      10.3943      0.00000
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    682      10.4491      0.00000
    683      10.4571      0.00000
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    693      10.6829      0.00000
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    695      10.6926      0.00000
    696      10.7366      0.00000
    697      10.7544      0.00000
    698      10.7712      0.00000
    699      10.8535      0.00000
    700      10.8781      0.00000
    701      10.8931      0.00000
    702      10.8943      0.00000
    703      10.9088      0.00000
    704      10.9405      0.00000
    705      10.9566      0.00000
    706      10.9660      0.00000
    707      10.9751      0.00000
    708      11.0016      0.00000
    709      11.0158      0.00000
    710      11.0444      0.00000
    711      11.0875      0.00000
    712      11.1095      0.00000
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    717      11.1965      0.00000
    718      11.2185      0.00000
    719      11.2283      0.00000
    720      11.2343      0.00000
    721      11.2523      0.00000
    722      11.2844      0.00000
    723      11.3252      0.00000
    724      11.3414      0.00000
    725      11.3750      0.00000
    726      11.3888      0.00000
    727      11.4000      0.00000
    728      11.4039      0.00000
    729      11.4098      0.00000
    730      11.4355      0.00000
    731      11.4751      0.00000
    732      11.4844      0.00000
    733      11.4966      0.00000
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    736      11.5562      0.00000
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    765      11.9465      0.00000
    766      11.9736      0.00000
    767      11.9941      0.00000
    768      12.0083      0.00000
 Fermi energy:        -0.8655377434

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7897      1.00000
      2     -23.7638      1.00000
      3     -23.7514      1.00000
      4     -23.7491      1.00000
      5     -23.6391      1.00000
      6     -23.6257      1.00000
      7     -23.6131      1.00000
      8     -23.6097      1.00000
      9     -23.3727      1.00000
     10     -23.3419      1.00000
     11     -23.3360      1.00000
     12     -23.3163      1.00000
     13     -23.3043      1.00000
     14     -23.2854      1.00000
     15     -23.2702      1.00000
     16     -23.2520      1.00000
     17     -23.0704      1.00000
     18     -23.0452      1.00000
     19     -23.0323      1.00000
     20     -23.0205      1.00000
     21     -23.0172      1.00000
     22     -23.0118      1.00000
     23     -22.9979      1.00000
     24     -22.9938      1.00000
     25     -22.9924      1.00000
     26     -22.9777      1.00000
     27     -22.9603      1.00000
     28     -22.9548      1.00000
     29     -22.6257      1.00000
     30     -22.5912      1.00000
     31     -22.5753      1.00000
     32     -22.5536      1.00000
     33     -22.4563      1.00000
     34     -22.3871      1.00000
     35     -22.3711      1.00000
     36     -22.3567      1.00000
     37     -22.3493      1.00000
     38     -22.3283      1.00000
     39     -22.3158      1.00000
     40     -22.3103      1.00000
     41     -22.2990      1.00000
     42     -22.2978      1.00000
     43     -22.2768      1.00000
     44     -22.2670      1.00000
     45     -21.8546      1.00000
     46     -21.8525      1.00000
     47     -21.8325      1.00000
     48     -21.8267      1.00000
     49     -21.8250      1.00000
     50     -21.8239      1.00000
     51     -21.8225      1.00000
     52     -21.8188      1.00000
     53     -21.8140      1.00000
     54     -21.8124      1.00000
     55     -21.8099      1.00000
     56     -21.8094      1.00000
     57     -21.8022      1.00000
     58     -21.8009      1.00000
     59     -21.7991      1.00000
     60     -21.7964      1.00000
     61     -21.7956      1.00000
     62     -21.7912      1.00000
     63     -21.7812      1.00000
     64     -21.7791      1.00000
     65     -21.7366      1.00000
     66     -21.5457      1.00000
     67     -21.5044      1.00000
     68     -21.4892      1.00000
     69     -21.4854      1.00000
     70     -21.4670      1.00000
     71     -21.4143      1.00000
     72     -21.4032      1.00000
     73     -21.3923      1.00000
     74     -21.3730      1.00000
     75     -21.3719      1.00000
     76     -21.3604      1.00000
     77     -21.3564      1.00000
     78     -21.3537      1.00000
     79     -21.3472      1.00000
     80     -21.2589      1.00000
     81     -21.2201      1.00000
     82     -21.1527      1.00000
     83     -21.1356      1.00000
     84     -21.1174      1.00000
     85     -21.0934      1.00000
     86     -21.0820      1.00000
     87     -21.0712      1.00000
     88     -21.0554      1.00000
     89     -21.0513      1.00000
     90     -21.0367      1.00000
     91     -21.0162      1.00000
     92     -21.0077      1.00000
     93     -21.0013      1.00000
     94     -20.9938      1.00000
     95     -20.9858      1.00000
     96     -20.9830      1.00000
     97     -20.9802      1.00000
     98     -20.9675      1.00000
     99     -20.9596      1.00000
    100     -20.9514      1.00000
    101     -20.9491      1.00000
    102     -20.9415      1.00000
    103     -20.9370      1.00000
    104     -20.9321      1.00000
    105     -20.9287      1.00000
    106     -20.9223      1.00000
    107     -20.9131      1.00000
    108     -20.8979      1.00000
    109     -20.8904      1.00000
    110     -20.8860      1.00000
    111     -20.8821      1.00000
    112     -20.7495      1.00000
    113     -20.7416      1.00000
    114     -20.7358      1.00000
    115     -20.7278      1.00000
    116     -20.7214      1.00000
    117     -20.7193      1.00000
    118     -20.7164      1.00000
    119     -20.7117      1.00000
    120     -20.6805      1.00000
    121     -20.5767      1.00000
    122     -20.5578      1.00000
    123     -20.5532      1.00000
    124     -20.5524      1.00000
    125     -20.5501      1.00000
    126     -20.5466      1.00000
    127     -20.5413      1.00000
    128     -20.5370      1.00000
    129     -13.7340      1.00000
    130     -13.7182      1.00000
    131     -13.7103      1.00000
    132     -13.7068      1.00000
    133     -13.7032      1.00000
    134     -13.7009      1.00000
    135     -13.6971      1.00000
    136     -13.6969      1.00000
    137     -13.6889      1.00000
    138     -13.6843      1.00000
    139     -13.6801      1.00000
    140     -13.6793      1.00000
    141     -13.6775      1.00000
    142     -13.6765      1.00000
    143     -13.6741      1.00000
    144     -13.6698      1.00000
    145     -13.6671      1.00000
    146     -13.6659      1.00000
    147     -13.6611      1.00000
    148     -13.6582      1.00000
    149     -13.6580      1.00000
    150     -13.6570      1.00000
    151     -13.6545      1.00000
    152     -13.6506      1.00000
    153     -13.6489      1.00000
    154     -13.6473      1.00000
    155     -13.6412      1.00000
    156     -13.6389      1.00000
    157     -13.6336      1.00000
    158     -13.6327      1.00000
    159     -13.6314      1.00000
    160     -13.6301      1.00000
    161     -13.6282      1.00000
    162     -13.6277      1.00000
    163     -13.6274      1.00000
    164     -13.6189      1.00000
    165     -13.6161      1.00000
    166     -13.6069      1.00000
    167     -13.6029      1.00000
    168     -13.5962      1.00000
    169     -13.5904      1.00000
    170     -13.5836      1.00000
    171     -13.5803      1.00000
    172     -13.5795      1.00000
    173     -13.5722      1.00000
    174     -13.4825      1.00000
    175     -13.4594      1.00000
    176     -13.4125      1.00000
    177     -11.7961      1.00000
    178     -11.6810      1.00000
    179     -11.6134      1.00000
    180     -11.5761      1.00000
    181     -11.1955      1.00000
    182     -11.1895      1.00000
    183     -11.0665      1.00000
    184     -11.0631      1.00000
    185     -11.0198      1.00000
    186     -10.9425      1.00000
    187     -10.9359      1.00000
    188     -10.8961      1.00000
    189     -10.8903      1.00000
    190     -10.8283      1.00000
    191     -10.7910      1.00000
    192     -10.7304      1.00000
    193     -10.3895      1.00000
    194     -10.3591      1.00000
    195     -10.3127      1.00000
    196     -10.2941      1.00000
    197     -10.2603      1.00000
    198     -10.2220      1.00000
    199     -10.1776      1.00000
    200     -10.1455      1.00000
    201     -10.0641      1.00000
    202     -10.0422      1.00000
    203     -10.0126      1.00000
    204     -10.0079      1.00000
    205      -9.4602      1.00000
    206      -9.2728      1.00000
    207      -9.1455      1.00000
    208      -9.1377      1.00000
    209      -9.1185      1.00000
    210      -9.0899      1.00000
    211      -9.0817      1.00000
    212      -9.0792      1.00000
    213      -9.0690      1.00000
    214      -9.0196      1.00000
    215      -9.0027      1.00000
    216      -8.8885      1.00000
    217      -8.8496      1.00000
    218      -8.7028      1.00000
    219      -8.6516      1.00000
    220      -8.6240      1.00000
    221      -8.4793      1.00000
    222      -8.4063      1.00000
    223      -8.3063      1.00000
    224      -8.2605      1.00000
    225      -8.2318      1.00000
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    227      -8.2136      1.00000
    228      -8.2015      1.00000
    229      -8.1928      1.00000
    230      -8.1823      1.00000
    231      -8.1789      1.00000
    232      -8.1505      1.00000
    233      -8.1036      1.00000
    234      -8.0912      1.00000
    235      -8.0808      1.00000
    236      -8.0678      1.00000
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    238      -8.0165      1.00000
    239      -7.9974      1.00000
    240      -7.9635      1.00000
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    255      -7.5942      1.00000
    256      -7.2093      1.00000
    257      -7.0406      1.00000
    258      -7.0321      1.00000
    259      -7.0224      1.00000
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    261      -7.0016      1.00000
    262      -6.9919      1.00000
    263      -6.9861      1.00000
    264      -6.9720      1.00000
    265      -6.9696      1.00000
    266      -6.9511      1.00000
    267      -6.9289      1.00000
    268      -6.8819      1.00000
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    491      -3.0686      1.00000
    492      -3.0641      1.00000
    493      -3.0555      1.00000
    494      -3.0501      1.00000
    495      -3.0359      1.00000
    496      -3.0319      1.00000
    497      -3.0131      1.00000
    498      -2.9983      1.00000
    499      -2.9897      1.00000
    500      -2.9718      1.00000
    501      -2.9623      1.00000
    502      -2.9310      1.00000
    503      -2.9250      1.00000
    504      -2.9208      1.00000
    505      -2.9137      1.00000
    506      -2.9110      1.00000
    507      -2.9064      1.00000
    508      -2.8953      1.00000
    509      -2.8947      1.00000
    510      -2.8817      1.00000
    511      -2.8594      1.00000
    512      -2.8272      1.00000
    513      -2.7892      1.00000
    514      -2.7767      1.00000
    515      -2.7735      1.00000
    516      -2.7606      1.00000
    517      -2.7434      1.00000
    518      -2.7344      1.00000
    519      -2.7279      1.00000
    520      -2.7169      1.00000
    521      -2.7039      1.00000
    522      -2.6907      1.00000
    523      -2.6783      1.00000
    524      -2.6683      1.00000
    525      -2.6611      1.00000
    526      -2.6529      1.00000
    527      -2.6402      1.00000
    528      -2.6316      1.00000
    529      -2.6291      1.00000
    530      -2.6158      1.00000
    531      -2.5971      1.00000
    532      -2.5813      1.00000
    533      -2.5670      1.00000
    534      -2.5584      1.00000
    535      -2.5349      1.00000
    536      -2.5194      1.00000
    537      -2.4677      1.00000
    538      -2.4452      1.00000
    539      -2.4194      1.00000
    540      -2.4045      1.00000
    541      -2.3570      1.00000
    542      -2.3433      1.00000
    543      -2.3160      1.00000
    544      -2.3001      1.00000
    545      -2.2726      1.00000
    546      -2.2203      1.00000
    547      -2.1935      1.00000
    548      -2.1788      1.00000
    549      -2.1585      1.00000
    550      -2.1215      1.00000
    551      -2.1196      1.00000
    552      -2.1121      1.00000
    553      -2.1092      1.00000
    554      -2.1004      1.00000
    555      -2.0916      1.00000
    556      -2.0648      1.00000
    557      -2.0550      1.00000
    558      -2.0234      1.00000
    559      -2.0109      1.00000
    560      -1.9858      1.00000
    561      -1.1205      1.00000
    562       4.4166      0.00000
    563       4.9314      0.00000
    564       5.0255      0.00000
    565       5.2407      0.00000
    566       5.5101      0.00000
    567       6.7374      0.00000
    568       6.7811      0.00000
    569       6.7878      0.00000
    570       6.8200      0.00000
    571       6.8393      0.00000
    572       6.9322      0.00000
    573       7.0172      0.00000
    574       7.0281      0.00000
    575       7.1014      0.00000
    576       7.1414      0.00000
    577       7.1715      0.00000
    578       7.2308      0.00000
    579       7.5215      0.00000
    580       7.8756      0.00000
    581       8.0089      0.00000
    582       8.0260      0.00000
    583       8.0432      0.00000
    584       8.0492      0.00000
    585       8.0712      0.00000
    586       8.1113      0.00000
    587       8.1754      0.00000
    588       8.2041      0.00000
    589       8.2538      0.00000
    590       8.2730      0.00000
    591       8.3120      0.00000
    592       8.4034      0.00000
    593       8.4706      0.00000
    594       8.4752      0.00000
    595       8.5162      0.00000
    596       8.5948      0.00000
    597       8.6871      0.00000
    598       8.7060      0.00000
    599       8.7263      0.00000
    600       8.7678      0.00000
    601       8.7767      0.00000
    602       8.8043      0.00000
    603       8.8628      0.00000
    604       8.8738      0.00000
    605       8.8927      0.00000
    606       8.9100      0.00000
    607       8.9115      0.00000
    608       8.9251      0.00000
    609       8.9588      0.00000
    610       8.9826      0.00000
    611       9.0192      0.00000
    612       9.0297      0.00000
    613       9.0333      0.00000
    614       9.0533      0.00000
    615       9.0692      0.00000
    616       9.0769      0.00000
    617       9.1026      0.00000
    618       9.1286      0.00000
    619       9.1521      0.00000
    620       9.1546      0.00000
    621       9.2263      0.00000
    622       9.2375      0.00000
    623       9.2474      0.00000
    624       9.2705      0.00000
    625       9.2830      0.00000
    626       9.3293      0.00000
    627       9.3523      0.00000
    628       9.3676      0.00000
    629       9.3743      0.00000
    630       9.3991      0.00000
    631       9.4101      0.00000
    632       9.4284      0.00000
    633       9.4335      0.00000
    634       9.4547      0.00000
    635       9.4778      0.00000
    636       9.5032      0.00000
    637       9.5292      0.00000
    638       9.5321      0.00000
    639       9.5628      0.00000
    640       9.5803      0.00000
    641       9.6049      0.00000
    642       9.6076      0.00000
    643       9.6303      0.00000
    644       9.6433      0.00000
    645       9.6722      0.00000
    646       9.7610      0.00000
    647       9.7845      0.00000
    648       9.7919      0.00000
    649       9.8319      0.00000
    650       9.8577      0.00000
    651       9.8753      0.00000
    652       9.9024      0.00000
    653       9.9088      0.00000
    654       9.9179      0.00000
    655       9.9631      0.00000
    656       9.9872      0.00000
    657       9.9978      0.00000
    658      10.0091      0.00000
    659      10.0383      0.00000
    660      10.0557      0.00000
    661      10.0619      0.00000
    662      10.0737      0.00000
    663      10.0897      0.00000
    664      10.1107      0.00000
    665      10.1304      0.00000
    666      10.1573      0.00000
    667      10.1657      0.00000
    668      10.1858      0.00000
    669      10.1955      0.00000
    670      10.2239      0.00000
    671      10.2276      0.00000
    672      10.2464      0.00000
    673      10.2649      0.00000
    674      10.2706      0.00000
    675      10.2878      0.00000
    676      10.3282      0.00000
    677      10.3507      0.00000
    678      10.3622      0.00000
    679      10.3903      0.00000
    680      10.3991      0.00000
    681      10.4393      0.00000
    682      10.4530      0.00000
    683      10.4631      0.00000
    684      10.5086      0.00000
    685      10.5263      0.00000
    686      10.5709      0.00000
    687      10.5784      0.00000
    688      10.5837      0.00000
    689      10.6311      0.00000
    690      10.6389      0.00000
    691      10.6588      0.00000
    692      10.6665      0.00000
    693      10.6873      0.00000
    694      10.6921      0.00000
    695      10.7003      0.00000
    696      10.7460      0.00000
    697      10.7598      0.00000
    698      10.7795      0.00000
    699      10.8584      0.00000
    700      10.8818      0.00000
    701      10.8972      0.00000
    702      10.8999      0.00000
    703      10.9156      0.00000
    704      10.9452      0.00000
    705      10.9604      0.00000
    706      10.9685      0.00000
    707      10.9782      0.00000
    708      11.0049      0.00000
    709      11.0301      0.00000
    710      11.0476      0.00000
    711      11.0894      0.00000
    712      11.1128      0.00000
    713      11.1314      0.00000
    714      11.1361      0.00000
    715      11.1492      0.00000
    716      11.1660      0.00000
    717      11.2010      0.00000
    718      11.2224      0.00000
    719      11.2326      0.00000
    720      11.2384      0.00000
    721      11.2567      0.00000
    722      11.2855      0.00000
    723      11.3295      0.00000
    724      11.3500      0.00000
    725      11.3757      0.00000
    726      11.3929      0.00000
    727      11.4034      0.00000
    728      11.4115      0.00000
    729      11.4150      0.00000
    730      11.4479      0.00000
    731      11.4762      0.00000
    732      11.4863      0.00000
    733      11.4986      0.00000
    734      11.5024      0.00000
    735      11.5367      0.00000
    736      11.5607      0.00000
    737      11.5778      0.00000
    738      11.5822      0.00000
    739      11.6008      0.00000
    740      11.6128      0.00000
    741      11.6241      0.00000
    742      11.6399      0.00000
    743      11.6608      0.00000
    744      11.6697      0.00000
    745      11.6863      0.00000
    746      11.6941      0.00000
    747      11.6967      0.00000
    748      11.7027      0.00000
    749      11.7308      0.00000
    750      11.7397      0.00000
    751      11.7444      0.00000
    752      11.7563      0.00000
    753      11.7930      0.00000
    754      11.8098      0.00000
    755      11.8218      0.00000
    756      11.8296      0.00000
    757      11.8471      0.00000
    758      11.8580      0.00000
    759      11.8806      0.00000
    760      11.8866      0.00000
    761      11.9109      0.00000
    762      11.9259      0.00000
    763      11.9302      0.00000
    764      11.9450      0.00000
    765      11.9489      0.00000
    766      11.9784      0.00000
    767      11.9943      0.00000
    768      12.0157      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
-14.250  -0.001  -0.016 -13.504  -0.001  -0.015   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.274  -0.015  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.015 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.526  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.250  -0.001  -0.016 -13.504  -0.001  -0.015   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.274  -0.015  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.015 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.526  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.882   0.051  -0.154  -0.836  -0.054   0.139   0.018   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.051   2.756  -0.025  -0.054  -0.726   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.154  -0.025   2.625   0.139   0.021  -0.601   0.025   0.004  -0.009  -0.005  -0.010  -0.027   0.009
 -0.836  -0.054   0.139   0.793   0.057  -0.122  -0.028   0.001  -0.007  -0.002  -0.015   0.004   0.007
 -0.054  -0.726   0.021   0.057   0.701  -0.017   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.139   0.021  -0.601  -0.122  -0.017   0.583  -0.037   0.001   0.008   0.004   0.008   0.023  -0.007
  0.018  -0.052   0.025  -0.028   0.077  -0.037   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.009  -0.007   0.005   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.007   0.010  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.013
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.011
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.021
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.476   0.000   0.884
   19        0.408   0.475   0.000   0.883
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.884
   22        0.408   0.476   0.000   0.884
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.477   0.000   0.886
   27        0.410   0.478   0.000   0.887
   28        0.408   0.475   0.000   0.884
   29        0.408   0.476   0.000   0.884
   30        0.408   0.475   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.044   0.000   1.714
   33        0.668   1.042   0.000   1.711
   34        0.670   1.046   0.000   1.717
   35        0.667   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.715
   38        0.669   1.044   0.000   1.713
   39        0.670   1.045   0.000   1.715
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.043   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.726
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.713
   47        0.669   1.043   0.000   1.712
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.670   1.043   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.044   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.045   0.000   1.716
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.713
   59        0.671   1.046   0.000   1.717
   60        0.671   1.044   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.715
   64        0.675   1.049   0.000   1.724
   65        0.673   1.046   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.714
   77        0.672   1.043   0.000   1.715
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.699   0.000   5.250
   87        1.551   3.699   0.000   5.250
   88        1.551   3.699   0.000   5.250
   89        1.551   3.699   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.740   0.000   5.292
   97        1.552   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.284
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.735   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.287
  108        1.551   3.735   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.552   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.257
  116        1.551   3.705   0.000   5.256
  117        1.552   3.708   0.000   5.261
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.259
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.707   0.000   5.259
  124        1.552   3.705   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.754   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.634   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.554   3.691   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.690   0.000   5.243
  157        1.553   3.693   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.732   0.000   5.288
  163        1.554   3.731   0.000   5.286
  164        1.555   3.733   0.000   5.287
  165        1.555   3.734   0.000   5.289
  166        1.555   3.734   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.288
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.253
  178        1.557   3.640   0.000   5.197
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.253
  184        1.554   3.698   0.000   5.252
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.700   0.000   5.253
  188        1.553   3.698   0.000   5.251
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.293
  194        1.553   3.738   0.000   5.291
  195        1.554   3.741   0.000   5.294
  196        1.553   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.295
  199        1.554   3.742   0.000   5.296
  200        1.554   3.742   0.000   5.296
  201        1.553   3.743   0.000   5.296
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.740   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.689   5.979   7.122
--------------------------------------------------
tot        237.896 629.212   6.422 873.530



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.064
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000   0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000  -0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.197   2.644   2.880

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    152.3340: real time    153.1186
    FORNL :  cpu time      0.6903: real time      0.6934
    STRESS:  cpu time      2.0337: real time      2.0433
    FORCOR:  cpu time      0.0306: real time      0.0307
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14298.61032-13302.97630-14469.36001   376.90177  -307.78954   959.32500
  Hartree  8854.92728  9796.25259  8749.93897   243.53050  -202.73395   752.76191
  E(xc)   -3237.56496 -3233.99017 -3237.01924    -1.08226     0.18624     0.07857
  Local  -10617.18815-12528.78403-10326.35733  -622.57578   512.23331 -1708.90697
  n-local  -222.37264  -279.25879  -247.63083    13.70089    -0.61622    -1.59018
  augment   747.40872   752.23972   751.01405    -2.14774     0.32240    -0.56181
  Kinetic 19503.41065 19513.31631 19523.03526    -1.56364    13.77932    -1.54454
  Fock    -3108.56475 -3102.97385 -3108.33796    -1.14893    -1.16233     0.35015
  -------------------------------------------------------------------------------------
  Total     -78.64772   -86.26805   -64.81062     5.61480    14.21924    -0.08787
  in kB     -41.57639   -45.60480   -34.26153     2.96821     7.51687    -0.04645
  external pressure =      -40.48 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
 -----------------------------------------------------------------------------------------------
   0.418E+01 -.227E+02 0.348E+02   -.444E+01 0.225E+02 -.343E+02   0.212E+00 0.163E+00 -.404E+00
   -.123E+01 -.136E+02 0.243E+02   0.915E+00 0.132E+02 -.238E+02   0.246E+00 0.317E+00 -.341E+00
   -.618E+01 0.135E+02 0.424E+02   0.604E+01 -.139E+02 -.418E+02   0.111E+00 0.305E+00 -.507E+00
   0.103E+01 -.118E+02 0.366E+02   -.130E+01 0.114E+02 -.360E+02   0.211E+00 0.302E+00 -.455E+00
   0.134E+01 -.122E+02 0.363E+02   -.160E+01 0.118E+02 -.357E+02   0.209E+00 0.249E+00 -.439E+00
   0.372E+01 -.721E+01 0.300E+02   -.400E+01 0.690E+01 -.294E+02   0.214E+00 0.242E+00 -.434E+00
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   -.849E+00 0.713E+02 0.879E+02   0.324E+00 -.848E+02 -.107E+03   0.425E+00 0.109E+02 0.156E+02
   0.676E+01 0.826E+02 0.992E+02   -.774E+01 -.967E+02 -.119E+03   0.797E+00 0.114E+02 0.158E+02
   -.304E+00 0.776E+02 0.897E+02   -.641E-01 -.913E+02 -.109E+03   0.287E+00 0.111E+02 0.155E+02
   0.346E+00 0.737E+02 0.903E+02   -.120E+01 -.873E+02 -.109E+03   0.687E+00 0.110E+02 0.154E+02
   -.375E+01 0.673E+02 0.776E+02   0.323E+01 -.808E+02 -.966E+02   0.410E+00 0.110E+02 0.154E+02
   -.425E-01 0.778E+02 0.915E+02   -.515E+00 -.912E+02 -.110E+03   0.454E+00 0.109E+02 0.154E+02
   0.107E+01 0.754E+02 0.890E+02   -.176E+01 -.886E+02 -.108E+03   0.554E+00 0.107E+02 0.156E+02
   0.900E+01 0.734E+01 -.153E+03   -.137E+02 -.817E+01 0.178E+03   0.386E+01 0.682E+00 -.199E+02
   0.179E+02 -.189E+01 -.156E+03   -.230E+02 0.169E+01 0.180E+03   0.413E+01 0.153E+00 -.188E+02
   0.641E+01 0.156E+02 -.150E+03   -.117E+02 -.163E+02 0.175E+03   0.428E+01 0.569E+00 -.202E+02
   0.861E+01 0.143E+02 -.153E+03   -.136E+02 -.149E+02 0.177E+03   0.403E+01 0.529E+00 -.195E+02
   0.953E+01 0.988E+01 -.153E+03   -.142E+02 -.106E+02 0.178E+03   0.383E+01 0.597E+00 -.198E+02
   0.683E+01 0.829E+01 -.153E+03   -.108E+02 -.908E+01 0.178E+03   0.326E+01 0.637E+00 -.199E+02
   0.129E+02 0.116E+02 -.150E+03   -.176E+02 -.122E+02 0.174E+03   0.384E+01 0.533E+00 -.197E+02
   0.124E+02 0.126E+02 -.152E+03   -.175E+02 -.134E+02 0.176E+03   0.407E+01 0.681E+00 -.199E+02
   -.310E+00 -.187E+02 0.154E+03   0.523E+01 0.196E+02 -.179E+03   -.399E+01 -.666E+00 0.197E+02
   -.703E+01 -.105E+02 0.149E+03   0.117E+02 0.114E+02 -.174E+03   -.376E+01 -.748E+00 0.199E+02
   -.114E+02 -.530E+01 0.154E+03   0.165E+02 0.604E+01 -.178E+03   -.418E+01 -.603E+00 0.197E+02
   -.938E+01 -.987E+01 0.155E+03   0.140E+02 0.105E+02 -.180E+03   -.378E+01 -.533E+00 0.201E+02
   -.272E+02 -.207E+02 0.159E+03   0.320E+02 0.214E+02 -.184E+03   -.392E+01 -.571E+00 0.201E+02
   -.898E+01 -.983E+01 0.150E+03   0.135E+02 0.106E+02 -.175E+03   -.369E+01 -.650E+00 0.198E+02
   -.101E+02 -.882E+01 0.153E+03   0.150E+02 0.963E+01 -.178E+03   -.394E+01 -.651E+00 0.197E+02
   -.114E+02 -.103E+02 0.152E+03   0.164E+02 0.110E+02 -.177E+03   -.406E+01 -.526E+00 0.198E+02
   -.111E+03 0.430E+02 -.384E+01   0.131E+03 -.495E+02 0.723E+01   -.163E+02 0.530E+01 -.274E+01
   -.112E+03 0.423E+02 -.731E+01   0.132E+03 -.486E+02 0.108E+02   -.163E+02 0.515E+01 -.278E+01
   -.658E+02 0.126E+03 0.480E+02   0.867E+02 -.131E+03 -.447E+02   -.171E+02 0.437E+01 -.265E+01
   -.114E+03 0.465E+02 -.444E+01   0.134E+03 -.533E+02 0.794E+01   -.162E+02 0.551E+01 -.283E+01
   -.113E+03 0.437E+02 -.214E+01   0.133E+03 -.500E+02 0.529E+01   -.163E+02 0.516E+01 -.254E+01
   -.112E+03 0.453E+02 -.686E+01   0.132E+03 -.518E+02 0.103E+02   -.163E+02 0.532E+01 -.276E+01
   -.114E+03 0.484E+02 -.210E+01   0.134E+03 -.550E+02 0.541E+01   -.165E+02 0.540E+01 -.267E+01
   -.110E+03 0.450E+02 -.465E+01   0.131E+03 -.516E+02 0.802E+01   -.163E+02 0.534E+01 -.273E+01
   0.120E+03 -.501E+02 0.167E+02   -.141E+03 0.560E+02 -.192E+02   0.166E+02 -.485E+01 0.201E+01
   0.114E+03 -.384E+02 0.260E+01   -.134E+03 0.446E+02 -.570E+01   0.164E+02 -.508E+01 0.251E+01
   0.112E+03 -.434E+02 0.377E+01   -.132E+03 0.499E+02 -.704E+01   0.163E+02 -.528E+01 0.264E+01
   0.111E+03 -.463E+02 0.407E+01   -.131E+03 0.527E+02 -.747E+01   0.163E+02 -.526E+01 0.274E+01
   0.110E+03 -.465E+02 0.702E+01   -.130E+03 0.529E+02 -.105E+02   0.163E+02 -.526E+01 0.279E+01
   0.109E+03 -.420E+02 0.393E+00   -.129E+03 0.488E+02 -.421E+01   0.161E+02 -.549E+01 0.308E+01
   0.113E+03 -.437E+02 0.344E+01   -.133E+03 0.500E+02 -.663E+01   0.163E+02 -.516E+01 0.257E+01
   0.112E+03 -.495E+02 0.394E+01   -.132E+03 0.560E+02 -.754E+01   0.162E+02 -.529E+01 0.292E+01
   -.714E+02 -.578E+02 0.773E+02   0.853E+02 0.644E+02 -.909E+02   -.113E+02 -.535E+01 0.110E+02
   -.753E+02 -.494E+02 0.744E+02   0.890E+02 0.558E+02 -.879E+02   -.111E+02 -.515E+01 0.110E+02
   -.757E+02 -.356E+02 0.771E+02   0.895E+02 0.425E+02 -.906E+02   -.113E+02 -.557E+01 0.110E+02
   -.783E+02 -.461E+02 0.840E+02   0.922E+02 0.520E+02 -.978E+02   -.113E+02 -.480E+01 0.113E+02
   -.778E+02 -.552E+02 0.763E+02   0.911E+02 0.618E+02 -.894E+02   -.108E+02 -.537E+01 0.107E+02
   -.757E+02 -.467E+02 0.764E+02   0.894E+02 0.531E+02 -.901E+02   -.111E+02 -.517E+01 0.111E+02
   -.737E+02 -.459E+02 0.765E+02   0.873E+02 0.525E+02 -.897E+02   -.110E+02 -.537E+01 0.107E+02
   -.743E+02 -.493E+02 0.785E+02   0.879E+02 0.560E+02 -.919E+02   -.111E+02 -.544E+01 0.109E+02
   0.781E+02 0.455E+02 -.768E+02   -.919E+02 -.517E+02 0.903E+02   0.112E+02 0.507E+01 -.110E+02
   0.857E+02 0.467E+02 -.749E+02   -.983E+02 -.534E+02 0.868E+02   0.103E+02 0.548E+01 -.962E+01
   0.748E+02 0.520E+02 -.771E+02   -.885E+02 -.583E+02 0.906E+02   0.111E+02 0.517E+01 -.109E+02
   0.749E+02 0.513E+02 -.769E+02   -.886E+02 -.581E+02 0.905E+02   0.111E+02 0.551E+01 -.110E+02
   0.749E+02 0.465E+02 -.779E+02   -.885E+02 -.530E+02 0.914E+02   0.111E+02 0.525E+01 -.109E+02
   0.602E+02 0.469E+02 -.816E+02   -.742E+02 -.533E+02 0.947E+02   0.114E+02 0.526E+01 -.106E+02
   0.764E+02 0.500E+02 -.777E+02   -.901E+02 -.564E+02 0.911E+02   0.111E+02 0.522E+01 -.109E+02
   0.765E+02 0.484E+02 -.776E+02   -.902E+02 -.550E+02 0.912E+02   0.111E+02 0.539E+01 -.110E+02
   -.289E+02 -.303E+02 -.142E+02   0.288E+02 0.289E+02 0.134E+02   0.159E+00 0.133E+01 0.875E+00
 -----------------------------------------------------------------------------------------------
   0.207E+01 -.216E+01 0.323E+01   -.291E-12 0.263E-12 0.503E-12   -.170E+01 0.193E+01 -.267E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59768      2.63991      4.99016         0.008585      0.000081     -0.002298
      1.59329     -1.04847     11.89617        -0.000582     -0.002105     -0.000877
      1.79943     10.15090      5.01048         0.002652     -0.002894      0.007027
     -0.18931      6.47093     11.88558         0.002181     -0.001022     -0.002576
     10.91327      2.61444      5.00755         0.000189      0.001030      0.002203
      8.92647     -1.03911     11.88247        -0.000870      0.001360     -0.002059
      9.10249     10.11744      5.01743        -0.001365      0.003652      0.000153
      7.11994      6.48056     11.86534        -0.000443      0.002853      0.000125
     -0.05205      1.26539      1.86111        -0.001125     -0.000184      0.002725
     -2.02208     -2.40683      8.75856         0.000204      0.000861     -0.000486
     -1.86079      8.76581      1.86680        -0.002202     -0.002345     -0.004598
     -3.82764      5.12491      8.75035         0.002509     -0.003861     -0.001095
      7.28067      1.24424      1.88898        -0.001220      0.002891      0.000893
      5.31194     -2.36663      8.72431         0.004198     -0.002245     -0.001658
      5.48215      8.77467      1.86638        -0.000284      0.003383      0.000190
      3.48457      5.11886      8.75557         0.001236      0.000552     -0.000795
      1.86009     -5.26899     12.34203         0.007352     -0.003528      0.005127
      2.04193      5.94902      5.45326        -0.000999      0.003096      0.003425
      0.05640      2.29584     12.32519         0.010417     -0.008332      0.000963
     11.18823     -1.58644      5.45178         0.003544      0.006565      0.003993
      9.17903     -5.23902     12.33045        -0.005538      0.002828      0.005944
      9.36978      5.94421      5.45196        -0.001857      0.000624      0.005339
      7.37942      2.27779     12.33335         0.000700      0.005453     -0.002619
     -0.30301      5.45466      1.42284        -0.002331     -0.001795     -0.004966
     -2.27840      1.81551      8.31034         0.001119     -0.001187     -0.005681
     -2.12349     12.95878      1.40517         0.003501      0.001908     -0.014458
     -4.10134      9.29634      8.31175        -0.005072     -0.003521     -0.009938
      7.01778      5.44757      1.43399        -0.004807     -0.002543     -0.000465
      5.04271      1.78561      8.30988        -0.004410      0.005682     -0.004581
      5.22478     12.95930      1.42084         0.004618      0.003032      0.000163
      3.22521      9.34222      8.30504        -0.004252     -0.006553     -0.007158
      3.83039      5.38909      1.16340        -0.000976     -0.005135     -0.004288
      1.84874      1.73785      8.05073         0.004633     -0.005232     -0.003273
      2.03264     12.89016      1.14271        -0.000321      0.003677     -0.010637
      0.02956      9.28719      8.04486        -0.000637      0.001377     -0.001306
     11.15720      5.38573      1.16781        -0.001097     -0.001902     -0.001367
      9.19534      1.74053      8.06825        -0.000132      0.005770      0.003804
      9.34909     12.90975      1.15422        -0.003299     -0.001418      0.000211
      7.36399      9.23825      8.06156        -0.005332      0.001126     -0.000134
     -0.29078     -1.50362      5.71018        -0.000893      0.001049      0.000873
     -2.28161     -5.16811     12.57071         0.003768     -0.002340      0.000454
     -2.09173      6.01468      5.70948         0.004524      0.003497      0.000933
     -4.08408      2.33608     12.58421        -0.006486     -0.000941      0.000291
      7.11077     -1.50717      5.72881         0.002790      0.000775      0.001524
      5.04526     -5.17876     12.59692         0.002235     -0.007699     -0.001102
      5.22790      5.99935      5.71914         0.002726      0.004403      0.002531
      3.24541      2.34978     12.58445        -0.011356      0.004247     -0.002205
      3.77050      2.41192      1.04493        -0.003498      0.001181      0.001828
      1.76942     -1.27064      8.00926        -0.011797     -0.000019      0.001691
      1.97350      9.92173      1.05598        -0.001328     -0.003404     -0.001934
     -0.00846      6.29555      7.93979        -0.002505      0.002573      0.000501
     11.10676      2.40172      1.06651        -0.005555     -0.000768     -0.000043
      9.18909     -1.24256      7.96434        -0.014000      0.001683      0.000797
      9.30029      9.92447      1.05936         0.004998     -0.000984     -0.004886
      7.31873      6.26028      7.94444        -0.001837     -0.001368      0.002988
     -0.23586      1.48054      5.81983         0.008264     -0.005874     -0.002575
     -2.22399     -2.18690     12.68746         0.003502      0.000026     -0.000445
     -2.05258      8.99724      5.81557         0.007980     -0.009053      0.004897
     -4.02962      5.31136     12.68250        -0.001370      0.004295      0.000135
      7.10217      1.46577      5.83223         0.001565      0.002238      0.002794
      5.09636     -2.19471     12.70109        -0.001841     -0.002521     -0.000597
      5.27599      8.98548      5.82359         0.002170     -0.002603      0.001415
      3.29376      5.33202     12.68144         0.001777     -0.003252     -0.005595
      3.63998     -0.21048      2.67364        -0.007332     -0.001539      0.010975
      1.61411     -3.86989      9.63943        -0.001715     -0.003612     -0.001480
      1.83899      7.31385      2.72395         0.003540      0.000805      0.005233
     -0.13432      3.67868      9.60362         0.001819      0.000354      0.000231
     10.96163     -0.21072      2.72555         0.002674      0.004964     -0.004373
      8.99099     -3.85813      9.61574        -0.005751     -0.003668      0.000173
      9.16314      7.31262      2.72669        -0.000554      0.003251      0.000395
      7.18210      3.64794      9.61498        -0.000200      0.001746      0.001004
     -0.09884      4.08968      4.15037         0.000744      0.000943      0.000985
     -2.08269      0.42544     11.02553        -0.000804      0.004056      0.004835
     -1.96503     11.59558      4.11797         0.024874      0.009621     -0.002435
     -3.88939      7.92586     11.02877         0.001827     -0.002603      0.000558
      7.22455      4.07928      4.16000         0.002602      0.003945     -0.003898
      5.23798      0.41626     11.03604        -0.005600     -0.002648     -0.002995
      5.46125     11.58929      4.14654        -0.005633      0.005288      0.002499
      3.43451      7.94498     11.02244        -0.006162     -0.001116      0.000481
     -1.80531     -1.94614      5.85513        -0.004481      0.004747     -0.001637
     -3.80181     -5.61317     12.70305        -0.003603      0.002975      0.001016
     -3.61381      5.57422      5.83858        -0.001700     -0.001438     -0.001170
     -5.60576      1.89682     12.71803        -0.003726     -0.006564      0.002337
      5.60587     -1.96696      5.91721         0.006848      0.001680      0.001960
      3.52741     -5.63467     12.73142         0.001090      0.005719      0.001405
      3.70455      5.56211      5.84766         0.003350      0.003421     -0.005749
      1.72106      1.91670     12.71548         0.019909      0.002756      0.004374
      5.35313      5.82871      1.03960         0.003687     -0.007635     -0.000615
      3.37601      2.15816      7.91999        -0.000526     -0.004509      0.000833
      3.55740     13.32067      1.02579         0.004851     -0.005631      0.004175
      1.55531      9.72198      7.92631        -0.004539     -0.003552     -0.002617
     12.67945      5.82720      1.03739        -0.002415     -0.004779     -0.001334
     10.70892      2.20581      7.92717         0.003996     -0.004823      0.001291
     10.86912     13.35378      1.01075         0.006269     -0.005374      0.006196
      8.88629      9.67001      7.91882        -0.000332     -0.000542     -0.000259
      3.87780      1.35083      2.25729         0.000883      0.000282      0.001180
      1.79590     -2.28671      9.26443        -0.000087     -0.001576      0.001796
      2.10283      8.86880      2.27869        -0.002282     -0.002155     -0.002813
      0.12167      5.23833      9.16244         0.006323     -0.002363      0.001742
     11.22214      1.34949      2.29292        -0.002040      0.001299     -0.002841
      9.29333     -2.30546      9.18183        -0.002358      0.005297      0.001419
      9.41792      8.87047      2.28340        -0.002909     -0.001911      0.006670
      7.44962      5.20070      9.16187        -0.000411      0.002991     -0.000979
     -0.36096      2.53391      4.59681         0.002464      0.002078     -0.000875
     -2.33744     -1.13358     11.46288        -0.003931     -0.000515     -0.003157
     -2.20306     10.04470      4.58723        -0.000768     -0.006673     -0.000572
     -4.16439      6.37147     11.46704        -0.000189     -0.001307      0.002777
      6.97421      2.52467      4.61328        -0.002015     -0.004032      0.002174
      4.97254     -1.13886     11.47988        -0.000844     -0.003903      0.000193
      5.17762     10.03752      4.59524         0.005037     -0.000222     -0.001714
      3.17225      6.38369     11.45427         0.001136      0.005130      0.000604
      5.02623      2.31821      0.09355         0.000728     -0.003164     -0.000007
      3.08887     -1.44032      7.15254        -0.005552     -0.005554      0.004630
      3.21974      9.85545      0.08565         0.004790     -0.002791     -0.001386
      1.23723      6.21775      6.96925         0.002956      0.003377     -0.000871
     12.35669      2.31610      0.10074        -0.001881     -0.002508     -0.004741
     10.43003     -1.32768      6.99146        -0.002048      0.003341      0.004655
     10.55016      9.83877      0.09573        -0.004253     -0.000945     -0.000526
      8.56276      6.19543      6.97078        -0.003938     -0.000011     -0.000811
     -1.48143      1.55729      6.78857         0.000635     -0.002614      0.003953
     -3.46875     -2.10455     13.65993         0.000114     -0.000535     -0.004040
     -3.29434      9.06048      6.79116        -0.007819      0.006115      0.001663
     -5.27053      5.39073     13.65827         0.002552      0.005277      0.004294
      5.84662      1.52476      6.79140         0.002729      0.003327      0.000738
      3.85406     -2.11490     13.67535        -0.004139      0.003929      0.000106
      4.01836      9.07481      6.77896        -0.000822      0.006393     -0.007563
      2.04729      5.40923     13.65103         0.007376      0.000452      0.004112
      4.84939     -1.08345      2.04681         0.003586     -0.000378     -0.007847
      2.83899     -4.70925      8.97559        -0.003575     -0.001029     -0.000876
      3.04812      6.42715      2.09989        -0.006384      0.002255     -0.003659
      1.07939      2.79378      8.98169         0.002353     -0.005205     -0.007130
     12.17501     -1.08870      2.09752         0.001540      0.000417     -0.003364
     10.19670     -4.76255      9.01126         0.003537      0.000246     -0.003959
     10.37516      6.42884      2.10196        -0.001452     -0.000575     -0.000331
      8.40088      2.75785      9.01646        -0.002614      0.010187     -0.003144
     -1.30941      4.97820      4.76942         0.002948     -0.003254     -0.003234
     -3.30346      1.29400     11.65133        -0.000628      0.001976      0.002670
      0.44786     -2.54038      4.73907        -0.015475     -0.004113     -0.007322
     -5.09609      8.82501     11.64204        -0.000474      0.002622      0.002087
      6.00807      4.95948      4.78099         0.001499      0.000757     -0.001315
      4.02603      1.30532     11.65237        -0.005526      0.003428      0.004770
      4.27360     12.49816      4.77154         0.006397      0.002527     -0.000729
      2.22564      8.82317     11.65608        -0.002199      0.002752      0.003281
      3.79193     -0.22938      4.26423        -0.010363     -0.006752     -0.004730
      1.73183     -3.94954     11.22380        -0.004440     -0.000590     -0.002762
      1.93493      7.26476      4.31551        -0.001078      0.000279     -0.003118
     -0.04510      3.62069     11.19539         0.007999     -0.005380      0.002310
     11.05374     -0.26965      4.31713         0.000650     -0.000452      0.001475
      9.05970     -3.91165     11.20849         0.000612     -0.002242     -0.000975
      9.25876      7.26404      4.31868        -0.001445     -0.002004      0.001351
      7.25990      3.60408     11.20758        -0.000147     -0.009618      0.004846
     -0.18805      4.13583      2.55797        -0.000906      0.000059      0.005096
     -2.16840      0.48853      9.43458         0.001344     -0.000310     -0.003246
     -2.05034     11.62746      2.52761         0.003783      0.002361      0.015334
     -3.97646      7.97136      9.43643        -0.003698      0.002203      0.001181
      7.12463      4.12735      2.56835         0.001130      0.001643      0.002588
      5.15389      0.46889      9.44459        -0.001635      0.001866     -0.003004
      5.35980     11.63983      2.55452         0.007921      0.001047      0.002384
      3.33939      8.01563      9.43205         0.003968     -0.001835      0.003657
      3.67940      3.87835      1.72498         0.000245      0.010205     -0.005332
      1.67854      0.22948      8.61474        -0.005384     -0.003321     -0.004734
      1.86909     11.39129      1.73107         0.007194      0.003608     -0.004706
     -0.11712      7.77139      8.60159        -0.004440     -0.008343     -0.005495
     11.01182      3.87537      1.73383         0.000863     -0.001746     -0.002835
      9.08958      0.22802      8.63507        -0.003503     -0.000148      0.001595
      9.20444     11.39996      1.72012        -0.002638      0.004552     -0.000626
      7.21419      7.72719      8.62368        -0.000106      0.003671     -0.003273
     -0.13675      0.00759      5.15241         0.003210      0.002480      0.003345
     -2.13467     -3.65637     12.01006         0.000775      0.000158      0.003483
     -1.94094      7.52578      5.14689        -0.000973     -0.001984      0.003822
     -3.93855      3.84187     12.00934        -0.006272      0.003865      0.005692
      7.23028      0.00172      5.15335        -0.000292     -0.001623      0.007993
      5.18614     -3.66813     12.03452        -0.003339      0.005143     -0.001767
      5.37516      7.51103      5.15987        -0.000651     -0.003892      0.000961
      3.39700      3.85866     12.01575         0.002537     -0.001902      0.006111
      1.30912      4.54909      4.72774        -0.009200      0.002971     -0.003328
     -0.67942      0.89573     11.60403         0.003319      0.008869      0.003953
     -0.55698     12.07193      4.68498        -0.006677     -0.009147      0.010642
     -2.47968      8.37077     11.61451        -0.007133      0.006284     -0.003135
      8.63374      4.54668      4.72658         0.000169      0.001042     -0.001353
      6.64550      0.87682     11.61239         0.001905      0.005359      0.004705
      6.87301     12.04022      4.72231         0.006905     -0.002622      0.003755
      4.84272      8.40044     11.60171         0.002781      0.001998     -0.000175
      2.22380     -0.68779      2.13847         0.004388     -0.001303      0.001037
      0.21490     -4.34678      9.05889         0.002504     -0.003209      0.003969
      0.43006      6.85351      2.15033        -0.000459     -0.002501     -0.002201
     -1.54117      3.21480      9.02983        -0.000203     -0.003441      0.000954
      9.55505     -0.67318      2.14577         0.000811     -0.005836      0.003329
      7.58400     -4.30148      9.02220         0.008708      0.002307     -0.000374
      7.75372      6.84655      2.15882        -0.002178     -0.002373     -0.002492
      5.77825      3.18655      9.03007         0.004783      0.001914      0.003367
      1.16636      1.77286      6.57808         0.004008     -0.002009     -0.000900
     -0.82343     -1.89169     13.44941        -0.004387      0.000278      0.003302
     -0.65277      9.31372      6.56951        -0.001131      0.003124      0.001873
     -2.61967      5.59748     13.42890        -0.004047      0.000447     -0.009289
      8.49475      1.76843      6.60473         0.001340      0.003054      0.001372
      6.49922     -1.89697     13.45672         0.001107      0.005250      0.001183
      6.66930      9.27583      6.59605        -0.002629      0.001688      0.006274
      4.68900      5.63576     13.44473         0.002724      0.002278     -0.001098
      2.37232      2.11859      0.28335         0.000948     -0.002100      0.003489
      0.41563     -1.55265      7.16842         0.004495     -0.002922     -0.006177
      0.57423      9.62147      0.29613         0.001880     -0.003529     -0.002525
     -1.40640      5.98564      7.18021         0.007277     -0.003056     -0.000655
      9.70804      2.10235      0.30601         0.001410      0.000769      0.006002
      7.80491     -1.52910      7.19040        -0.003153     -0.000053      0.001938
      7.90096      9.62768      0.29741        -0.004292      0.000480     -0.004985
      5.91627      5.96417      7.18811         0.005607     -0.000858     -0.002612
      3.84947     -1.55988      5.48942        -0.010789      0.003347     -0.007813
 -----------------------------------------------------------------------------------
    total drift:                                0.016108      0.048270      0.083134


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84759347 eV

  energy  without entropy=    -2156.84759347  energy(sigma->0) =    -2156.84759347

 d Force = 0.3522542E-03[ 0.178E-03, 0.526E-03]  d Energy = 0.3557349E-03-0.348E-05
 d Force =-0.5852055E+00[-0.586E+00,-0.585E+00]  d Ewald  =-0.5852064E+00 0.971E-06


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


    POTLOK:  cpu time      1.5812: real time      1.5871


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000356  1 .order   -0.000352   -0.000526   -0.000178
  (g-gl).g = 0.101E-02      g.g   = 0.104E-02  gl.gl    = 0.129E-02
 g(Force)  = 0.104E-02   g(Stress)= 0.000E+00 ortho     = 0.279E-04
 gamma     =   0.77907
 trial     =   0.49742
 opt step  =   0.75280  (harmonic =   0.75280) maximal distance =0.00178245
 next E    = -2156.847636   (d E  =  -0.00040)


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


    WAVPRE:  cpu time      0.0200: real time      0.0943
    FEWALD:  cpu time      0.0108: real time      0.0108
    ORTHCH:  cpu time      0.6716: real time      0.6747
    POTLOK:  cpu time      1.5773: real time      1.5832
    EDDIAG:  cpu time     81.6035: real time     82.0001
    CHARGE:  cpu time      0.2224: real time      0.2234
 writing wavefunctions
     LOOP+:  cpu time   2272.5772: real time   2290.9486


--------------------------------------- Ionic step       27  -------------------------------------------




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


    POTLOK:  cpu time      0.0560: real time      0.0564
    SETDIJ:  cpu time      1.5181: real time      1.5255
    TRIAL :  cpu time     83.5510: real time     84.0661
    CORREC:  cpu time     83.9719: real time     84.4400
    CHARGE:  cpu time      0.2214: real time      0.2226
    --------------------------------------------
      LOOP:  cpu time    169.3338: real time    170.3262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5248469E-02  (-0.4335803E-02)
 number of electron    1124.9999999 magnetization       3.0000001
 augmentation part      144.4771238 magnetization       2.2103155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42069.98379033
  -Hartree energ DENC   =    -27401.27566516
  -exchange      EXHF   =      4799.21588306
  -V(xc)+E(xc)   XCENC  =      1949.73110280
  PAW double counting   =    317027.62532777  -316197.06778439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.47130818
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84234426 eV

  energy without entropy =    -2156.84234426  energy(sigma->0) =    -2156.84234426
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0556
    SETDIJ:  cpu time      1.5210: real time      1.5270
    TRIAL :  cpu time     91.1418: real time     93.0361
    CORREC:  cpu time     83.4721: real time     83.8848
    CHARGE:  cpu time      0.2220: real time      0.2230
    --------------------------------------------
      LOOP:  cpu time    176.4191: real time    178.7464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4335801E-02  (-0.7905731E-03)
 number of electron    1124.9999999 magnetization       3.0000001
 augmentation part      144.4777977 magnetization       2.2103286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42069.98379033
  -Hartree energ DENC   =    -27401.39552073
  -exchange      EXHF   =      4799.20836805
  -V(xc)+E(xc)   XCENC  =      1949.72763625
  PAW double counting   =    317027.99662813  -316197.43037464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.35351695
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84668007 eV

  energy without entropy =    -2156.84668007  energy(sigma->0) =    -2156.84668007
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      1.9726: real time      1.9810
    SETDIJ:  cpu time      1.9847: real time      1.9957
    TRIAL :  cpu time     95.4973: real time     95.9886
    CORREC:  cpu time     84.2284: real time     84.6372
    CHARGE:  cpu time      0.2242: real time      0.2252
    --------------------------------------------
      LOOP:  cpu time    183.9083: real time    184.8514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7905732E-03  (-0.1275458E-03)
 number of electron    1124.9999999 magnetization       3.0000001
 augmentation part      144.4775284 magnetization       2.2102447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42069.98379033
  -Hartree energ DENC   =    -27401.42645054
  -exchange      EXHF   =      4799.21413329
  -V(xc)+E(xc)   XCENC  =      1949.73039819
  PAW double counting   =    317029.04253835  -316198.48479256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.32339719
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84747064 eV

  energy without entropy =    -2156.84747064  energy(sigma->0) =    -2156.84747064
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0577
    SETDIJ:  cpu time      1.5229: real time      1.5287
    TRIAL :  cpu time     83.4753: real time     83.8908
    CORREC:  cpu time     83.6335: real time     84.0453
    CHARGE:  cpu time      0.2245: real time      0.2255
    --------------------------------------------
      LOOP:  cpu time    168.9147: real time    169.7621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1275458E-03  (-0.2669316E-04)
 number of electron    1124.9999999 magnetization       3.0000001
 augmentation part      144.4775969 magnetization       2.2103193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42069.98379033
  -Hartree energ DENC   =    -27401.40323604
  -exchange      EXHF   =      4799.21426717
  -V(xc)+E(xc)   XCENC  =      1949.73002075
  PAW double counting   =    317029.81745742  -316199.25411464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.35209268
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84759819 eV

  energy without entropy =    -2156.84759819  energy(sigma->0) =    -2156.84759819
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0563
    SETDIJ:  cpu time      1.5181: real time      1.5238
    TRIAL :  cpu time     83.5361: real time     83.9790
    CORREC:  cpu time     83.7005: real time     84.1231
    CHARGE:  cpu time      0.2238: real time      0.2248
    --------------------------------------------
      LOOP:  cpu time    169.0354: real time    169.9211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2669327E-04  (-0.7042312E-05)
 number of electron    1124.9999999 magnetization       3.0000001
 augmentation part      144.4775703 magnetization       2.2103234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42069.98379033
  -Hartree energ DENC   =    -27401.40436863
  -exchange      EXHF   =      4799.21412620
  -V(xc)+E(xc)   XCENC  =      1949.72993415
  PAW double counting   =    317029.94638973  -316199.38572120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.34808495
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84762488 eV

  energy without entropy =    -2156.84762488  energy(sigma->0) =    -2156.84762488
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0560
    SETDIJ:  cpu time      1.5215: real time      1.5273
    TRIAL :  cpu time     83.3225: real time     83.7579
    CORREC:  cpu time    108.8452: real time    109.4141
    CHARGE:  cpu time      0.2240: real time      0.2250
    --------------------------------------------
      LOOP:  cpu time    193.9699: real time    194.9934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7042480E-05  (-0.2404131E-05)
 number of electron    1124.9999999 magnetization       3.0000001
 augmentation part      144.4775565 magnetization       2.2103171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42069.98379033
  -Hartree energ DENC   =    -27401.40364533
  -exchange      EXHF   =      4799.21432888
  -V(xc)+E(xc)   XCENC  =      1949.72998069
  PAW double counting   =    317029.53842730  -316198.97719198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.34963130
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84763192 eV

  energy without entropy =    -2156.84763192  energy(sigma->0) =    -2156.84763192
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0561
    SETDIJ:  cpu time      1.5226: real time      1.5284
    TRIAL :  cpu time     83.2595: real time     83.6717
    CORREC:  cpu time     93.4928: real time     93.9793
    CHARGE:  cpu time      0.2207: real time      0.2216
    --------------------------------------------
      LOOP:  cpu time    178.5526: real time    179.4709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2404348E-05  (-0.1268260E-05)
 number of electron    1124.9999999 magnetization       3.0000001
 augmentation part      144.4775603 magnetization       2.2103193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42069.98379033
  -Hartree energ DENC   =    -27401.40579473
  -exchange      EXHF   =      4799.21455594
  -V(xc)+E(xc)   XCENC  =      1949.73007365
  PAW double counting   =    317029.13863351  -316198.57719246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.34801005
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84763433 eV

  energy without entropy =    -2156.84763433  energy(sigma->0) =    -2156.84763433
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0554
    SETDIJ:  cpu time      1.5238: real time      1.5296
    TRIAL :  cpu time     83.5360: real time     83.9693
    CORREC:  cpu time     83.7541: real time     84.1706
    CHARGE:  cpu time      0.2215: real time      0.2225
    --------------------------------------------
      LOOP:  cpu time    169.0916: real time    169.9723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1268339E-05  (-0.8687671E-06)
 number of electron    1124.9999999 magnetization       3.0000001
 augmentation part      144.4775371 magnetization       2.2103168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42069.98379033
  -Hartree energ DENC   =    -27401.40739528
  -exchange      EXHF   =      4799.21455944
  -V(xc)+E(xc)   XCENC  =      1949.73008163
  PAW double counting   =    317029.01845514  -316198.45746471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.34597165
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84763559 eV

  energy without entropy =    -2156.84763559  energy(sigma->0) =    -2156.84763559
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0570: real time      0.0573
    SETDIJ:  cpu time      1.5231: real time      1.5289
    TRIAL :  cpu time     84.1299: real time     84.5488
    CORREC:  cpu time     83.8896: real time     84.3144
    EDDIAG:  cpu time     81.6009: real time     82.0199
    CHARGE:  cpu time      0.2556: real time      0.2568
    --------------------------------------------
      LOOP:  cpu time    251.4570: real time    252.7395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8684437E-06  (-0.7647514E-06)
 number of electron    1124.9999999 magnetization       3.0000001
 augmentation part      144.4775263 magnetization       2.2103194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42069.98379033
  -Hartree energ DENC   =    -27401.40561993
  -exchange      EXHF   =      4799.21440766
  -V(xc)+E(xc)   XCENC  =      1949.72999928
  PAW double counting   =    317029.13945366  -316198.57827340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.34770826
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84763646 eV

  energy without entropy =    -2156.84763646  energy(sigma->0) =    -2156.84763646
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9744


 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  -6.4464       2  -6.3499       3  -6.4350       4  -6.3603       5  -6.4141
       6  -6.3734       7  -6.3781       8  -6.3861       9  -6.4162      10  -6.3641
      11  -6.3874      12  -6.3622      13  -6.4144      14  -6.1800      15  -6.3985
      16  -6.4116      17 -69.3453      18 -69.4010      19 -69.3977      20 -69.3643
      21 -69.3992      22 -69.4016      23 -69.3804      24 -69.4141      25 -69.3867
      26 -69.4131      27 -69.3745      28 -69.4027      29 -69.3872      30 -69.4202
      31 -69.4151      32 -84.0339      33 -84.0501      34 -84.0277      35 -84.0424
      36 -84.0307      37 -84.0122      38 -84.0204      39 -84.0093      40 -84.0138
      41 -84.0310      42 -84.0252      43 -84.0119      44 -83.8754      45 -84.0155
      46 -84.0332      47 -84.0205      48 -83.9915      49 -83.9724      50 -84.0192
      51 -84.0283      52 -84.0252      53 -83.9567      54 -84.0091      55 -84.0205
      56 -84.0258      57 -84.0305      58 -84.0388      59 -84.0116      60 -84.0060
      61 -84.0004      62 -84.0251      63 -84.0152      64 -83.6919      65 -83.6347
      66 -83.6824      67 -83.6962      68 -83.6872      69 -83.6751      70 -83.6889
      71 -83.6703      72 -83.6896      73 -83.6663      74 -83.7089      75 -83.6887
      76 -83.6864      77 -83.6617      78 -83.6795      79 -83.6750      80 -64.7158
      81 -64.7608      82 -64.7552      83 -64.7480      84 -64.6478      85 -64.7596
      86 -64.7687      87 -64.7439      88 -64.7650      89 -64.7607      90 -64.7701
      91 -64.7426      92 -64.7607      93 -64.7504      94 -64.7611      95 -64.7436
      96 -65.5765      97 -65.5365      98 -65.5718      99 -65.5799     100 -65.5689
     101 -65.5648     102 -65.5658     103 -65.5680     104 -65.5785     105 -65.5623
     106 -65.6248     107 -65.5670     108 -65.5698     109 -65.5445     110 -65.5763
     111 -65.5733     112 -64.6406     113 -64.7012     114 -64.6479     115 -64.6413
     116 -64.6570     117 -64.6249     118 -64.6302     119 -64.6521     120 -64.6514
     121 -64.6566     122 -64.6542     123 -64.6522     124 -64.6372     125 -64.6279
     126 -64.6472     127 -64.6440     128 -65.4834     129 -65.4340     130 -65.4548
     131 -65.4635     132 -65.4454     133 -65.4352     134 -65.4528     135 -65.4336
     136 -65.4476     137 -65.4393     138 -65.4824     139 -65.4573     140 -65.4594
     141 -65.4381     142 -65.4193     143 -65.4338     144 -64.7043     145 -64.3785
     146 -64.4236     147 -64.4304     148 -64.4295     149 -64.4103     150 -64.4253
     151 -64.4105     152 -64.4295     153 -64.4121     154 -64.4689     155 -64.4238
     156 -64.4243     157 -64.3987     158 -64.4385     159 -64.4134     160 -65.4559
     161 -65.4709     162 -65.4482     163 -65.4291     164 -65.4412     165 -65.4326
     166 -65.4296     167 -65.4370     168 -65.4619     169 -65.4415     170 -65.4394
     171 -65.4282     172 -65.4058     173 -65.4166     174 -65.4447     175 -65.4353
     176 -64.4000     177 -64.3861     178 -64.6878     179 -64.4035     180 -64.3986
     181 -64.3804     182 -64.4066     183 -64.3933     184 -64.4610     185 -64.3759
     186 -64.3982     187 -64.3941     188 -64.4025     189 -64.3842     190 -64.3970
     191 -64.3860     192 -65.5396     193 -65.5360     194 -65.5225     195 -65.5248
     196 -65.5238     197 -65.5122     198 -65.5261     199 -65.5171     200 -65.5332
     201 -65.5683     202 -65.5265     203 -65.5164     204 -65.5201     205 -65.4490
     206 -65.5201     207 -65.5295     208 -41.6584



 E-fermi :  -0.8656     XC(G=0):  -6.7120     alpha+bet : -9.1957

 Fermi energy:        -1.5384995369

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7906      1.00000
      2     -23.7648      1.00000
      3     -23.7527      1.00000
      4     -23.7497      1.00000
      5     -23.6393      1.00000
      6     -23.6269      1.00000
      7     -23.6136      1.00000
      8     -23.6114      1.00000
      9     -23.3743      1.00000
     10     -23.3430      1.00000
     11     -23.3375      1.00000
     12     -23.3171      1.00000
     13     -23.3056      1.00000
     14     -23.2868      1.00000
     15     -23.2712      1.00000
     16     -23.2528      1.00000
     17     -23.0724      1.00000
     18     -23.0456      1.00000
     19     -23.0345      1.00000
     20     -23.0209      1.00000
     21     -23.0180      1.00000
     22     -23.0120      1.00000
     23     -22.9989      1.00000
     24     -22.9950      1.00000
     25     -22.9931      1.00000
     26     -22.9794      1.00000
     27     -22.9609      1.00000
     28     -22.9574      1.00000
     29     -22.6277      1.00000
     30     -22.5922      1.00000
     31     -22.5775      1.00000
     32     -22.5540      1.00000
     33     -22.4578      1.00000
     34     -22.3881      1.00000
     35     -22.3726      1.00000
     36     -22.3571      1.00000
     37     -22.3512      1.00000
     38     -22.3294      1.00000
     39     -22.3173      1.00000
     40     -22.3117      1.00000
     41     -22.3002      1.00000
     42     -22.2987      1.00000
     43     -22.2783      1.00000
     44     -22.2684      1.00000
     45     -21.8546      1.00000
     46     -21.8533      1.00000
     47     -21.8312      1.00000
     48     -21.8268      1.00000
     49     -21.8251      1.00000
     50     -21.8242      1.00000
     51     -21.8227      1.00000
     52     -21.8194      1.00000
     53     -21.8140      1.00000
     54     -21.8124      1.00000
     55     -21.8102      1.00000
     56     -21.8097      1.00000
     57     -21.8029      1.00000
     58     -21.8013      1.00000
     59     -21.7990      1.00000
     60     -21.7964      1.00000
     61     -21.7956      1.00000
     62     -21.7919      1.00000
     63     -21.7823      1.00000
     64     -21.7797      1.00000
     65     -21.7396      1.00000
     66     -21.5478      1.00000
     67     -21.5054      1.00000
     68     -21.4906      1.00000
     69     -21.4876      1.00000
     70     -21.4685      1.00000
     71     -21.4153      1.00000
     72     -21.4040      1.00000
     73     -21.3933      1.00000
     74     -21.3736      1.00000
     75     -21.3728      1.00000
     76     -21.3605      1.00000
     77     -21.3566      1.00000
     78     -21.3540      1.00000
     79     -21.3470      1.00000
     80     -21.2655      1.00000
     81     -21.2339      1.00000
     82     -21.1767      1.00000
     83     -21.1392      1.00000
     84     -21.1201      1.00000
     85     -21.1021      1.00000
     86     -21.0967      1.00000
     87     -21.0805      1.00000
     88     -21.0617      1.00000
     89     -21.0600      1.00000
     90     -21.0450      1.00000
     91     -21.0361      1.00000
     92     -21.0188      1.00000
     93     -21.0055      1.00000
     94     -20.9971      1.00000
     95     -20.9912      1.00000
     96     -20.9869      1.00000
     97     -20.9833      1.00000
     98     -20.9772      1.00000
     99     -20.9621      1.00000
    100     -20.9518      1.00000
    101     -20.9516      1.00000
    102     -20.9454      1.00000
    103     -20.9380      1.00000
    104     -20.9364      1.00000
    105     -20.9326      1.00000
    106     -20.9283      1.00000
    107     -20.9214      1.00000
    108     -20.9205      1.00000
    109     -20.9011      1.00000
    110     -20.8967      1.00000
    111     -20.8852      1.00000
    112     -20.8582      1.00000
    113     -20.7672      1.00000
    114     -20.7476      1.00000
    115     -20.7407      1.00000
    116     -20.7346      1.00000
    117     -20.7274      1.00000
    118     -20.7214      1.00000
    119     -20.7162      1.00000
    120     -20.7107      1.00000
    121     -20.6357      1.00000
    122     -20.5588      1.00000
    123     -20.5532      1.00000
    124     -20.5519      1.00000
    125     -20.5505      1.00000
    126     -20.5470      1.00000
    127     -20.5408      1.00000
    128     -20.5364      1.00000
    129     -13.7342      1.00000
    130     -13.7176      1.00000
    131     -13.7105      1.00000
    132     -13.7071      1.00000
    133     -13.7035      1.00000
    134     -13.7007      1.00000
    135     -13.6973      1.00000
    136     -13.6964      1.00000
    137     -13.6891      1.00000
    138     -13.6846      1.00000
    139     -13.6796      1.00000
    140     -13.6793      1.00000
    141     -13.6778      1.00000
    142     -13.6764      1.00000
    143     -13.6740      1.00000
    144     -13.6700      1.00000
    145     -13.6666      1.00000
    146     -13.6660      1.00000
    147     -13.6615      1.00000
    148     -13.6582      1.00000
    149     -13.6579      1.00000
    150     -13.6564      1.00000
    151     -13.6539      1.00000
    152     -13.6504      1.00000
    153     -13.6488      1.00000
    154     -13.6475      1.00000
    155     -13.6411      1.00000
    156     -13.6383      1.00000
    157     -13.6339      1.00000
    158     -13.6327      1.00000
    159     -13.6316      1.00000
    160     -13.6298      1.00000
    161     -13.6285      1.00000
    162     -13.6280      1.00000
    163     -13.6272      1.00000
    164     -13.6187      1.00000
    165     -13.6163      1.00000
    166     -13.6062      1.00000
    167     -13.6028      1.00000
    168     -13.5965      1.00000
    169     -13.5899      1.00000
    170     -13.5834      1.00000
    171     -13.5804      1.00000
    172     -13.5793      1.00000
    173     -13.5720      1.00000
    174     -13.4809      1.00000
    175     -13.4583      1.00000
    176     -13.4111      1.00000
    177     -11.7984      1.00000
    178     -11.6843      1.00000
    179     -11.6177      1.00000
    180     -11.5811      1.00000
    181     -11.1975      1.00000
    182     -11.1927      1.00000
    183     -11.0743      1.00000
    184     -11.0638      1.00000
    185     -11.0233      1.00000
    186     -10.9479      1.00000
    187     -10.9419      1.00000
    188     -10.8991      1.00000
    189     -10.8942      1.00000
    190     -10.8336      1.00000
    191     -10.7964      1.00000
    192     -10.7382      1.00000
    193     -10.3985      1.00000
    194     -10.3660      1.00000
    195     -10.3159      1.00000
    196     -10.3021      1.00000
    197     -10.2630      1.00000
    198     -10.2245      1.00000
    199     -10.1809      1.00000
    200     -10.1516      1.00000
    201     -10.0727      1.00000
    202     -10.0482      1.00000
    203     -10.0200      1.00000
    204     -10.0104      1.00000
    205      -9.4642      1.00000
    206      -9.2808      1.00000
    207      -9.1646      1.00000
    208      -9.1462      1.00000
    209      -9.1266      1.00000
    210      -9.1102      1.00000
    211      -9.0940      1.00000
    212      -9.0822      1.00000
    213      -9.0713      1.00000
    214      -9.0300      1.00000
    215      -9.0076      1.00000
    216      -8.9015      1.00000
    217      -8.8648      1.00000
    218      -8.7166      1.00000
    219      -8.6599      1.00000
    220      -8.6304      1.00000
    221      -8.5015      1.00000
    222      -8.4145      1.00000
    223      -8.3088      1.00000
    224      -8.2630      1.00000
    225      -8.2375      1.00000
    226      -8.2311      1.00000
    227      -8.2149      1.00000
    228      -8.2133      1.00000
    229      -8.1941      1.00000
    230      -8.1929      1.00000
    231      -8.1817      1.00000
    232      -8.1532      1.00000
    233      -8.1224      1.00000
    234      -8.1044      1.00000
    235      -8.0883      1.00000
    236      -8.0735      1.00000
    237      -8.0490      1.00000
    238      -8.0324      1.00000
    239      -8.0239      1.00000
    240      -8.0051      1.00000
    241      -7.9815      1.00000
    242      -7.9613      1.00000
    243      -7.9422      1.00000
    244      -7.9108      1.00000
    245      -7.8542      1.00000
    246      -7.8398      1.00000
    247      -7.8297      1.00000
    248      -7.7966      1.00000
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    250      -7.7621      1.00000
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    252      -7.7009      1.00000
    253      -7.6838      1.00000
    254      -7.6650      1.00000
    255      -7.6567      1.00000
    256      -7.6332      1.00000
    257      -7.5832      1.00000
    258      -7.3015      1.00000
    259      -7.1075      1.00000
    260      -7.0392      1.00000
    261      -7.0300      1.00000
    262      -7.0232      1.00000
    263      -7.0093      1.00000
    264      -7.0044      1.00000
    265      -6.9886      1.00000
    266      -6.9805      1.00000
    267      -6.9708      1.00000
    268      -6.9701      1.00000
    269      -6.9505      1.00000
    270      -6.8860      1.00000
    271      -6.8790      1.00000
    272      -6.8381      1.00000
    273      -6.8301      1.00000
    274      -6.8245      1.00000
    275      -6.8180      1.00000
    276      -6.8130      1.00000
    277      -6.8040      1.00000
    278      -6.7709      1.00000
    279      -6.7463      1.00000
    280      -6.6825      1.00000
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    282      -6.6634      1.00000
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    284      -6.6486      1.00000
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    286      -6.6136      1.00000
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    288      -6.5482      1.00000
    289      -6.5309      1.00000
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    291      -6.5018      1.00000
    292      -6.4917      1.00000
    293      -6.4902      1.00000
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    296      -6.4206      1.00000
    297      -6.4009      1.00000
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    300      -6.3469      1.00000
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    311      -5.9953      1.00000
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    315      -5.8032      1.00000
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    494      -3.0630      1.00000
    495      -3.0503      1.00000
    496      -3.0389      1.00000
    497      -3.0348      1.00000
    498      -3.0103      1.00000
    499      -3.0077      1.00000
    500      -2.9823      1.00000
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    705      10.9563      0.00000
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    708      11.0017      0.00000
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    720      11.2344      0.00000
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    727      11.4000      0.00000
    728      11.4040      0.00000
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    730      11.4356      0.00000
    731      11.4752      0.00000
    732      11.4844      0.00000
    733      11.4965      0.00000
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    736      11.5563      0.00000
    737      11.5721      0.00000
    738      11.5794      0.00000
    739      11.5966      0.00000
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    746      11.6919      0.00000
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    764      11.9402      0.00000
    765      11.9465      0.00000
    766      11.9738      0.00000
    767      11.9942      0.00000
    768      12.0081      0.00000
 Fermi energy:        -0.8656415832

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7898      1.00000
      2     -23.7639      1.00000
      3     -23.7514      1.00000
      4     -23.7493      1.00000
      5     -23.6392      1.00000
      6     -23.6256      1.00000
      7     -23.6134      1.00000
      8     -23.6096      1.00000
      9     -23.3728      1.00000
     10     -23.3420      1.00000
     11     -23.3362      1.00000
     12     -23.3165      1.00000
     13     -23.3042      1.00000
     14     -23.2853      1.00000
     15     -23.2701      1.00000
     16     -23.2520      1.00000
     17     -23.0704      1.00000
     18     -23.0451      1.00000
     19     -23.0323      1.00000
     20     -23.0207      1.00000
     21     -23.0174      1.00000
     22     -23.0118      1.00000
     23     -22.9982      1.00000
     24     -22.9940      1.00000
     25     -22.9925      1.00000
     26     -22.9773      1.00000
     27     -22.9604      1.00000
     28     -22.9546      1.00000
     29     -22.6256      1.00000
     30     -22.5912      1.00000
     31     -22.5753      1.00000
     32     -22.5535      1.00000
     33     -22.4563      1.00000
     34     -22.3871      1.00000
     35     -22.3710      1.00000
     36     -22.3567      1.00000
     37     -22.3494      1.00000
     38     -22.3284      1.00000
     39     -22.3160      1.00000
     40     -22.3103      1.00000
     41     -22.2990      1.00000
     42     -22.2980      1.00000
     43     -22.2769      1.00000
     44     -22.2670      1.00000
     45     -21.8549      1.00000
     46     -21.8528      1.00000
     47     -21.8324      1.00000
     48     -21.8267      1.00000
     49     -21.8252      1.00000
     50     -21.8237      1.00000
     51     -21.8223      1.00000
     52     -21.8193      1.00000
     53     -21.8139      1.00000
     54     -21.8123      1.00000
     55     -21.8101      1.00000
     56     -21.8096      1.00000
     57     -21.8029      1.00000
     58     -21.8009      1.00000
     59     -21.7989      1.00000
     60     -21.7963      1.00000
     61     -21.7955      1.00000
     62     -21.7908      1.00000
     63     -21.7812      1.00000
     64     -21.7792      1.00000
     65     -21.7368      1.00000
     66     -21.5459      1.00000
     67     -21.5044      1.00000
     68     -21.4893      1.00000
     69     -21.4857      1.00000
     70     -21.4671      1.00000
     71     -21.4146      1.00000
     72     -21.4033      1.00000
     73     -21.3927      1.00000
     74     -21.3734      1.00000
     75     -21.3722      1.00000
     76     -21.3604      1.00000
     77     -21.3564      1.00000
     78     -21.3537      1.00000
     79     -21.3469      1.00000
     80     -21.2592      1.00000
     81     -21.2201      1.00000
     82     -21.1525      1.00000
     83     -21.1356      1.00000
     84     -21.1170      1.00000
     85     -21.0935      1.00000
     86     -21.0822      1.00000
     87     -21.0717      1.00000
     88     -21.0553      1.00000
     89     -21.0516      1.00000
     90     -21.0372      1.00000
     91     -21.0164      1.00000
     92     -21.0079      1.00000
     93     -21.0011      1.00000
     94     -20.9941      1.00000
     95     -20.9864      1.00000
     96     -20.9829      1.00000
     97     -20.9805      1.00000
     98     -20.9673      1.00000
     99     -20.9594      1.00000
    100     -20.9514      1.00000
    101     -20.9492      1.00000
    102     -20.9418      1.00000
    103     -20.9368      1.00000
    104     -20.9327      1.00000
    105     -20.9292      1.00000
    106     -20.9222      1.00000
    107     -20.9131      1.00000
    108     -20.8980      1.00000
    109     -20.8904      1.00000
    110     -20.8858      1.00000
    111     -20.8817      1.00000
    112     -20.7499      1.00000
    113     -20.7416      1.00000
    114     -20.7359      1.00000
    115     -20.7278      1.00000
    116     -20.7217      1.00000
    117     -20.7187      1.00000
    118     -20.7161      1.00000
    119     -20.7115      1.00000
    120     -20.6801      1.00000
    121     -20.5763      1.00000
    122     -20.5588      1.00000
    123     -20.5531      1.00000
    124     -20.5519      1.00000
    125     -20.5504      1.00000
    126     -20.5470      1.00000
    127     -20.5408      1.00000
    128     -20.5363      1.00000
    129     -13.7341      1.00000
    130     -13.7177      1.00000
    131     -13.7104      1.00000
    132     -13.7071      1.00000
    133     -13.7035      1.00000
    134     -13.7007      1.00000
    135     -13.6973      1.00000
    136     -13.6966      1.00000
    137     -13.6891      1.00000
    138     -13.6846      1.00000
    139     -13.6796      1.00000
    140     -13.6793      1.00000
    141     -13.6778      1.00000
    142     -13.6764      1.00000
    143     -13.6740      1.00000
    144     -13.6700      1.00000
    145     -13.6666      1.00000
    146     -13.6660      1.00000
    147     -13.6613      1.00000
    148     -13.6582      1.00000
    149     -13.6579      1.00000
    150     -13.6564      1.00000
    151     -13.6541      1.00000
    152     -13.6504      1.00000
    153     -13.6488      1.00000
    154     -13.6475      1.00000
    155     -13.6410      1.00000
    156     -13.6383      1.00000
    157     -13.6338      1.00000
    158     -13.6327      1.00000
    159     -13.6316      1.00000
    160     -13.6298      1.00000
    161     -13.6285      1.00000
    162     -13.6280      1.00000
    163     -13.6272      1.00000
    164     -13.6187      1.00000
    165     -13.6163      1.00000
    166     -13.6062      1.00000
    167     -13.6028      1.00000
    168     -13.5965      1.00000
    169     -13.5899      1.00000
    170     -13.5834      1.00000
    171     -13.5804      1.00000
    172     -13.5793      1.00000
    173     -13.5720      1.00000
    174     -13.4805      1.00000
    175     -13.4575      1.00000
    176     -13.4105      1.00000
    177     -11.7962      1.00000
    178     -11.6811      1.00000
    179     -11.6134      1.00000
    180     -11.5761      1.00000
    181     -11.1957      1.00000
    182     -11.1894      1.00000
    183     -11.0664      1.00000
    184     -11.0632      1.00000
    185     -11.0199      1.00000
    186     -10.9425      1.00000
    187     -10.9359      1.00000
    188     -10.8960      1.00000
    189     -10.8903      1.00000
    190     -10.8282      1.00000
    191     -10.7911      1.00000
    192     -10.7304      1.00000
    193     -10.3895      1.00000
    194     -10.3591      1.00000
    195     -10.3126      1.00000
    196     -10.2941      1.00000
    197     -10.2605      1.00000
    198     -10.2221      1.00000
    199     -10.1777      1.00000
    200     -10.1453      1.00000
    201     -10.0642      1.00000
    202     -10.0423      1.00000
    203     -10.0126      1.00000
    204     -10.0077      1.00000
    205      -9.4601      1.00000
    206      -9.2728      1.00000
    207      -9.1457      1.00000
    208      -9.1376      1.00000
    209      -9.1185      1.00000
    210      -9.0898      1.00000
    211      -9.0817      1.00000
    212      -9.0790      1.00000
    213      -9.0691      1.00000
    214      -9.0198      1.00000
    215      -9.0027      1.00000
    216      -8.8886      1.00000
    217      -8.8494      1.00000
    218      -8.7029      1.00000
    219      -8.6517      1.00000
    220      -8.6240      1.00000
    221      -8.4794      1.00000
    222      -8.4065      1.00000
    223      -8.3064      1.00000
    224      -8.2605      1.00000
    225      -8.2317      1.00000
    226      -8.2217      1.00000
    227      -8.2137      1.00000
    228      -8.2014      1.00000
    229      -8.1927      1.00000
    230      -8.1824      1.00000
    231      -8.1790      1.00000
    232      -8.1506      1.00000
    233      -8.1037      1.00000
    234      -8.0913      1.00000
    235      -8.0808      1.00000
    236      -8.0677      1.00000
    237      -8.0402      1.00000
    238      -8.0165      1.00000
    239      -7.9975      1.00000
    240      -7.9635      1.00000
    241      -7.9539      1.00000
    242      -7.9500      1.00000
    243      -7.8923      1.00000
    244      -7.8384      1.00000
    245      -7.8332      1.00000
    246      -7.7948      1.00000
    247      -7.7856      1.00000
    248      -7.7698      1.00000
    249      -7.7566      1.00000
    250      -7.6970      1.00000
    251      -7.6824      1.00000
    252      -7.6636      1.00000
    253      -7.6544      1.00000
    254      -7.6348      1.00000
    255      -7.5941      1.00000
    256      -7.2087      1.00000
    257      -7.0405      1.00000
    258      -7.0322      1.00000
    259      -7.0227      1.00000
    260      -7.0112      1.00000
    261      -7.0016      1.00000
    262      -6.9920      1.00000
    263      -6.9864      1.00000
    264      -6.9721      1.00000
    265      -6.9696      1.00000
    266      -6.9511      1.00000
    267      -6.9286      1.00000
    268      -6.8818      1.00000
    269      -6.8583      1.00000
    270      -6.8367      1.00000
    271      -6.8246      1.00000
    272      -6.8212      1.00000
    273      -6.8131      1.00000
    274      -6.8013      1.00000
    275      -6.7681      1.00000
    276      -6.7354      1.00000
    277      -6.6926      1.00000
    278      -6.6721      1.00000
    279      -6.6585      1.00000
    280      -6.6508      1.00000
    281      -6.6495      1.00000
    282      -6.6352      1.00000
    283      -6.6179      1.00000
    284      -6.5975      1.00000
    285      -6.5921      1.00000
    286      -6.5340      1.00000
    287      -6.5268      1.00000
    288      -6.5098      1.00000
    289      -6.5016      1.00000
    290      -6.4948      1.00000
    291      -6.4741      1.00000
    292      -6.4627      1.00000
    293      -6.4462      1.00000
    294      -6.4141      1.00000
    295      -6.4090      1.00000
    296      -6.3946      1.00000
    297      -6.3586      1.00000
    298      -6.3442      1.00000
    299      -6.3306      1.00000
    300      -6.3277      1.00000
    301      -6.3173      1.00000
    302      -6.3013      1.00000
    303      -6.2278      1.00000
    304      -6.1981      1.00000
    305      -6.0975      1.00000
    306      -6.0901      1.00000
    307      -6.0897      1.00000
    308      -5.9998      1.00000
    309      -5.9933      1.00000
    310      -5.9794      1.00000
    311      -5.9659      1.00000
    312      -5.9465      1.00000
    313      -5.8056      1.00000
    314      -5.7638      1.00000
    315      -5.6813      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
-14.251  -0.001  -0.016 -13.504  -0.001  -0.015   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.274  -0.015  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.015 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.526  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.251  -0.001  -0.016 -13.504  -0.001  -0.015   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.274  -0.015  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.015 -12.792  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.806  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.526  -0.013  -0.003 -12.812   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.882   0.051  -0.154  -0.836  -0.054   0.139   0.018   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.051   2.756  -0.025  -0.054  -0.727   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.154  -0.025   2.625   0.139   0.021  -0.601   0.024   0.004  -0.009  -0.005  -0.010  -0.027   0.009
 -0.836  -0.054   0.139   0.793   0.057  -0.122  -0.028   0.001  -0.007  -0.002  -0.015   0.004   0.007
 -0.054  -0.727   0.021   0.057   0.701  -0.017   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.139   0.021  -0.601  -0.122  -0.017   0.583  -0.036   0.001   0.008   0.004   0.008   0.023  -0.007
  0.018  -0.052   0.024  -0.028   0.077  -0.036   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.009  -0.007   0.005   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.007   0.010  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.013
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.011
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.022
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.409   0.476   0.000   0.884
   19        0.408   0.475   0.000   0.884
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.884
   22        0.408   0.476   0.000   0.884
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.477   0.000   0.886
   27        0.410   0.478   0.000   0.887
   28        0.408   0.475   0.000   0.883
   29        0.408   0.476   0.000   0.884
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.044   0.000   1.714
   33        0.668   1.042   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.667   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.715
   38        0.669   1.044   0.000   1.713
   39        0.670   1.045   0.000   1.715
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.043   0.000   1.712
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.713
   47        0.669   1.043   0.000   1.712
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.670   1.043   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.045   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.045   0.000   1.716
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.713
   59        0.671   1.046   0.000   1.716
   60        0.671   1.044   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.715
   64        0.675   1.050   0.000   1.724
   65        0.673   1.046   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.723
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.715
   77        0.672   1.043   0.000   1.715
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.700   0.000   5.250
   87        1.551   3.699   0.000   5.250
   88        1.551   3.699   0.000   5.250
   89        1.551   3.699   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.740   0.000   5.292
   97        1.552   3.738   0.000   5.290
   98        1.551   3.734   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.284
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.734   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.287
  108        1.551   3.735   0.000   5.286
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.262
  113        1.556   3.647   0.000   5.203
  114        1.552   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.258
  116        1.551   3.705   0.000   5.256
  117        1.552   3.708   0.000   5.261
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.259
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.707   0.000   5.259
  124        1.552   3.705   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.754   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.634   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.554   3.691   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.690   0.000   5.243
  157        1.553   3.692   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.732   0.000   5.288
  163        1.554   3.731   0.000   5.286
  164        1.555   3.733   0.000   5.287
  165        1.555   3.734   0.000   5.289
  166        1.555   3.734   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.288
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.288
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.253
  178        1.557   3.640   0.000   5.197
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.253
  184        1.554   3.698   0.000   5.252
  185        1.554   3.701   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.700   0.000   5.253
  188        1.553   3.698   0.000   5.251
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.293
  194        1.553   3.738   0.000   5.291
  195        1.554   3.740   0.000   5.294
  196        1.553   3.740   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.742   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.553   3.743   0.000   5.296
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.740   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.690   5.980   7.123
--------------------------------------------------
tot        237.897 629.212   6.422 873.531



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.064
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180       -0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000  -0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000   0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.198   2.644   2.880

    FORLOC:  cpu time      0.0252: real time      0.0513
    FORHF :  cpu time    152.2710: real time    153.6555
    FORNL :  cpu time      0.6890: real time      0.6917
    STRESS:  cpu time      2.0285: real time      2.0368
    FORCOR:  cpu time      0.0310: real time      0.0312
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14297.93371-13303.03638-14469.67579   377.27257  -308.27280   959.22594
  Hartree  8855.20477  9796.29480  8749.90626   243.80559  -203.02582   752.83970
  E(xc)   -3237.56894 -3233.99265 -3237.01994    -1.08266     0.18747     0.07948
  Local  -10618.11708-12528.76899-10326.03883  -623.22679   512.99898 -1708.90939
  n-local  -222.31947  -279.24785  -247.66436    13.70982    -0.62899    -1.61271
  augment   747.40452   752.23151   751.01652    -2.14713     0.32579    -0.56048
  Kinetic 19503.37622 19513.33326 19523.09677    -1.54987    13.79379    -1.51957
  Fock    -3108.56544 -3102.96501 -3108.33110    -1.15130    -1.16405     0.35563
  -------------------------------------------------------------------------------------
  Total     -78.61266   -86.24483   -64.80399     5.63024    14.21438    -0.10140
  in kB     -41.55786   -45.59253   -34.25803     2.97638     7.51430    -0.05361
  external pressure =      -40.47 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
 -----------------------------------------------------------------------------------------------
   0.422E+01 -.227E+02 0.348E+02   -.448E+01 0.225E+02 -.343E+02   0.211E+00 0.163E+00 -.405E+00
   -.122E+01 -.137E+02 0.243E+02   0.907E+00 0.133E+02 -.239E+02   0.246E+00 0.318E+00 -.340E+00
   -.617E+01 0.134E+02 0.425E+02   0.603E+01 -.138E+02 -.419E+02   0.110E+00 0.307E+00 -.508E+00
   0.103E+01 -.118E+02 0.366E+02   -.130E+01 0.114E+02 -.360E+02   0.212E+00 0.302E+00 -.455E+00
   0.131E+01 -.122E+02 0.363E+02   -.158E+01 0.119E+02 -.357E+02   0.209E+00 0.248E+00 -.438E+00
   0.370E+01 -.722E+01 0.300E+02   -.398E+01 0.691E+01 -.294E+02   0.215E+00 0.241E+00 -.433E+00
   0.551E+01 -.556E+01 0.352E+02   -.583E+01 0.522E+01 -.346E+02   0.250E+00 0.267E+00 -.438E+00
   0.314E+01 -.926E+01 0.341E+02   -.345E+01 0.894E+01 -.336E+02   0.240E+00 0.253E+00 -.436E+00
   0.905E+00 0.584E+01 -.339E+02   -.683E+00 -.548E+01 0.332E+02   -.176E+00 -.285E+00 0.484E+00
   0.249E+00 0.103E+02 -.345E+02   -.280E-01 -.994E+01 0.339E+02   -.170E+00 -.240E+00 0.437E+00
   -.356E+01 0.152E+02 -.334E+02   0.379E+01 -.149E+02 0.328E+02   -.187E+00 -.265E+00 0.475E+00
   -.169E+01 0.972E+01 -.313E+02   0.198E+01 -.939E+01 0.308E+02   -.226E+00 -.259E+00 0.424E+00
   -.535E+01 0.332E+01 -.309E+02   0.567E+01 -.301E+01 0.304E+02   -.245E+00 -.242E+00 0.442E+00
   -.172E+02 0.207E+02 -.706E+02   0.172E+02 -.202E+02 0.696E+02   0.134E-02 -.388E+00 0.801E+00
   -.652E+00 0.122E+02 -.350E+02   0.967E+00 -.119E+02 0.344E+02   -.243E+00 -.265E+00 0.446E+00
   -.334E+01 0.687E+01 -.328E+02   0.361E+01 -.654E+01 0.323E+02   -.208E+00 -.257E+00 0.423E+00
   -.168E+02 -.381E+01 -.635E+01   0.157E+02 0.356E+01 0.550E+01   0.112E+01 0.292E+00 0.883E+00
   -.141E+02 -.748E+01 -.547E+01   0.132E+02 0.672E+01 0.465E+01   0.956E+00 0.850E+00 0.857E+00
   -.139E+02 -.690E+01 -.561E+01   0.131E+02 0.610E+01 0.486E+01   0.896E+00 0.885E+00 0.789E+00
   -.116E+02 -.774E+01 -.235E+01   0.112E+02 0.698E+01 0.185E+01   0.486E+00 0.849E+00 0.513E+00
   -.128E+02 -.693E+01 -.683E+01   0.119E+02 0.625E+01 0.595E+01   0.870E+00 0.761E+00 0.928E+00
   -.138E+02 -.659E+01 -.499E+01   0.129E+02 0.581E+01 0.415E+01   0.926E+00 0.858E+00 0.890E+00
   -.135E+02 -.695E+01 -.521E+01   0.126E+02 0.620E+01 0.448E+01   0.984E+00 0.842E+00 0.750E+00
   0.144E+02 0.768E+01 0.559E+01   -.135E+02 -.692E+01 -.473E+01   -.935E+00 -.842E+00 -.903E+00
   0.136E+02 0.577E+01 0.548E+01   -.127E+02 -.499E+01 -.472E+01   -.894E+00 -.875E+00 -.793E+00
   0.155E+02 0.604E+01 0.999E+01   -.147E+02 -.540E+01 -.930E+01   -.826E+00 -.708E+00 -.735E+00
   0.146E+02 0.101E+02 0.634E+01   -.138E+02 -.919E+01 -.542E+01   -.910E+00 -.101E+01 -.971E+00
   0.139E+02 0.719E+01 0.463E+01   -.130E+02 -.644E+01 -.389E+01   -.101E+01 -.841E+00 -.768E+00
   0.129E+02 0.140E+01 0.250E+01   -.120E+02 -.681E+00 -.166E+01   -.975E+00 -.793E+00 -.874E+00
   0.133E+02 0.752E+01 0.540E+01   -.124E+02 -.675E+01 -.471E+01   -.951E+00 -.856E+00 -.716E+00
   0.134E+02 0.902E+01 0.350E+01   -.124E+02 -.838E+01 -.270E+01   -.102E+01 -.718E+00 -.837E+00
   -.216E+02 -.142E+02 -.216E+02   0.236E+02 0.144E+02 0.210E+02   -.199E+01 -.244E+00 0.563E+00
   -.183E+02 -.180E+02 -.236E+02   0.204E+02 0.184E+02 0.228E+02   -.209E+01 -.356E+00 0.791E+00
   -.254E+02 -.115E+02 -.160E+02   0.274E+02 0.118E+02 0.154E+02   -.192E+01 -.260E+00 0.571E+00
   -.217E+02 -.661E+01 -.245E+02   0.238E+02 0.682E+01 0.239E+02   -.208E+01 -.194E+00 0.648E+00
   -.208E+02 -.121E+02 -.217E+02   0.228E+02 0.123E+02 0.210E+02   -.198E+01 -.225E+00 0.737E+00
   -.208E+02 -.147E+02 -.193E+02   0.229E+02 0.151E+02 0.188E+02   -.204E+01 -.394E+00 0.565E+00
   -.191E+02 -.134E+02 -.192E+02   0.211E+02 0.137E+02 0.185E+02   -.200E+01 -.290E+00 0.723E+00
   -.194E+02 -.109E+02 -.202E+02   0.215E+02 0.112E+02 0.196E+02   -.207E+01 -.323E+00 0.636E+00
   0.269E+02 0.817E+01 0.189E+02   -.295E+02 -.875E+01 -.185E+02   0.252E+01 0.573E+00 -.428E+00
   0.222E+02 0.130E+02 0.212E+02   -.243E+02 -.132E+02 -.204E+02   0.200E+01 0.220E+00 -.842E+00
   0.212E+02 0.145E+02 0.218E+02   -.232E+02 -.148E+02 -.211E+02   0.200E+01 0.274E+00 -.679E+00
   0.206E+02 0.143E+02 0.199E+02   -.227E+02 -.145E+02 -.194E+02   0.199E+01 0.226E+00 -.526E+00
   -.313E+00 0.107E+02 0.250E+02   -.266E+01 -.114E+02 -.239E+02   0.292E+01 0.742E+00 -.116E+01
   0.211E+02 0.121E+02 0.197E+02   -.231E+02 -.123E+02 -.192E+02   0.188E+01 0.270E+00 -.603E+00
   0.208E+02 0.118E+02 0.213E+02   -.228E+02 -.120E+02 -.207E+02   0.200E+01 0.264E+00 -.686E+00
   0.211E+02 0.133E+02 0.199E+02   -.231E+02 -.135E+02 -.193E+02   0.199E+01 0.268E+00 -.655E+00
   -.850E+01 0.460E+01 -.271E+02   0.110E+02 -.471E+01 0.245E+02   -.244E+01 0.109E+00 0.258E+01
   0.709E+01 0.199E+01 -.402E+02   -.392E+01 -.255E+01 0.376E+02   -.314E+01 0.552E+00 0.258E+01
   -.107E+02 0.135E+02 -.286E+02   0.130E+02 -.132E+02 0.258E+02   -.227E+01 -.327E+00 0.272E+01
   -.994E+01 0.998E+01 -.306E+02   0.122E+02 -.975E+01 0.276E+02   -.225E+01 -.225E+00 0.299E+01
   -.937E+01 0.830E+01 -.296E+02   0.116E+02 -.810E+01 0.268E+02   -.222E+01 -.194E+00 0.276E+01
   -.141E+02 0.863E+01 -.339E+02   0.159E+02 -.849E+01 0.305E+02   -.177E+01 -.142E+00 0.337E+01
   -.713E+01 0.112E+02 -.291E+02   0.950E+01 -.109E+02 0.262E+02   -.231E+01 -.264E+00 0.283E+01
   -.879E+01 0.110E+02 -.282E+02   0.110E+02 -.106E+02 0.255E+02   -.222E+01 -.384E+00 0.273E+01
   0.122E+02 -.143E+02 0.305E+02   -.146E+02 0.140E+02 -.277E+02   0.232E+01 0.283E+00 -.283E+01
   0.102E+02 -.100E+02 0.266E+02   -.125E+02 0.984E+01 -.239E+02   0.226E+01 0.213E+00 -.268E+01
   0.980E+01 -.441E+01 0.301E+02   -.122E+02 0.392E+01 -.272E+02   0.233E+01 0.483E+00 -.294E+01
   0.930E+01 -.101E+02 0.312E+02   -.116E+02 0.984E+01 -.285E+02   0.228E+01 0.315E+00 -.267E+01
   0.380E+01 -.183E+02 0.292E+02   -.610E+01 0.178E+02 -.265E+02   0.226E+01 0.523E+00 -.268E+01
   0.873E+01 -.902E+01 0.279E+02   -.111E+02 0.877E+01 -.251E+02   0.230E+01 0.245E+00 -.280E+01
   0.932E+01 -.731E+01 0.300E+02   -.115E+02 0.704E+01 -.272E+02   0.215E+01 0.268E+00 -.279E+01
   0.910E+01 -.102E+02 0.306E+02   -.113E+02 0.990E+01 -.276E+02   0.219E+01 0.309E+00 -.292E+01
   0.348E+01 -.257E+02 0.582E+01   -.651E+01 0.240E+02 -.369E+01   0.295E+01 0.170E+01 -.207E+01
   -.246E+01 -.128E+02 -.166E+02   -.109E+01 0.109E+02 0.190E+02   0.348E+01 0.185E+01 -.230E+01
   -.153E+01 -.182E+02 -.139E+02   -.189E+01 0.161E+02 0.159E+02   0.336E+01 0.207E+01 -.195E+01
   -.180E+01 -.210E+02 -.131E+02   -.182E+01 0.188E+02 0.152E+02   0.357E+01 0.225E+01 -.204E+01
   -.924E+00 -.212E+02 -.128E+02   -.244E+01 0.191E+02 0.148E+02   0.331E+01 0.213E+01 -.196E+01
   0.618E+00 -.185E+02 -.147E+02   -.400E+01 0.163E+02 0.168E+02   0.330E+01 0.214E+01 -.203E+01
   -.456E+00 -.178E+02 -.130E+02   -.304E+01 0.157E+02 0.151E+02   0.344E+01 0.210E+01 -.202E+01
   -.109E+00 -.212E+02 -.131E+02   -.332E+01 0.190E+02 0.152E+02   0.337E+01 0.213E+01 -.200E+01
   0.226E+01 0.185E+02 0.145E+02   0.121E+01 -.164E+02 -.164E+02   -.340E+01 -.208E+01 0.195E+01
   0.228E+00 0.185E+02 0.121E+02   0.318E+01 -.163E+02 -.141E+02   -.335E+01 -.220E+01 0.198E+01
   0.144E+02 0.327E+02 0.232E+02   -.112E+02 -.303E+02 -.251E+02   -.312E+01 -.235E+01 0.186E+01
   0.857E+00 0.193E+02 0.131E+02   0.260E+01 -.174E+02 -.152E+02   -.339E+01 -.188E+01 0.201E+01
   -.130E+00 0.174E+02 0.149E+02   0.359E+01 -.153E+02 -.169E+02   -.339E+01 -.207E+01 0.201E+01
   0.784E+00 0.188E+02 0.935E+01   0.273E+01 -.167E+02 -.114E+02   -.345E+01 -.211E+01 0.204E+01
   -.233E+01 0.241E+02 0.170E+02   0.555E+01 -.218E+02 -.188E+02   -.317E+01 -.233E+01 0.178E+01
   0.822E+00 0.200E+02 0.145E+02   0.256E+01 -.177E+02 -.164E+02   -.334E+01 -.227E+01 0.193E+01
   0.697E+02 0.668E+02 -.184E+02   -.827E+02 -.795E+02 0.255E+02   0.105E+02 0.104E+02 -.580E+01
   0.666E+02 0.675E+02 -.187E+02   -.794E+02 -.802E+02 0.250E+02   0.104E+02 0.103E+02 -.512E+01
   0.658E+02 0.695E+02 -.157E+02   -.786E+02 -.821E+02 0.221E+02   0.104E+02 0.102E+02 -.521E+01
   0.656E+02 0.690E+02 -.186E+02   -.785E+02 -.817E+02 0.250E+02   0.104E+02 0.103E+02 -.524E+01
   -.266E+02 0.924E+02 -.347E+02   0.105E+02 -.105E+03 0.424E+02   0.132E+02 0.105E+02 -.621E+01
   0.631E+02 0.670E+02 -.189E+02   -.757E+02 -.798E+02 0.254E+02   0.102E+02 0.104E+02 -.531E+01
   0.654E+02 0.655E+02 -.179E+02   -.783E+02 -.781E+02 0.244E+02   0.105E+02 0.103E+02 -.527E+01
   0.652E+02 0.683E+02 -.196E+02   -.781E+02 -.808E+02 0.261E+02   0.105E+02 0.102E+02 -.524E+01
   -.667E+02 -.685E+02 0.151E+02   0.796E+02 0.812E+02 -.214E+02   -.105E+02 -.103E+02 0.515E+01
   -.643E+02 -.772E+02 0.141E+02   0.773E+02 0.894E+02 -.205E+02   -.106E+02 -.993E+01 0.528E+01
   -.698E+02 -.662E+02 0.186E+02   0.828E+02 0.785E+02 -.249E+02   -.105E+02 -.100E+02 0.511E+01
   -.693E+02 -.554E+02 0.875E+01   0.822E+02 0.679E+02 -.148E+02   -.104E+02 -.102E+02 0.490E+01
   -.649E+02 -.654E+02 0.170E+02   0.777E+02 0.779E+02 -.233E+02   -.104E+02 -.102E+02 0.520E+01
   -.648E+02 -.733E+02 0.212E+02   0.776E+02 0.865E+02 -.278E+02   -.103E+02 -.108E+02 0.536E+01
   -.622E+02 -.714E+02 0.238E+02   0.749E+02 0.843E+02 -.306E+02   -.103E+02 -.105E+02 0.554E+01
   -.633E+02 -.644E+02 0.198E+02   0.762E+02 0.769E+02 -.266E+02   -.104E+02 -.102E+02 0.551E+01
   -.293E+02 -.595E+02 -.840E+02   0.360E+02 0.674E+02 0.100E+03   -.539E+01 -.637E+01 -.131E+02
   -.120E+02 -.521E+02 -.110E+03   0.160E+02 0.607E+02 0.128E+03   -.325E+01 -.703E+01 -.143E+02
   -.361E+02 -.448E+02 -.901E+02   0.434E+02 0.525E+02 0.106E+03   -.598E+01 -.626E+01 -.127E+02
   -.334E+02 -.496E+02 -.898E+02   0.406E+02 0.572E+02 0.105E+03   -.582E+01 -.623E+01 -.126E+02
   -.323E+02 -.519E+02 -.918E+02   0.393E+02 0.597E+02 0.108E+03   -.569E+01 -.630E+01 -.128E+02
   -.347E+02 -.458E+02 -.939E+02   0.422E+02 0.532E+02 0.110E+03   -.610E+01 -.594E+01 -.127E+02
   -.291E+02 -.457E+02 -.903E+02   0.361E+02 0.535E+02 0.106E+03   -.567E+01 -.626E+01 -.127E+02
   -.333E+02 -.483E+02 -.881E+02   0.407E+02 0.558E+02 0.103E+03   -.607E+01 -.607E+01 -.124E+02
   0.364E+02 0.452E+02 0.929E+02   -.437E+02 -.528E+02 -.108E+03   0.589E+01 0.620E+01 0.127E+02
   0.322E+02 0.478E+02 0.875E+02   -.391E+02 -.556E+02 -.103E+03   0.561E+01 0.630E+01 0.128E+02
   0.396E+02 0.624E+02 0.921E+02   -.469E+02 -.704E+02 -.107E+03   0.591E+01 0.651E+01 0.122E+02
   0.357E+02 0.480E+02 0.915E+02   -.434E+02 -.556E+02 -.107E+03   0.625E+01 0.614E+01 0.127E+02
   0.281E+02 0.409E+02 0.929E+02   -.351E+02 -.486E+02 -.108E+03   0.575E+01 0.622E+01 0.124E+02
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 -----------------------------------------------------------------------------------------------
   0.206E+01 -.213E+01 0.330E+01   -.870E-12 0.167E-12 0.639E-13   -.170E+01 0.190E+01 -.273E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59796      2.63982      4.99015         0.007988      0.000434     -0.002278
      1.59324     -1.04876     11.89616        -0.000349     -0.001440     -0.000888
      1.79940     10.15053      5.01081         0.002408     -0.001747      0.006920
     -0.18927      6.47068     11.88555         0.002137      0.000118     -0.002766
     10.91323      2.61433      5.00769         0.000095      0.001589      0.001908
      8.92641     -1.03921     11.88249        -0.001090      0.002087     -0.002200
      9.10248     10.11745      5.01748        -0.001290      0.003913     -0.000064
      7.11983      6.48049     11.86542        -0.000095      0.002663     -0.000139
     -0.05204      1.26560      1.86108        -0.000770     -0.000937      0.003037
     -2.02207     -2.40666      8.75844         0.000482      0.000393      0.000087
     -1.86085      8.76596      1.86659        -0.002091     -0.003052     -0.004668
     -3.82749      5.12493      8.75024         0.001808     -0.003688     -0.000832
      7.28065      1.24449      1.88892        -0.000897      0.002452      0.000927
      5.31211     -2.36649      8.72423         0.003810     -0.002700     -0.001370
      5.48220      8.77490      1.86632        -0.000235      0.002743      0.000261
      3.48465      5.11902      8.75546         0.001175      0.000604     -0.000373
      1.86000     -5.26886     12.34211         0.007234     -0.007232     -0.001192
      2.04202      5.94910      5.45318        -0.001855      0.004349      0.003100
      0.05658      2.29577     12.32514         0.012879     -0.008126      0.001474
     11.18809     -1.58614      5.45180         0.005559      0.003765      0.006813
      9.17910     -5.23895     12.33033        -0.008510      0.001401      0.006998
      9.36978      5.94428      5.45188        -0.000627     -0.000958      0.007249
      7.37928      2.27783     12.33328         0.003709      0.003611     -0.002683
     -0.30304      5.45444      1.42278        -0.004358      0.002334     -0.002554
     -2.27831      1.81549      8.31039         0.001007     -0.002883     -0.004292
     -2.12354     12.95863      1.40551         0.005640      0.004241     -0.019121
     -4.10140      9.29630      8.31174        -0.006097     -0.004221     -0.008570
      7.01785      5.44750      1.43404        -0.008055     -0.003058     -0.001663
      5.04280      1.78565      8.30996        -0.004599      0.004639     -0.001989
      5.22481     12.95931      1.42096         0.007390      0.002087     -0.002773
      3.22522      9.34212      8.30497        -0.008319     -0.004814     -0.004994
      3.83034      5.38903      1.16330        -0.000960     -0.005579     -0.004359
      1.84883      1.73768      8.05062         0.005345     -0.005291     -0.002330
      2.03286     12.89002      1.14246        -0.006961      0.006983     -0.008942
      0.02944      9.28702      8.04474         0.002055      0.004149      0.000754
     11.15716      5.38566      1.16774         0.001166      0.000767     -0.001642
      9.19547      1.74060      8.06827        -0.005119      0.004787      0.005358
      9.34915     12.90976      1.15417        -0.003846     -0.003259     -0.001959
      7.36401      9.23823      8.06158        -0.006356      0.000758      0.000529
     -0.29092     -1.50362      5.71019         0.008386      0.000696     -0.002112
     -2.28165     -5.16813     12.57082         0.007215     -0.003407     -0.001576
     -2.09172      6.01476      5.70954         0.003359      0.002314      0.001145
     -4.08416      2.33598     12.58430        -0.012586     -0.000443     -0.001023
      7.11057     -1.50711      5.72904         0.007448      0.001244     -0.000196
      5.04518     -5.17872     12.59696         0.001830     -0.008599     -0.003084
      5.22793      5.99939      5.71908         0.001398      0.006658      0.004634
      3.24555      2.34989     12.58456        -0.023959      0.000948     -0.002287
      3.77051      2.41186      1.04491        -0.005576     -0.001675      0.005506
      1.76958     -1.27083      8.00912        -0.011852      0.000536      0.004712
      1.97365      9.92156      1.05573        -0.003128     -0.002603     -0.000839
     -0.00832      6.29530      7.93974        -0.005435      0.008568      0.002998
     11.10684      2.40162      1.06647        -0.012704      0.002229      0.000916
      9.18905     -1.24246      7.96447        -0.021094      0.001315      0.003712
      9.30014      9.92452      1.05927         0.017024     -0.003294     -0.005345
      7.31871      6.26031      7.94434        -0.000523     -0.004600      0.005917
     -0.23576      1.48058      5.81980         0.008635     -0.008232     -0.001567
     -2.22410     -2.18688     12.68748         0.004778      0.001513     -0.004814
     -2.05269      8.99734      5.81565         0.009918     -0.007784      0.000601
     -4.02972      5.31141     12.68255         0.001371      0.003049     -0.003263
      7.10222      1.46587      5.83239         0.004337      0.002888      0.003445
      5.09634     -2.19458     12.70110        -0.000889     -0.006131     -0.003044
      5.27605      8.98557      5.82360        -0.003678     -0.001573      0.002794
      3.29383      5.33202     12.68149         0.006847      0.000255     -0.011499
      3.64008     -0.21062      2.67337        -0.010592      0.000406      0.020023
      1.61410     -3.86996      9.63928        -0.001521     -0.007179      0.001627
      1.83899      7.31376      2.72376         0.001547      0.004928      0.010878
     -0.13423      3.67849      9.60367         0.002642      0.002727     -0.002503
     10.96166     -0.21083      2.72557         0.005265      0.008758     -0.005544
      8.99104     -3.85819      9.61572        -0.016023     -0.002695     -0.008144
      9.16306      7.31257      2.72655         0.004490      0.007318      0.005099
      7.18211      3.64801      9.61496         0.001045      0.002266      0.000416
     -0.09884      4.08974      4.15042         0.003114      0.001483      0.000328
     -2.08260      0.42555     11.02565        -0.002703      0.002806      0.004955
     -1.96533     11.59563      4.11816         0.034925      0.013500     -0.008939
     -3.88952      7.92588     11.02881         0.006532     -0.004309     -0.002987
      7.22457      4.07933      4.16010         0.006022      0.004013     -0.002346
      5.23774      0.41641     11.03620         0.000999     -0.008788     -0.006167
      5.46127     11.58944      4.14666        -0.007757      0.003899      0.004823
      3.43454      7.94507     11.02254        -0.011552     -0.002679     -0.007137
     -1.80529     -1.94595      5.85504        -0.014107      0.004375      0.000316
     -3.80182     -5.61303     12.70311        -0.005050      0.000611      0.000206
     -3.61384      5.57424      5.83860         0.000112      0.000060     -0.001406
     -5.60590      1.89671     12.71814        -0.001074     -0.005172      0.001469
      5.60575     -1.96677      5.91747         0.005071     -0.000550      0.000891
      3.52731     -5.63454     12.73146         0.001337      0.005095      0.001798
      3.70455      5.56220      5.84737         0.005827      0.002554     -0.004234
      1.72107      1.91665     12.71566         0.027100      0.004061      0.002806
      5.35304      5.82861      1.03951         0.010187     -0.007050      0.000893
      3.37614      2.15804      7.91995        -0.003536     -0.004884      0.001337
      3.55754     13.32065      1.02560         0.005994     -0.005268      0.004733
      1.55524      9.72187      7.92643        -0.005392     -0.004182     -0.004499
     12.67942      5.82711      1.03737         0.001733     -0.003593     -0.001227
     10.70898      2.20573      7.92725         0.006918     -0.004262     -0.000681
     10.86918     13.35364      1.01094         0.006441     -0.004616      0.005390
      8.88625      9.67001      7.91879         0.000283     -0.000304     -0.000641
      3.87765      1.35077      2.25740         0.001980      0.003385     -0.001767
      1.79595     -2.28688      9.26429        -0.001643      0.001608      0.003525
      2.10268      8.86883      2.27870        -0.000996     -0.002623     -0.005669
      0.12183      5.23815      9.16239         0.004730     -0.003550      0.002132
     11.22203      1.34945      2.29292        -0.001298      0.000708     -0.003105
      9.29313     -2.30539      9.18198        -0.000948      0.004970     -0.000023
      9.41784      8.87059      2.28337        -0.003914     -0.006120      0.007779
      7.44951      5.20081      9.16195         0.001160      0.003554     -0.003496
     -0.36085      2.53398      4.59688         0.001934      0.001975     -0.001523
     -2.33754     -1.13352     11.46276        -0.003053     -0.003834      0.001737
     -2.20293     10.04491      4.58730        -0.003744     -0.016068      0.002858
     -4.16441      6.37142     11.46689        -0.000095     -0.002472      0.005170
      6.97423      2.52482      4.61351        -0.003728     -0.006007      0.000515
      4.97249     -1.13885     11.47981        -0.001281     -0.002335      0.001314
      5.17789     10.03750      4.59514         0.003127      0.000814     -0.000783
      3.17230      6.38380     11.45428        -0.000806     -0.002073     -0.000452
      5.02621      2.31802      0.09360         0.000724     -0.000513     -0.000018
      3.08910     -1.44075      7.15274        -0.003817     -0.003505      0.001269
      3.22004      9.85533      0.08552        -0.000191     -0.002612      0.002730
      1.23737      6.21780      6.96923         0.003686      0.002289     -0.002099
     12.35659      2.31603      0.10068         0.002288     -0.002910     -0.008256
     10.42980     -1.32763      6.99154         0.002826      0.004256      0.002142
     10.55018      9.83868      0.09561        -0.010504      0.000640      0.004990
      8.56282      6.19538      6.97077        -0.005195      0.000832      0.000949
     -1.48140      1.55722      6.78856         0.002779     -0.002609      0.003437
     -3.46884     -2.10455     13.65997         0.004031     -0.001378     -0.008039
     -3.29443      9.06064      6.79115        -0.008953      0.005789      0.002047
     -5.27037      5.39118     13.65848        -0.001551      0.003332      0.005493
      5.84668      1.52511      6.79150         0.003060      0.001609      0.000429
      3.85399     -2.11476     13.67526        -0.004971      0.004212      0.002899
      4.01813      9.07495      6.77881         0.005319      0.006053     -0.010237
      2.04759      5.40911     13.65108         0.001169      0.002034      0.011360
      4.84929     -1.08345      2.04644         0.012354     -0.009697     -0.010575
      2.83911     -4.70932      8.97554        -0.008116     -0.000329     -0.000275
      3.04806      6.42720      2.09969        -0.004334     -0.000333     -0.004913
      1.07931      2.79359      8.98149         0.002873     -0.003864     -0.007069
     12.17514     -1.08861      2.09737        -0.001342      0.000965     -0.001404
     10.19674     -4.76248      9.01122         0.005869     -0.003108     -0.004311
     10.37520      6.42890      2.10178        -0.004220      0.000757      0.001645
      8.40110      2.75813      9.01637        -0.006371      0.009744      0.000517
     -1.30950      4.97811      4.76951         0.002612      0.000922     -0.004928
     -3.30349      1.29401     11.65145         0.001949      0.000930     -0.000543
      0.44725     -2.54068      4.73876        -0.018390      0.001922     -0.002654
     -5.09614      8.82495     11.64208        -0.003531      0.005413      0.004721
      6.00811      4.95951      4.78107         0.002693      0.000761     -0.002465
      4.02588      1.30536     11.65257        -0.003684      0.001749      0.002050
      4.27361     12.49833      4.77169         0.005873      0.001145     -0.000925
      2.22561      8.82309     11.65625        -0.002764      0.003952      0.002863
      3.79223     -0.22961      4.26415        -0.010648     -0.002761     -0.013673
      1.73174     -3.94953     11.22375        -0.003306      0.000563     -0.004649
      1.93505      7.26482      4.31541        -0.003080     -0.001122     -0.004556
     -0.04474      3.62050     11.19538         0.005139     -0.002854      0.001510
     11.05379     -0.26951      4.31714         0.001126     -0.000138      0.001171
      9.05963     -3.91165     11.20831         0.001506     -0.003697      0.005377
      9.25872      7.26402      4.31869        -0.001735      0.000052     -0.005038
      7.25984      3.60406     11.20755        -0.000054     -0.008922      0.004427
     -0.18813      4.13570      2.55794         0.001062      0.000837      0.009949
     -2.16837      0.48845      9.43472         0.001478      0.002471     -0.006917
     -2.05032     11.62723      2.52756         0.003744      0.003684      0.023919
     -3.97663      7.97126      9.43637        -0.003307      0.003037      0.003200
      7.12464      4.12725      2.56849         0.000706      0.003789     -0.001067
      5.15388      0.46880      9.44469        -0.002625      0.005535     -0.002956
      5.35995     11.63987      2.55464         0.007343      0.002104      0.001635
      3.33948      8.01560      9.43196         0.004404     -0.003075      0.010399
      3.67940      3.87824      1.72500        -0.000076      0.013849     -0.006853
      1.67848      0.22930      8.61471        -0.004484     -0.002149     -0.007211
      1.86929     11.39117      1.73082         0.007554      0.004396     -0.005483
     -0.11703      7.77129      8.60156        -0.005898     -0.013053     -0.007416
     11.01193      3.87539      1.73374         0.000098     -0.006378     -0.002688
      9.08935      0.22812      8.63533        -0.001750     -0.001681     -0.003086
      9.20447     11.39991      1.72000        -0.004059      0.008904     -0.000278
      7.21417      7.72713      8.62362        -0.000093      0.007110     -0.003192
     -0.13661      0.00758      5.15234         0.002840      0.002642      0.005093
     -2.13469     -3.65643     12.01016         0.000710      0.002682      0.003923
     -1.94087      7.52592      5.14698        -0.002201     -0.005363      0.004181
     -3.93916      3.84175     12.00947        -0.002621      0.012254      0.005434
      7.23050      0.00176      5.15361        -0.002355      0.000759      0.008277
      5.18602     -3.66813     12.03464        -0.002372      0.008916     -0.002403
      5.37514      7.51115      5.15997         0.000680     -0.006750      0.000330
      3.39699      3.85863     12.01586         0.003847      0.001497      0.004289
      1.30920      4.54917      4.72780        -0.015068      0.000477     -0.005377
     -0.67930      0.89588     11.60405         0.000032      0.004865      0.002390
     -0.55733     12.07232      4.68558        -0.016418     -0.015531      0.003523
     -2.47971      8.37082     11.61448        -0.008620      0.004984     -0.003077
      8.63393      4.54671      4.72648        -0.003007      0.000229     -0.002096
      6.64544      0.87682     11.61238        -0.000923      0.005288      0.004089
      6.87297     12.04040      4.72252         0.006567     -0.003982      0.003104
      4.84263      8.40043     11.60172         0.009708      0.006216      0.002464
      2.22378     -0.68782      2.13851         0.003584     -0.001623      0.002218
      0.21473     -4.34688      9.05895         0.005558     -0.001857      0.004050
      0.43003      6.85347      2.15022        -0.001412     -0.005226     -0.002945
     -1.54113      3.21476      9.02993        -0.002282     -0.003048      0.000823
      9.55507     -0.67319      2.14594        -0.000933     -0.007435      0.001680
      7.58386     -4.30163      9.02206         0.018193      0.006912      0.004218
      7.75368      6.84655      2.15877        -0.003869     -0.003335     -0.003203
      5.77817      3.18670      9.03017         0.007461      0.000206      0.003411
      1.16663      1.77280      6.57787         0.001487     -0.002201      0.001595
     -0.82345     -1.89158     13.44924        -0.004517     -0.002542      0.004775
     -0.65286      9.31374      6.56938         0.002083      0.000308      0.005795
     -2.61951      5.59748     13.42865        -0.004819     -0.001299     -0.009903
      8.49488      1.76866      6.60476         0.000964      0.001824      0.001417
      6.49925     -1.89685     13.45667        -0.000096      0.003464      0.001249
      6.66921      9.27590      6.59616        -0.001318      0.001755      0.006381
      4.68924      5.63588     13.44449         0.003355      0.001241      0.002506
      2.37224      2.11852      0.28347         0.000043     -0.002115      0.000008
      0.41583     -1.55298      7.16831         0.001323     -0.002109     -0.010078
      0.57416      9.62146      0.29608         0.006943     -0.003552      0.000588
     -1.40641      5.98544      7.18031         0.009501     -0.000962     -0.001206
      9.70791      2.10249      0.30598         0.005808      0.000478      0.010898
      7.80482     -1.52903      7.19053        -0.001253      0.000021      0.004679
      7.90106      9.62772      0.29734        -0.007684     -0.000281     -0.003574
      5.91622      5.96417      7.18813         0.004871     -0.000792     -0.004581
      3.84940     -1.55970      5.48925        -0.009242      0.003016      0.001454
 -----------------------------------------------------------------------------------
    total drift:                                0.008449      0.044998      0.083264


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84763646 eV

  energy  without entropy=    -2156.84763646  energy(sigma->0) =    -2156.84763646

 d Force = 0.3797065E-04[-0.157E-04, 0.916E-04]  d Energy = 0.4298693E-04-0.502E-05
 d Force =-0.3007308E+00[-0.301E+00,-0.301E+00]  d Ewald  =-0.3007317E+00 0.914E-06


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


    POTLOK:  cpu time      1.5790: real time      1.5842


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




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


    WAVPRE:  cpu time      0.0198: real time      0.0294
    FEWALD:  cpu time      0.0109: real time      0.0110
    ORTHCH:  cpu time      0.6679: real time      0.6708
    POTLOK:  cpu time      1.5808: real time      1.5862
    EDDIAG:  cpu time     81.6334: real time     82.0123
    CHARGE:  cpu time      0.2209: real time      0.2220
 writing wavefunctions
     LOOP+:  cpu time   1927.0547: real time   1946.5413


--------------------------------------- Ionic step       28  -------------------------------------------




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


    POTLOK:  cpu time      2.0649: real time      2.0750
    SETDIJ:  cpu time      1.8041: real time      1.8277
    TRIAL :  cpu time     83.5296: real time     83.9582
    CORREC:  cpu time     84.1285: real time     84.5417
    CHARGE:  cpu time      0.2223: real time      0.2233
    --------------------------------------------
      LOOP:  cpu time    171.7639: real time    172.6406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2131687E-01  (-0.1776665E-01)
 number of electron    1124.9999994 magnetization       3.0000001
 augmentation part      144.4779928 magnetization       2.2104469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.74113675
  -Hartree energ DENC   =    -27401.95679892
  -exchange      EXHF   =      4799.23406910
  -V(xc)+E(xc)   XCENC  =      1949.73888172
  PAW double counting   =    317037.22928439  -316206.67754615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11006.03696228
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.82631873 eV

  energy without entropy =    -2156.82631873  energy(sigma->0) =    -2156.82631873
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0566
    SETDIJ:  cpu time      1.5203: real time      1.5257
    TRIAL :  cpu time     83.5151: real time     83.9358
    CORREC:  cpu time     83.9086: real time     84.2940
    CHARGE:  cpu time      0.2239: real time      0.2249
    --------------------------------------------
      LOOP:  cpu time    169.2253: real time    170.0501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1776667E-01  (-0.3186517E-02)
 number of electron    1124.9999994 magnetization       3.0000001
 augmentation part      144.4779425 magnetization       2.2103287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.74113675
  -Hartree energ DENC   =    -27402.76651157
  -exchange      EXHF   =      4799.23380403
  -V(xc)+E(xc)   XCENC  =      1949.74014314
  PAW double counting   =    317046.30180274  -316215.74692013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.24915701
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84408540 eV

  energy without entropy =    -2156.84408540  energy(sigma->0) =    -2156.84408540
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0568
    SETDIJ:  cpu time      1.5225: real time      1.5279
    TRIAL :  cpu time     83.5837: real time     84.0094
    CORREC:  cpu time     83.9073: real time     84.3210
    CHARGE:  cpu time      0.2222: real time      0.2238
    --------------------------------------------
      LOOP:  cpu time    169.3031: real time    170.1528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3186517E-02  (-0.4792855E-03)
 number of electron    1124.9999994 magnetization       3.0000001
 augmentation part      144.4780070 magnetization       2.2102701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.74113675
  -Hartree energ DENC   =    -27402.56342746
  -exchange      EXHF   =      4799.23069124
  -V(xc)+E(xc)   XCENC  =      1949.73732040
  PAW double counting   =    317055.18204507  -316224.62649966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.45015492
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84727191 eV

  energy without entropy =    -2156.84727191  energy(sigma->0) =    -2156.84727191
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0576
    SETDIJ:  cpu time      1.5189: real time      1.5256
    TRIAL :  cpu time     83.7044: real time     84.1613
    CORREC:  cpu time     83.7632: real time     84.1774
    CHARGE:  cpu time      0.2218: real time      0.2227
    --------------------------------------------
      LOOP:  cpu time    169.2666: real time    170.1680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4792851E-03  (-0.9773586E-04)
 number of electron    1124.9999994 magnetization       3.0000001
 augmentation part      144.4781177 magnetization       2.2102963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.74113675
  -Hartree energ DENC   =    -27402.54921454
  -exchange      EXHF   =      4799.23499662
  -V(xc)+E(xc)   XCENC  =      1949.73886023
  PAW double counting   =    317057.69196892  -316227.13341858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.47369725
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84775120 eV

  energy without entropy =    -2156.84775120  energy(sigma->0) =    -2156.84775120
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0567
    SETDIJ:  cpu time      1.5219: real time      1.5271
    TRIAL :  cpu time     83.6465: real time     84.0595
    CORREC:  cpu time     83.9078: real time     84.3236
    CHARGE:  cpu time      0.2250: real time      0.2260
    --------------------------------------------
      LOOP:  cpu time    169.3586: real time    170.2062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9773599E-04  (-0.2511171E-04)
 number of electron    1124.9999994 magnetization       3.0000001
 augmentation part      144.4780970 magnetization       2.2103051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.74113675
  -Hartree energ DENC   =    -27402.57155147
  -exchange      EXHF   =      4799.23726293
  -V(xc)+E(xc)   XCENC  =      1949.73985825
  PAW double counting   =    317057.90736673  -316227.34943204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.45410675
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84784894 eV

  energy without entropy =    -2156.84784894  energy(sigma->0) =    -2156.84784894
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0575
    SETDIJ:  cpu time      1.5198: real time      1.5251
    TRIAL :  cpu time     83.5555: real time     83.9718
    CORREC:  cpu time     83.7633: real time     84.1792
    CHARGE:  cpu time      0.2224: real time      0.2233
    --------------------------------------------
      LOOP:  cpu time    169.1195: real time    169.9721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2511157E-04  (-0.8466577E-05)
 number of electron    1124.9999994 magnetization       3.0000001
 augmentation part      144.4780593 magnetization       2.2103013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.74113675
  -Hartree energ DENC   =    -27402.56598997
  -exchange      EXHF   =      4799.23665916
  -V(xc)+E(xc)   XCENC  =      1949.73951169
  PAW double counting   =    317057.09832354  -316226.54008053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.45905134
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84787405 eV

  energy without entropy =    -2156.84787405  energy(sigma->0) =    -2156.84787405
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    POTLOK:  cpu time      1.9565: real time      1.9642
    SETDIJ:  cpu time      1.9686: real time      1.9768
    TRIAL :  cpu time     89.2936: real time     89.7171
    CORREC:  cpu time     85.2296: real time     85.6433
    CHARGE:  cpu time      0.2212: real time      0.2221
    --------------------------------------------
      LOOP:  cpu time    178.6940: real time    179.5502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8466425E-05  (-0.3740092E-05)
 number of electron    1124.9999994 magnetization       3.0000001
 augmentation part      144.4780445 magnetization       2.2102942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.74113675
  -Hartree energ DENC   =    -27402.56553615
  -exchange      EXHF   =      4799.23645182
  -V(xc)+E(xc)   XCENC  =      1949.73940363
  PAW double counting   =    317056.25130380  -316225.69292976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.45932926
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84788251 eV

  energy without entropy =    -2156.84788251  energy(sigma->0) =    -2156.84788251
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0569
    SETDIJ:  cpu time      1.5216: real time      1.5270
    TRIAL :  cpu time     83.7783: real time     84.1877
    CORREC:  cpu time     83.8756: real time     84.2745
    CHARGE:  cpu time      0.2192: real time      0.2202
    --------------------------------------------
      LOOP:  cpu time    169.4632: real time    170.2880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3740191E-05  (-0.1959543E-05)
 number of electron    1124.9999994 magnetization       3.0000001
 augmentation part      144.4780356 magnetization       2.2102890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.74113675
  -Hartree energ DENC   =    -27402.56660017
  -exchange      EXHF   =      4799.23645885
  -V(xc)+E(xc)   XCENC  =      1949.73942304
  PAW double counting   =    317056.05610133  -316225.49777894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.45824377
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84788625 eV

  energy without entropy =    -2156.84788625  energy(sigma->0) =    -2156.84788625
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0561
    SETDIJ:  cpu time      1.5231: real time      1.5285
    TRIAL :  cpu time     83.6330: real time     84.0292
    CORREC:  cpu time     83.9815: real time     84.4116
    CHARGE:  cpu time      0.2207: real time      0.2219
    --------------------------------------------
      LOOP:  cpu time    169.4268: real time    170.2660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1959108E-05  (-0.1202043E-05)
 number of electron    1124.9999994 magnetization       3.0000001
 augmentation part      144.4780311 magnetization       2.2102895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.74113675
  -Hartree energ DENC   =    -27402.56564187
  -exchange      EXHF   =      4799.23635510
  -V(xc)+E(xc)   XCENC  =      1949.73938511
  PAW double counting   =    317056.23287733  -316225.67445440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.45916289
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84788821 eV

  energy without entropy =    -2156.84788821  energy(sigma->0) =    -2156.84788821
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0563
    SETDIJ:  cpu time      1.5201: real time      1.5264
    TRIAL :  cpu time     85.0316: real time     85.4820
    CORREC:  cpu time     84.0676: real time     84.4753
    CHARGE:  cpu time      0.2210: real time      0.2220
    --------------------------------------------
      LOOP:  cpu time    170.8975: real time    171.7819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1202053E-05  (-0.8604132E-06)
 number of electron    1124.9999994 magnetization       3.0000001
 augmentation part      144.4780269 magnetization       2.2102920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.74113675
  -Hartree energ DENC   =    -27402.56574447
  -exchange      EXHF   =      4799.23629583
  -V(xc)+E(xc)   XCENC  =      1949.73937659
  PAW double counting   =    317056.39060990  -316225.83221446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.45896622
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84788941 eV

  energy without entropy =    -2156.84788941  energy(sigma->0) =    -2156.84788941
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0562
    SETDIJ:  cpu time      1.5205: real time      1.5262
    TRIAL :  cpu time     83.8435: real time     84.2462
    CORREC:  cpu time     83.8196: real time     84.1930
    EDDIAG:  cpu time     82.0685: real time     82.4490
    CHARGE:  cpu time      0.2178: real time      0.2187
    --------------------------------------------
      LOOP:  cpu time    251.5270: real time    252.7133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8601501E-06  (-0.8766814E-06)
 number of electron    1124.9999994 magnetization       3.0000001
 augmentation part      144.4780170 magnetization       2.2102922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.74113675
  -Hartree energ DENC   =    -27402.56573575
  -exchange      EXHF   =      4799.23618063
  -V(xc)+E(xc)   XCENC  =      1949.73936242
  PAW double counting   =    317056.40052718  -316225.84221877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.45879788
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84789027 eV

  energy without entropy =    -2156.84789027  energy(sigma->0) =    -2156.84789027
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9645


 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  -6.4481       2  -6.3496       3  -6.4369       4  -6.3622       5  -6.4134
       6  -6.3722       7  -6.3754       8  -6.3861       9  -6.4156      10  -6.3628
      11  -6.3866      12  -6.3624      13  -6.4150      14  -6.1796      15  -6.3969
      16  -6.4137      17 -69.3459      18 -69.4018      19 -69.3974      20 -69.3609
      21 -69.3964      22 -69.4011      23 -69.3798      24 -69.4130      25 -69.3858
      26 -69.4126      27 -69.3726      28 -69.4010      29 -69.3885      30 -69.4182
      31 -69.4194      32 -84.0335      33 -84.0509      34 -84.0271      35 -84.0445
      36 -84.0295      37 -84.0137      38 -84.0192      39 -84.0068      40 -84.0127
      41 -84.0297      42 -84.0265      43 -84.0128      44 -83.8759      45 -84.0175
      46 -84.0329      47 -84.0164      48 -83.9930      49 -83.9722      50 -84.0190
      51 -84.0296      52 -84.0245      53 -83.9555      54 -84.0080      55 -84.0206
      56 -84.0263      57 -84.0295      58 -84.0385      59 -84.0113      60 -84.0060
      61 -83.9996      62 -84.0254      63 -84.0158      64 -83.6937      65 -83.6333
      66 -83.6813      67 -83.6971      68 -83.6869      69 -83.6745      70 -83.6876
      71 -83.6715      72 -83.6873      73 -83.6675      74 -83.7075      75 -83.6889
      76 -83.6858      77 -83.6619      78 -83.6775      79 -83.6772      80 -64.7131
      81 -64.7586      82 -64.7547      83 -64.7492      84 -64.6489      85 -64.7615
      86 -64.7695      87 -64.7457      88 -64.7634      89 -64.7629      90 -64.7694
      91 -64.7454      92 -64.7596      93 -64.7511      94 -64.7598      95 -64.7415
      96 -65.5775      97 -65.5352      98 -65.5708      99 -65.5811     100 -65.5690
     101 -65.5630     102 -65.5640     103 -65.5688     104 -65.5770     105 -65.5616
     106 -65.6206     107 -65.5673     108 -65.5692     109 -65.5442     110 -65.5744
     111 -65.5752     112 -64.6415     113 -64.7011     114 -64.6481     115 -64.6427
     116 -64.6556     117 -64.6223     118 -64.6311     119 -64.6524     120 -64.6508
     121 -64.6559     122 -64.6541     123 -64.6528     124 -64.6388     125 -64.6264
     126 -64.6499     127 -64.6430     128 -65.4829     129 -65.4349     130 -65.4537
     131 -65.4633     132 -65.4449     133 -65.4341     134 -65.4512     135 -65.4353
     136 -65.4464     137 -65.4405     138 -65.4789     139 -65.4568     140 -65.4588
     141 -65.4368     142 -65.4203     143 -65.4380     144 -64.7101     145 -64.3770
     146 -64.4248     147 -64.4316     148 -64.4285     149 -64.4089     150 -64.4241
     151 -64.4119     152 -64.4284     153 -64.4106     154 -64.4694     155 -64.4231
     156 -64.4243     157 -64.3989     158 -64.4359     159 -64.4167     160 -65.4574
     161 -65.4723     162 -65.4463     163 -65.4310     164 -65.4406     165 -65.4326
     166 -65.4282     167 -65.4364     168 -65.4626     169 -65.4400     170 -65.4416
     171 -65.4282     172 -65.4061     173 -65.4165     174 -65.4453     175 -65.4365
     176 -64.3999     177 -64.3880     178 -64.6930     179 -64.4038     180 -64.3985
     181 -64.3788     182 -64.4022     183 -64.3918     184 -64.4617     185 -64.3743
     186 -64.3956     187 -64.3942     188 -64.4018     189 -64.3864     190 -64.3946
     191 -64.3875     192 -65.5402     193 -65.5363     194 -65.5254     195 -65.5251
     196 -65.5245     197 -65.5116     198 -65.5259     199 -65.5168     200 -65.5338
     201 -65.5698     202 -65.5272     203 -65.5180     204 -65.5208     205 -65.4501
     206 -65.5174     207 -65.5308     208 -41.6610



 E-fermi :  -0.8658     XC(G=0):  -6.7120     alpha+bet : -9.1957

 Fermi energy:        -1.5386393452

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7908      1.00000
      2     -23.7652      1.00000
      3     -23.7532      1.00000
      4     -23.7499      1.00000
      5     -23.6394      1.00000
      6     -23.6280      1.00000
      7     -23.6138      1.00000
      8     -23.6122      1.00000
      9     -23.3744      1.00000
     10     -23.3431      1.00000
     11     -23.3374      1.00000
     12     -23.3172      1.00000
     13     -23.3054      1.00000
     14     -23.2867      1.00000
     15     -23.2711      1.00000
     16     -23.2528      1.00000
     17     -23.0719      1.00000
     18     -23.0454      1.00000
     19     -23.0340      1.00000
     20     -23.0213      1.00000
     21     -23.0187      1.00000
     22     -23.0120      1.00000
     23     -22.9993      1.00000
     24     -22.9955      1.00000
     25     -22.9929      1.00000
     26     -22.9800      1.00000
     27     -22.9611      1.00000
     28     -22.9578      1.00000
     29     -22.6277      1.00000
     30     -22.5921      1.00000
     31     -22.5775      1.00000
     32     -22.5539      1.00000
     33     -22.4580      1.00000
     34     -22.3882      1.00000
     35     -22.3730      1.00000
     36     -22.3572      1.00000
     37     -22.3519      1.00000
     38     -22.3298      1.00000
     39     -22.3177      1.00000
     40     -22.3113      1.00000
     41     -22.2995      1.00000
     42     -22.2987      1.00000
     43     -22.2784      1.00000
     44     -22.2683      1.00000
     45     -21.8533      1.00000
     46     -21.8526      1.00000
     47     -21.8324      1.00000
     48     -21.8269      1.00000
     49     -21.8250      1.00000
     50     -21.8246      1.00000
     51     -21.8227      1.00000
     52     -21.8199      1.00000
     53     -21.8140      1.00000
     54     -21.8125      1.00000
     55     -21.8111      1.00000
     56     -21.8101      1.00000
     57     -21.8025      1.00000
     58     -21.8024      1.00000
     59     -21.7996      1.00000
     60     -21.7967      1.00000
     61     -21.7961      1.00000
     62     -21.7925      1.00000
     63     -21.7823      1.00000
     64     -21.7793      1.00000
     65     -21.7397      1.00000
     66     -21.5480      1.00000
     67     -21.5054      1.00000
     68     -21.4904      1.00000
     69     -21.4876      1.00000
     70     -21.4687      1.00000
     71     -21.4147      1.00000
     72     -21.4048      1.00000
     73     -21.3928      1.00000
     74     -21.3733      1.00000
     75     -21.3726      1.00000
     76     -21.3608      1.00000
     77     -21.3569      1.00000
     78     -21.3542      1.00000
     79     -21.3481      1.00000
     80     -21.2658      1.00000
     81     -21.2349      1.00000
     82     -21.1783      1.00000
     83     -21.1391      1.00000
     84     -21.1207      1.00000
     85     -21.1016      1.00000
     86     -21.0975      1.00000
     87     -21.0804      1.00000
     88     -21.0619      1.00000
     89     -21.0600      1.00000
     90     -21.0449      1.00000
     91     -21.0361      1.00000
     92     -21.0200      1.00000
     93     -21.0054      1.00000
     94     -20.9974      1.00000
     95     -20.9909      1.00000
     96     -20.9872      1.00000
     97     -20.9836      1.00000
     98     -20.9771      1.00000
     99     -20.9625      1.00000
    100     -20.9520      1.00000
    101     -20.9515      1.00000
    102     -20.9454      1.00000
    103     -20.9388      1.00000
    104     -20.9358      1.00000
    105     -20.9324      1.00000
    106     -20.9280      1.00000
    107     -20.9213      1.00000
    108     -20.9208      1.00000
    109     -20.9011      1.00000
    110     -20.8967      1.00000
    111     -20.8852      1.00000
    112     -20.8579      1.00000
    113     -20.7702      1.00000
    114     -20.7465      1.00000
    115     -20.7397      1.00000
    116     -20.7339      1.00000
    117     -20.7269      1.00000
    118     -20.7217      1.00000
    119     -20.7165      1.00000
    120     -20.7109      1.00000
    121     -20.6402      1.00000
    122     -20.5566      1.00000
    123     -20.5527      1.00000
    124     -20.5510      1.00000
    125     -20.5496      1.00000
    126     -20.5468      1.00000
    127     -20.5414      1.00000
    128     -20.5366      1.00000
    129     -13.7358      1.00000
    130     -13.7194      1.00000
    131     -13.7122      1.00000
    132     -13.7070      1.00000
    133     -13.7034      1.00000
    134     -13.7024      1.00000
    135     -13.6983      1.00000
    136     -13.6971      1.00000
    137     -13.6875      1.00000
    138     -13.6841      1.00000
    139     -13.6799      1.00000
    140     -13.6785      1.00000
    141     -13.6776      1.00000
    142     -13.6772      1.00000
    143     -13.6752      1.00000
    144     -13.6676      1.00000
    145     -13.6656      1.00000
    146     -13.6645      1.00000
    147     -13.6633      1.00000
    148     -13.6587      1.00000
    149     -13.6570      1.00000
    150     -13.6563      1.00000
    151     -13.6549      1.00000
    152     -13.6506      1.00000
    153     -13.6497      1.00000
    154     -13.6453      1.00000
    155     -13.6406      1.00000
    156     -13.6372      1.00000
    157     -13.6342      1.00000
    158     -13.6331      1.00000
    159     -13.6317      1.00000
    160     -13.6304      1.00000
    161     -13.6291      1.00000
    162     -13.6286      1.00000
    163     -13.6265      1.00000
    164     -13.6184      1.00000
    165     -13.6148      1.00000
    166     -13.6054      1.00000
    167     -13.6029      1.00000
    168     -13.5940      1.00000
    169     -13.5889      1.00000
    170     -13.5848      1.00000
    171     -13.5803      1.00000
    172     -13.5788      1.00000
    173     -13.5717      1.00000
    174     -13.4805      1.00000
    175     -13.4580      1.00000
    176     -13.4108      1.00000
    177     -11.7985      1.00000
    178     -11.6844      1.00000
    179     -11.6178      1.00000
    180     -11.5812      1.00000
    181     -11.1979      1.00000
    182     -11.1931      1.00000
    183     -11.0748      1.00000
    184     -11.0638      1.00000
    185     -11.0232      1.00000
    186     -10.9478      1.00000
    187     -10.9416      1.00000
    188     -10.8988      1.00000
    189     -10.8940      1.00000
    190     -10.8336      1.00000
    191     -10.7962      1.00000
    192     -10.7382      1.00000
    193     -10.3982      1.00000
    194     -10.3656      1.00000
    195     -10.3156      1.00000
    196     -10.3017      1.00000
    197     -10.2633      1.00000
    198     -10.2247      1.00000
    199     -10.1812      1.00000
    200     -10.1519      1.00000
    201     -10.0733      1.00000
    202     -10.0484      1.00000
    203     -10.0200      1.00000
    204     -10.0105      1.00000
    205      -9.4643      1.00000
    206      -9.2810      1.00000
    207      -9.1650      1.00000
    208      -9.1463      1.00000
    209      -9.1267      1.00000
    210      -9.1103      1.00000
    211      -9.0941      1.00000
    212      -9.0825      1.00000
    213      -9.0711      1.00000
    214      -9.0299      1.00000
    215      -9.0079      1.00000
    216      -8.9010      1.00000
    217      -8.8647      1.00000
    218      -8.7170      1.00000
    219      -8.6605      1.00000
    220      -8.6303      1.00000
    221      -8.5020      1.00000
    222      -8.4145      1.00000
    223      -8.3088      1.00000
    224      -8.2627      1.00000
    225      -8.2378      1.00000
    226      -8.2311      1.00000
    227      -8.2152      1.00000
    228      -8.2134      1.00000
    229      -8.1938      1.00000
    230      -8.1931      1.00000
    231      -8.1818      1.00000
    232      -8.1538      1.00000
    233      -8.1227      1.00000
    234      -8.1044      1.00000
    235      -8.0884      1.00000
    236      -8.0741      1.00000
    237      -8.0494      1.00000
    238      -8.0327      1.00000
    239      -8.0251      1.00000
    240      -8.0053      1.00000
    241      -7.9821      1.00000
    242      -7.9614      1.00000
    243      -7.9420      1.00000
    244      -7.9117      1.00000
    245      -7.8551      1.00000
    246      -7.8399      1.00000
    247      -7.8299      1.00000
    248      -7.7970      1.00000
    249      -7.7791      1.00000
    250      -7.7622      1.00000
    251      -7.7561      1.00000
    252      -7.7011      1.00000
    253      -7.6841      1.00000
    254      -7.6654      1.00000
    255      -7.6569      1.00000
    256      -7.6333      1.00000
    257      -7.5831      1.00000
    258      -7.3041      1.00000
    259      -7.1093      1.00000
    260      -7.0392      1.00000
    261      -7.0300      1.00000
    262      -7.0231      1.00000
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    768      12.0080      0.00000
 Fermi energy:        -0.8657777351

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7900      1.00000
      2     -23.7642      1.00000
      3     -23.7519      1.00000
      4     -23.7495      1.00000
      5     -23.6393      1.00000
      6     -23.6267      1.00000
      7     -23.6135      1.00000
      8     -23.6105      1.00000
      9     -23.3728      1.00000
     10     -23.3421      1.00000
     11     -23.3360      1.00000
     12     -23.3165      1.00000
     13     -23.3040      1.00000
     14     -23.2852      1.00000
     15     -23.2700      1.00000
     16     -23.2519      1.00000
     17     -23.0699      1.00000
     18     -23.0448      1.00000
     19     -23.0318      1.00000
     20     -23.0211      1.00000
     21     -23.0181      1.00000
     22     -23.0118      1.00000
     23     -22.9984      1.00000
     24     -22.9945      1.00000
     25     -22.9925      1.00000
     26     -22.9780      1.00000
     27     -22.9606      1.00000
     28     -22.9550      1.00000
     29     -22.6256      1.00000
     30     -22.5912      1.00000
     31     -22.5752      1.00000
     32     -22.5534      1.00000
     33     -22.4565      1.00000
     34     -22.3872      1.00000
     35     -22.3715      1.00000
     36     -22.3568      1.00000
     37     -22.3501      1.00000
     38     -22.3287      1.00000
     39     -22.3163      1.00000
     40     -22.3100      1.00000
     41     -22.2984      1.00000
     42     -22.2979      1.00000
     43     -22.2770      1.00000
     44     -22.2669      1.00000
     45     -21.8533      1.00000
     46     -21.8524      1.00000
     47     -21.8336      1.00000
     48     -21.8267      1.00000
     49     -21.8250      1.00000
     50     -21.8239      1.00000
     51     -21.8224      1.00000
     52     -21.8199      1.00000
     53     -21.8139      1.00000
     54     -21.8124      1.00000
     55     -21.8110      1.00000
     56     -21.8100      1.00000
     57     -21.8025      1.00000
     58     -21.8021      1.00000
     59     -21.7994      1.00000
     60     -21.7967      1.00000
     61     -21.7959      1.00000
     62     -21.7913      1.00000
     63     -21.7812      1.00000
     64     -21.7791      1.00000
     65     -21.7369      1.00000
     66     -21.5461      1.00000
     67     -21.5044      1.00000
     68     -21.4890      1.00000
     69     -21.4855      1.00000
     70     -21.4672      1.00000
     71     -21.4140      1.00000
     72     -21.4042      1.00000
     73     -21.3921      1.00000
     74     -21.3731      1.00000
     75     -21.3721      1.00000
     76     -21.3607      1.00000
     77     -21.3568      1.00000
     78     -21.3538      1.00000
     79     -21.3481      1.00000
     80     -21.2593      1.00000
     81     -21.2206      1.00000
     82     -21.1538      1.00000
     83     -21.1354      1.00000
     84     -21.1180      1.00000
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    678      10.3627      0.00000
    679      10.3900      0.00000
    680      10.3988      0.00000
    681      10.4393      0.00000
    682      10.4530      0.00000
    683      10.4630      0.00000
    684      10.5093      0.00000
    685      10.5265      0.00000
    686      10.5707      0.00000
    687      10.5782      0.00000
    688      10.5841      0.00000
    689      10.6312      0.00000
    690      10.6382      0.00000
    691      10.6579      0.00000
    692      10.6660      0.00000
    693      10.6874      0.00000
    694      10.6929      0.00000
    695      10.7003      0.00000
    696      10.7459      0.00000
    697      10.7590      0.00000
    698      10.7792      0.00000
    699      10.8588      0.00000
    700      10.8816      0.00000
    701      10.8976      0.00000
    702      10.9000      0.00000
    703      10.9156      0.00000
    704      10.9449      0.00000
    705      10.9603      0.00000
    706      10.9684      0.00000
    707      10.9777      0.00000
    708      11.0051      0.00000
    709      11.0299      0.00000
    710      11.0476      0.00000
    711      11.0896      0.00000
    712      11.1123      0.00000
    713      11.1313      0.00000
    714      11.1357      0.00000
    715      11.1490      0.00000
    716      11.1660      0.00000
    717      11.2012      0.00000
    718      11.2225      0.00000
    719      11.2323      0.00000
    720      11.2389      0.00000
    721      11.2573      0.00000
    722      11.2855      0.00000
    723      11.3298      0.00000
    724      11.3500      0.00000
    725      11.3762      0.00000
    726      11.3930      0.00000
    727      11.4036      0.00000
    728      11.4117      0.00000
    729      11.4150      0.00000
    730      11.4483      0.00000
    731      11.4765      0.00000
    732      11.4867      0.00000
    733      11.4984      0.00000
    734      11.5021      0.00000
    735      11.5365      0.00000
    736      11.5612      0.00000
    737      11.5783      0.00000
    738      11.5830      0.00000
    739      11.6015      0.00000
    740      11.6136      0.00000
    741      11.6245      0.00000
    742      11.6403      0.00000
    743      11.6608      0.00000
    744      11.6700      0.00000
    745      11.6860      0.00000
    746      11.6941      0.00000
    747      11.6965      0.00000
    748      11.7026      0.00000
    749      11.7305      0.00000
    750      11.7400      0.00000
    751      11.7444      0.00000
    752      11.7564      0.00000
    753      11.7931      0.00000
    754      11.8106      0.00000
    755      11.8216      0.00000
    756      11.8290      0.00000
    757      11.8471      0.00000
    758      11.8579      0.00000
    759      11.8804      0.00000
    760      11.8861      0.00000
    761      11.9103      0.00000
    762      11.9257      0.00000
    763      11.9304      0.00000
    764      11.9447      0.00000
    765      11.9488      0.00000
    766      11.9790      0.00000
    767      11.9948      0.00000
    768      12.0155      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
-14.252  -0.001  -0.016 -13.505  -0.001  -0.015   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.275  -0.015  -0.003 -13.527   0.001   0.001
-13.505  -0.001  -0.015 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.527  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.252  -0.001  -0.016 -13.505  -0.001  -0.015   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.275  -0.015  -0.003 -13.527   0.001   0.001
-13.505  -0.001  -0.015 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.527  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.881   0.051  -0.154  -0.835  -0.054   0.138   0.018   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.051   2.757  -0.025  -0.054  -0.727   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.154  -0.025   2.625   0.138   0.021  -0.601   0.024   0.004  -0.009  -0.005  -0.010  -0.027   0.009
 -0.835  -0.054   0.138   0.792   0.057  -0.122  -0.028   0.001  -0.007  -0.002  -0.015   0.004   0.007
 -0.054  -0.727   0.021   0.057   0.701  -0.017   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.138   0.021  -0.601  -0.122  -0.017   0.583  -0.036   0.001   0.008   0.004   0.008   0.023  -0.007
  0.018  -0.052   0.024  -0.028   0.077  -0.036   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.009  -0.007   0.005   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.007   0.010  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.013
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.011
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.022
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.409   0.476   0.000   0.884
   19        0.408   0.476   0.000   0.884
   20        0.410   0.479   0.000   0.889
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.477   0.000   0.886
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.477   0.000   0.886
   27        0.410   0.478   0.000   0.887
   28        0.408   0.475   0.000   0.883
   29        0.408   0.476   0.000   0.884
   30        0.408   0.475   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.044   0.000   1.714
   33        0.668   1.042   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.668   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.714
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.043   0.000   1.712
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.670   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.045   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.045   0.000   1.716
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.671   1.044   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.715
   64        0.675   1.050   0.000   1.724
   65        0.673   1.046   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.715
   77        0.672   1.043   0.000   1.715
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.700   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.699   0.000   5.250
   89        1.551   3.699   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.740   0.000   5.292
   97        1.552   3.738   0.000   5.290
   98        1.551   3.734   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.287
  108        1.551   3.735   0.000   5.286
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.552   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.257
  116        1.551   3.705   0.000   5.256
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.705   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.754   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.305
  144        1.558   3.635   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.554   3.691   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.732   0.000   5.288
  163        1.554   3.731   0.000   5.286
  164        1.555   3.733   0.000   5.287
  165        1.555   3.734   0.000   5.288
  166        1.555   3.734   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.253
  178        1.557   3.641   0.000   5.198
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.251
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.252
  185        1.554   3.701   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.700   0.000   5.253
  188        1.553   3.698   0.000   5.251
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.293
  194        1.554   3.738   0.000   5.292
  195        1.554   3.741   0.000   5.294
  196        1.553   3.740   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.741   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.553   3.743   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.304
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.690   5.980   7.124
--------------------------------------------------
tot        237.898 629.218   6.422 873.538



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45       -0.000   0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54        0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.064
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.198   2.644   2.880

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    168.0261: real time    168.8499
    FORNL :  cpu time      0.6840: real time      0.6869
    STRESS:  cpu time      2.0311: real time      2.0398
    FORCOR:  cpu time      0.0306: real time      0.0307
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14296.63786-13303.32675-14469.43851   378.18259  -308.99062   959.96462
  Hartree  8855.82801  9796.54375  8750.19440   244.35025  -203.50516   753.11565
  E(xc)   -3237.58669 -3234.00326 -3237.03487    -1.08370     0.18820     0.07697
  Local  -10619.99802-12528.76180-10326.58758  -624.66573   514.18102 -1709.88188
  n-local  -222.23887  -279.23852  -247.64147    13.73101    -0.62003    -1.55207
  augment   747.40111   752.22353   751.02198    -2.14729     0.33170    -0.56297
  Kinetic 19503.38829 19513.44584 19523.27528    -1.53697    13.82086    -1.53242
  Fock    -3108.58715 -3102.97548 -3108.34941    -1.15239    -1.17246     0.35145
  -------------------------------------------------------------------------------------
  Total     -78.52471   -86.18622   -64.65372     5.67778    14.23351    -0.02066
  in kB     -41.51136   -45.56154   -34.17859     3.00151     7.52441    -0.01092
  external pressure =      -40.42 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
 -----------------------------------------------------------------------------------------------
   0.429E+01 -.228E+02 0.348E+02   -.455E+01 0.226E+02 -.343E+02   0.211E+00 0.161E+00 -.405E+00
   -.118E+01 -.137E+02 0.243E+02   0.873E+00 0.133E+02 -.239E+02   0.243E+00 0.321E+00 -.341E+00
   -.614E+01 0.132E+02 0.427E+02   0.601E+01 -.136E+02 -.420E+02   0.107E+00 0.310E+00 -.509E+00
   0.105E+01 -.119E+02 0.366E+02   -.132E+01 0.115E+02 -.360E+02   0.212E+00 0.304E+00 -.455E+00
   0.126E+01 -.122E+02 0.363E+02   -.153E+01 0.119E+02 -.358E+02   0.209E+00 0.248E+00 -.437E+00
   0.368E+01 -.723E+01 0.299E+02   -.396E+01 0.692E+01 -.294E+02   0.214E+00 0.242E+00 -.433E+00
   0.553E+01 -.550E+01 0.352E+02   -.586E+01 0.517E+01 -.346E+02   0.249E+00 0.264E+00 -.437E+00
   0.308E+01 -.928E+01 0.341E+02   -.339E+01 0.897E+01 -.336E+02   0.242E+00 0.252E+00 -.436E+00
   0.914E+00 0.588E+01 -.339E+02   -.694E+00 -.552E+01 0.333E+02   -.175E+00 -.286E+00 0.485E+00
   0.248E+00 0.103E+02 -.345E+02   -.300E-01 -.996E+01 0.339E+02   -.168E+00 -.240E+00 0.437E+00
   -.360E+01 0.152E+02 -.335E+02   0.384E+01 -.149E+02 0.329E+02   -.187E+00 -.266E+00 0.475E+00
   -.171E+01 0.971E+01 -.314E+02   0.201E+01 -.938E+01 0.308E+02   -.226E+00 -.259E+00 0.424E+00
   -.534E+01 0.345E+01 -.310E+02   0.565E+01 -.313E+01 0.304E+02   -.244E+00 -.243E+00 0.442E+00
   -.171E+02 0.207E+02 -.707E+02   0.171E+02 -.202E+02 0.696E+02   0.290E-02 -.391E+00 0.802E+00
   -.588E+00 0.123E+02 -.351E+02   0.906E+00 -.119E+02 0.345E+02   -.245E+00 -.266E+00 0.445E+00
   -.328E+01 0.693E+01 -.328E+02   0.355E+01 -.660E+01 0.323E+02   -.208E+00 -.258E+00 0.422E+00
   -.168E+02 -.381E+01 -.633E+01   0.157E+02 0.355E+01 0.548E+01   0.111E+01 0.291E+00 0.870E+00
   -.141E+02 -.747E+01 -.546E+01   0.132E+02 0.671E+01 0.464E+01   0.952E+00 0.846E+00 0.850E+00
   -.140E+02 -.691E+01 -.562E+01   0.131E+02 0.610E+01 0.486E+01   0.909E+00 0.890E+00 0.794E+00
   -.116E+02 -.777E+01 -.237E+01   0.111E+02 0.701E+01 0.187E+01   0.476E+00 0.846E+00 0.515E+00
   -.128E+02 -.694E+01 -.681E+01   0.119E+02 0.626E+01 0.593E+01   0.875E+00 0.762E+00 0.924E+00
   -.138E+02 -.661E+01 -.499E+01   0.129E+02 0.583E+01 0.414E+01   0.925E+00 0.858E+00 0.891E+00
   -.136E+02 -.696E+01 -.523E+01   0.127E+02 0.621E+01 0.450E+01   0.989E+00 0.838E+00 0.762E+00
   0.144E+02 0.770E+01 0.555E+01   -.135E+02 -.693E+01 -.469E+01   -.932E+00 -.843E+00 -.894E+00
   0.136E+02 0.577E+01 0.547E+01   -.127E+02 -.499E+01 -.471E+01   -.891E+00 -.876E+00 -.790E+00
   0.155E+02 0.611E+01 0.992E+01   -.147E+02 -.547E+01 -.925E+01   -.822E+00 -.717E+00 -.715E+00
   0.146E+02 0.101E+02 0.630E+01   -.138E+02 -.921E+01 -.538E+01   -.907E+00 -.101E+01 -.957E+00
   0.139E+02 0.723E+01 0.459E+01   -.130E+02 -.647E+01 -.385E+01   -.101E+01 -.847E+00 -.762E+00
   0.129E+02 0.140E+01 0.246E+01   -.120E+02 -.684E+00 -.163E+01   -.968E+00 -.793E+00 -.864E+00
   0.134E+02 0.752E+01 0.540E+01   -.125E+02 -.674E+01 -.471E+01   -.952E+00 -.862E+00 -.719E+00
   0.134E+02 0.903E+01 0.348E+01   -.124E+02 -.839E+01 -.268E+01   -.102E+01 -.714E+00 -.831E+00
   -.216E+02 -.142E+02 -.216E+02   0.237E+02 0.145E+02 0.210E+02   -.199E+01 -.224E+00 0.564E+00
   -.183E+02 -.180E+02 -.236E+02   0.205E+02 0.183E+02 0.228E+02   -.210E+01 -.361E+00 0.795E+00
   -.254E+02 -.115E+02 -.160E+02   0.274E+02 0.117E+02 0.154E+02   -.191E+01 -.264E+00 0.560E+00
   -.217E+02 -.653E+01 -.246E+02   0.238E+02 0.675E+01 0.240E+02   -.208E+01 -.211E+00 0.657E+00
   -.207E+02 -.121E+02 -.217E+02   0.228E+02 0.123E+02 0.210E+02   -.198E+01 -.223E+00 0.746E+00
   -.208E+02 -.146E+02 -.194E+02   0.229E+02 0.150E+02 0.188E+02   -.204E+01 -.402E+00 0.572E+00
   -.191E+02 -.134E+02 -.192E+02   0.211E+02 0.137E+02 0.185E+02   -.199E+01 -.278E+00 0.717E+00
   -.195E+02 -.109E+02 -.202E+02   0.216E+02 0.112E+02 0.196E+02   -.205E+01 -.326E+00 0.636E+00
   0.269E+02 0.810E+01 0.189E+02   -.295E+02 -.869E+01 -.185E+02   0.252E+01 0.582E+00 -.425E+00
   0.222E+02 0.130E+02 0.212E+02   -.243E+02 -.132E+02 -.204E+02   0.200E+01 0.225E+00 -.835E+00
   0.212E+02 0.145E+02 0.218E+02   -.232E+02 -.147E+02 -.212E+02   0.200E+01 0.266E+00 -.676E+00
   0.206E+02 0.142E+02 0.199E+02   -.226E+02 -.145E+02 -.194E+02   0.200E+01 0.231E+00 -.530E+00
   -.257E+00 0.108E+02 0.251E+02   -.271E+01 -.115E+02 -.240E+02   0.293E+01 0.733E+00 -.117E+01
   0.211E+02 0.120E+02 0.198E+02   -.230E+02 -.123E+02 -.192E+02   0.189E+01 0.286E+00 -.596E+00
   0.208E+02 0.118E+02 0.213E+02   -.228E+02 -.121E+02 -.207E+02   0.201E+01 0.253E+00 -.686E+00
   0.210E+02 0.132E+02 0.200E+02   -.231E+02 -.135E+02 -.194E+02   0.202E+01 0.279E+00 -.663E+00
   -.854E+01 0.456E+01 -.271E+02   0.110E+02 -.468E+01 0.245E+02   -.243E+01 0.119E+00 0.258E+01
   0.710E+01 0.190E+01 -.402E+02   -.393E+01 -.247E+01 0.376E+02   -.314E+01 0.559E+00 0.257E+01
   -.107E+02 0.135E+02 -.285E+02   0.130E+02 -.131E+02 0.258E+02   -.227E+01 -.323E+00 0.272E+01
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   -.743E+02 -.493E+02 0.785E+02   0.880E+02 0.561E+02 -.919E+02   -.111E+02 -.545E+01 0.109E+02
   0.781E+02 0.455E+02 -.768E+02   -.919E+02 -.517E+02 0.903E+02   0.112E+02 0.507E+01 -.110E+02
   0.857E+02 0.467E+02 -.748E+02   -.983E+02 -.535E+02 0.867E+02   0.102E+02 0.551E+01 -.961E+01
   0.747E+02 0.518E+02 -.772E+02   -.884E+02 -.582E+02 0.907E+02   0.111E+02 0.516E+01 -.110E+02
   0.749E+02 0.513E+02 -.769E+02   -.886E+02 -.581E+02 0.904E+02   0.111E+02 0.553E+01 -.110E+02
   0.749E+02 0.465E+02 -.779E+02   -.886E+02 -.529E+02 0.914E+02   0.111E+02 0.523E+01 -.109E+02
   0.602E+02 0.469E+02 -.816E+02   -.742E+02 -.534E+02 0.946E+02   0.114E+02 0.526E+01 -.106E+02
   0.764E+02 0.500E+02 -.778E+02   -.900E+02 -.564E+02 0.913E+02   0.111E+02 0.523E+01 -.109E+02
   0.765E+02 0.484E+02 -.776E+02   -.903E+02 -.550E+02 0.912E+02   0.111E+02 0.539E+01 -.110E+02
   -.291E+02 -.305E+02 -.141E+02   0.291E+02 0.291E+02 0.134E+02   0.164E+00 0.134E+01 0.883E+00
 -----------------------------------------------------------------------------------------------
   0.182E+01 -.212E+01 0.309E+01   0.135E-12 0.156E-12 0.220E-12   -.147E+01 0.191E+01 -.253E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59864      2.63967      4.99007         0.008224      0.001101     -0.002546
      1.59314     -1.04929     11.89613         0.000131     -0.002369     -0.000541
      1.79939     10.14984      5.01155         0.002565     -0.002892      0.005979
     -0.18916      6.47026     11.88544         0.001869     -0.000061     -0.002423
     10.91316      2.61418      5.00797         0.000328      0.001556      0.001837
      8.92627     -1.03935     11.88249        -0.001357      0.001831     -0.002509
      9.10244     10.11757      5.01757        -0.001289      0.004733     -0.000523
      7.11963      6.48041     11.86556        -0.000208      0.003433      0.000130
     -0.05205      1.26595      1.86109        -0.001141     -0.001051      0.002915
     -2.02206     -2.40633      8.75823        -0.000192      0.000320      0.000142
     -1.86100      8.76616      1.86612        -0.002013     -0.003320     -0.003609
     -3.82720      5.12489      8.75002         0.001665     -0.003712     -0.000562
      7.28060      1.24496      1.88883        -0.000771      0.002317      0.001165
      5.31250     -2.36628      8.72405         0.002992     -0.002665     -0.000720
      5.48228      8.77537      1.86622         0.000129      0.003002      0.000903
      3.48483      5.11930      8.75526         0.001085      0.000415     -0.000479
      1.86002     -5.26879     12.34222        -0.002851     -0.007416     -0.011563
      2.04213      5.94934      5.45312        -0.002977      0.000448     -0.001660
      0.05719      2.29547     12.32509         0.015397     -0.003780      0.005895
     11.18796     -1.58552      5.45200         0.001162     -0.005100      0.005333
      9.17904     -5.23879     12.33027        -0.006226      0.000070      0.005420
      9.36976      5.94438      5.45190         0.000580     -0.001477      0.005204
      7.37912      2.27797     12.33310         0.003243     -0.003559      0.002646
     -0.30318      5.45411      1.42262        -0.002589      0.007063      0.004270
     -2.27813      1.81539      8.31036         0.002799     -0.005813     -0.001219
     -2.12350     12.95845      1.40566         0.005083      0.004458     -0.011093
     -4.10163      9.29613      8.31154        -0.007210     -0.001032     -0.000888
      7.01778      5.44730      1.43408        -0.007111     -0.001215     -0.001339
      5.04286      1.78582      8.31007        -0.001745      0.003219      0.002950
      5.22503     12.95939      1.42111         0.008717     -0.003231     -0.002586
      3.22505      9.34185      8.30474        -0.004444      0.000279     -0.000659
      3.83021      5.38879      1.16303         0.005097      0.008535     -0.002174
      1.84911      1.73727      8.05039        -0.001657     -0.003437     -0.000175
      2.03309     12.88993      1.14182        -0.002637      0.002660     -0.008822
      0.02927      9.28682      8.04453        -0.000170      0.000149      0.008250
     11.15713      5.38555      1.16758         0.001260      0.004402      0.002382
      9.19559      1.74084      8.06842        -0.005153     -0.000225      0.006535
      9.34918     12.90970      1.15403         0.001628      0.000553     -0.001262
      7.36390      9.23822      8.06163         0.002839      0.002268      0.000165
     -0.29099     -1.50361      5.71016         0.000592     -0.004625     -0.009689
     -2.28156     -5.16823     12.57099        -0.001547      0.000859     -0.000860
     -2.09164      6.01495      5.70965        -0.000177     -0.009618     -0.001111
     -4.08460      2.33579     12.58442        -0.006631      0.004570     -0.001032
      7.11039     -1.50700      5.72945         0.013745      0.001450     -0.004317
      5.04508     -5.17883     12.59698         0.001239      0.005768      0.004389
      5.22801      5.99962      5.71909         0.003684     -0.000365     -0.000097
      3.24526      2.35011     12.58468         0.000415     -0.001359      0.000077
      3.77040      2.41173      1.04501        -0.002979      0.000364      0.004068
      1.76960     -1.27116      8.00898        -0.007099     -0.003548      0.006706
      1.97385      9.92122      1.05528        -0.000880      0.003074      0.005657
     -0.00818      6.29506      7.93972         0.000663      0.001665      0.001008
     11.10668      2.40149      1.06643        -0.001382      0.004461     -0.002450
      9.18852     -1.24224      7.96479        -0.007734      0.000205      0.005619
      9.30025      9.92452      1.05900         0.003030     -0.003876      0.008032
      7.31867      6.26026      7.94430         0.001567      0.001428      0.005509
     -0.23539      1.48047      5.81971        -0.001249     -0.000463      0.002512
     -2.22419     -2.18682     12.68741         0.002734      0.000103     -0.007617
     -2.05266      8.99734      5.81580        -0.003796      0.001262     -0.002804
     -4.02988      5.31157     12.68256        -0.000026      0.001855     -0.001405
      7.10239      1.46612      5.83274         0.007182      0.002012      0.000315
      5.09628     -2.19448     12.70104        -0.003629     -0.002685      0.004099
      5.27606      8.98570      5.82368         0.001990      0.002500     -0.007537
      3.29412      5.33203     12.68132         0.006107      0.002802     -0.001181
      3.64002     -0.21086      2.67335         0.001306      0.000097     -0.001259
      1.61403     -3.87024      9.63903        -0.003291     -0.003001      0.007169
      1.83903      7.31371      2.72366        -0.007405      0.004215      0.000681
     -0.13401      3.67821      9.60370         0.001873     -0.001496     -0.006172
     10.96182     -0.21082      2.72547         0.002653      0.005350     -0.000050
      8.99078     -3.85836      9.61551         0.002829      0.005685     -0.002147
      9.16303      7.31265      2.72642        -0.000297      0.003113      0.003432
      7.18216      3.64817      9.61493         0.002877      0.007572      0.004387
     -0.09879      4.08988      4.15051        -0.003892     -0.002297     -0.001388
     -2.08251      0.42580     11.02596        -0.000316     -0.002830     -0.003841
     -1.96509     11.59601      4.11831        -0.004446     -0.001415     -0.000807
     -3.88959      7.92581     11.02881        -0.000639     -0.002025     -0.005593
      7.22475      4.07950      4.16023         0.002904     -0.001314     -0.000224
      5.23733      0.41648     11.03635         0.008479     -0.005697     -0.003344
      5.46114     11.58979      4.14699         0.009424     -0.001738      0.001720
      3.43433      7.94517     11.02256         0.003678     -0.001252      0.000264
     -1.80559     -1.94553      5.85489        -0.007108      0.007220      0.004388
     -3.80195     -5.61278     12.70322        -0.000720      0.000600      0.000909
     -3.61387      5.57426      5.83861         0.005446      0.003093     -0.000134
     -5.60618      1.89640     12.71837        -0.003215     -0.004310      0.000202
      5.60564     -1.96646      5.91796        -0.003558      0.001349     -0.006175
      3.52716     -5.63421     12.73156         0.002669      0.002333      0.000543
      3.70469      5.56243      5.84675         0.002736      0.001315     -0.002096
      1.72168      1.91664     12.71604        -0.002112     -0.000632      0.002949
      5.35311      5.82828      1.03938         0.001953     -0.008903      0.000289
      3.37629      2.15770      7.91991        -0.001705     -0.004786      0.000879
      3.55791     13.32050      1.02536         0.001016     -0.005561      0.003315
      1.55498      9.72158      7.92655         0.002341     -0.003256     -0.005882
     12.67940      5.82686      1.03732         0.001413     -0.003632     -0.002083
     10.70925      2.20551      7.92737         0.002605     -0.001903     -0.002541
     10.86944     13.35330      1.01138         0.000979     -0.004732      0.003932
      8.88620      9.66999      7.91874        -0.003377     -0.001431     -0.001266
      3.87745      1.35073      2.25755         0.003284     -0.001147      0.000106
      1.79601     -2.28716      9.26412        -0.002210      0.004097      0.005307
      2.10238      8.86883      2.27857         0.000250     -0.003033     -0.006507
      0.12221      5.23776      9.16236         0.005698     -0.000496     -0.000506
     11.22182      1.34938      2.29284         0.000428      0.002158     -0.002139
      9.29274     -2.30516      9.18226        -0.001780     -0.000595      0.000827
      9.41760      8.87066      2.28349        -0.003114     -0.000310      0.001656
      7.44935      5.20110      9.16201         0.000594     -0.000844      0.000937
     -0.36062      2.53414      4.59696         0.002039     -0.003509      0.002168
     -2.33780     -1.13349     11.46258         0.000797     -0.000679      0.005338
     -2.20278     10.04491      4.58748        -0.003694     -0.009853      0.001282
     -4.16446      6.37126     11.46675        -0.001118      0.001130      0.002794
      6.97419      2.52495      4.61394        -0.001156     -0.001145     -0.003587
      4.97237     -1.13889     11.47973        -0.001122      0.001364      0.000555
      5.17843     10.03749      4.59493         0.001172      0.000647      0.003094
      3.17238      6.38393     11.45430        -0.002832     -0.003925     -0.001106
      5.02621      2.31767      0.09369        -0.003080     -0.000061      0.004208
      3.08942     -1.44159      7.15311        -0.001832      0.001657     -0.005166
      3.22055      9.85507      0.08535        -0.006972     -0.002653      0.007503
      1.23769      6.21795      6.96916        -0.000536     -0.000435      0.002490
     12.35648      2.31584      0.10038        -0.005888     -0.002113      0.000190
     10.42946     -1.32746      6.99172        -0.002898      0.008701      0.007597
     10.54997      9.83854      0.09551        -0.001065      0.000826     -0.001326
      8.56283      6.19530      6.97078        -0.006138      0.000247      0.001587
     -1.48129      1.55704      6.78862         0.012893     -0.003475     -0.003101
     -3.46891     -2.10457     13.65985         0.002716     -0.001794     -0.007642
     -3.29478      9.06104      6.79116         0.003194      0.002646     -0.006424
     -5.27013      5.39205     13.65896         0.002399      0.000524     -0.001683
      5.84687      1.52576      6.79169         0.001486      0.000867      0.002806
      3.85375     -2.11444     13.67516        -0.000557      0.002613     -0.000239
      4.01784      9.07533      6.77830        -0.001302      0.005582     -0.000831
      2.04813      5.40895     13.65143         0.003038      0.004583      0.007321
      4.84939     -1.08367      2.04556        -0.002397      0.003160     -0.000878
      2.83913     -4.70944      8.97544        -0.007014     -0.005054     -0.002198
      3.04787      6.42729      2.09921        -0.000965     -0.002437     -0.004260
      1.07923      2.79317      8.98099         0.002600     -0.004784     -0.006200
     12.17534     -1.08843      2.09709        -0.004814      0.001875     -0.001115
     10.19692     -4.76243      9.01105        -0.004068      0.007240      0.003112
     10.37516      6.42902      2.10150        -0.002347     -0.001982      0.002056
      8.40135      2.75884      9.01622        -0.004105      0.007039      0.000166
     -1.30961      4.97798      4.76957        -0.000621      0.006603     -0.001429
     -3.30350      1.29405     11.65166         0.001796      0.002846     -0.001618
      0.44577     -2.54116      4.73814        -0.002805     -0.001464     -0.004220
     -5.09631      8.82496     11.64225         0.005196     -0.003903     -0.001584
      6.00825      4.95958      4.78117         0.002769      0.003079     -0.001214
      4.02553      1.30545     11.65297         0.004153     -0.006981     -0.006953
      4.27375     12.49864      4.77193        -0.001404      0.001751      0.003804
      2.22550      8.82304     11.65663        -0.000658     -0.000523     -0.002625
      3.79252     -0.23007      4.26370        -0.007315      0.000139     -0.005838
      1.73151     -3.94951     11.22355        -0.001604     -0.003159     -0.000912
      1.93520      7.26489      4.31515        -0.002873     -0.001214      0.001413
     -0.04400      3.62009     11.19538         0.006585      0.002001     -0.003106
     11.05390     -0.26928      4.31717         0.001350      0.002256     -0.005917
      9.05954     -3.91174     11.20812         0.001592     -0.002175      0.004013
      9.25861      7.26397      4.31859        -0.001521     -0.000111     -0.005134
      7.25974      3.60384     11.20760        -0.000041     -0.000980     -0.001163
     -0.18826      4.13549      2.55810        -0.000018      0.004464      0.004181
     -2.16830      0.48836      9.43483         0.001410      0.004406     -0.002087
     -2.05019     11.62691      2.52800         0.006398      0.012285      0.006493
     -3.97701      7.97114      9.43634        -0.002519      0.001645      0.006796
      7.12468      4.12715      2.56872         0.000473      0.003267     -0.005209
      5.15382      0.46875      9.44479        -0.004297      0.009187     -0.004020
      5.36039     11.63999      2.55488         0.003847      0.003358      0.001575
      3.33972      8.01549      9.43203         0.001092     -0.000164      0.005200
      3.67941      3.87836      1.72488        -0.001688      0.001910     -0.006526
      1.67825      0.22893      8.61450         0.000088     -0.000764     -0.007569
      1.86980     11.39106      1.73025         0.005577      0.002066     -0.005554
     -0.11701      7.77081      8.60135        -0.006557     -0.000473     -0.006383
     11.01211      3.87528      1.73352        -0.001134     -0.004876     -0.001541
      9.08889      0.22826      8.63574        -0.002529      0.005947     -0.007880
      9.20443     11.40002      1.71980        -0.004546      0.002025     -0.001858
      7.21413      7.72719      8.62346        -0.000963      0.001820     -0.002326
     -0.13631      0.00762      5.15234         0.004474     -0.001779      0.004344
     -2.13473     -3.65647     12.01042         0.002126      0.002025      0.003566
     -1.94081      7.52605      5.14724        -0.002221     -0.008341      0.003351
     -3.94028      3.84181     12.00981        -0.002500      0.007743      0.002275
      7.23084      0.00185      5.15424        -0.004260      0.003195      0.006305
      5.18575     -3.66792     12.03481        -0.001548     -0.002943     -0.003028
      5.37511      7.51122      5.16014         0.001887     -0.000603      0.000011
      3.39705      3.85860     12.01615         0.004142      0.007378     -0.002462
      1.30901      4.54933      4.72777        -0.002077      0.007560     -0.000623
     -0.67909      0.89624     11.60414        -0.005219     -0.003672     -0.001381
     -0.55830     12.07268      4.68673         0.001684     -0.007135      0.009373
     -2.47996      8.37100     11.61434        -0.004034      0.005927     -0.001177
      8.63419      4.54677      4.72626        -0.001575     -0.000429      0.001014
      6.64530      0.87694     11.61247        -0.009125      0.002027      0.000899
      6.87305     12.04062      4.72297         0.000141     -0.002168      0.002491
      4.84268      8.40056     11.60178        -0.000872      0.002053     -0.002463
      2.22383     -0.68791      2.13863        -0.000207     -0.004330      0.003409
      0.21455     -4.34709      9.05916         0.003627     -0.005454      0.001012
      0.42996      6.85328      2.14997         0.002513     -0.005130     -0.000015
     -1.54112      3.21462      9.03012         0.001074     -0.001157      0.003673
      9.55510     -0.67340      2.14627         0.001809     -0.003172      0.002914
      7.58403     -4.30173      9.02190         0.003070     -0.002911     -0.004385
      7.75353      6.84648      2.15862         0.003339     -0.001032     -0.000321
      5.77819      3.18696      9.03041         0.003798     -0.004290      0.000997
      1.16714      1.77266      6.57753         0.001189     -0.002744      0.000698
     -0.82357     -1.89144     13.44905        -0.002656     -0.002596      0.003923
     -0.65297      9.31379      6.56928         0.007436     -0.000560      0.009887
     -2.61933      5.59746     13.42799        -0.000861     -0.002396     -0.009542
      8.49512      1.76910      6.60485         0.001918      0.000319      0.002595
      6.49929     -1.89657     13.45659        -0.003431      0.000227     -0.001918
      6.66904      9.27607      6.59650        -0.006192      0.000494      0.000057
      4.68974      5.63612     13.44412         0.002207      0.000562      0.000056
      2.37210      2.11836      0.28369         0.001483     -0.002278      0.001920
      0.41622     -1.55361      7.16790        -0.001537     -0.001890     -0.010314
      0.57419      9.62137      0.29601         0.004323     -0.002834     -0.002245
     -1.40620      5.98507      7.18044         0.006734     -0.001454     -0.004999
      9.70782      2.10275      0.30617        -0.002917     -0.002399      0.002952
      7.80462     -1.52891      7.19086        -0.009216     -0.003365      0.002802
      7.90106      9.62780      0.29716        -0.003012      0.001075      0.003395
      5.91625      5.96414      7.18806         0.002441     -0.000343     -0.001326
      3.84907     -1.55932      5.48899        -0.002744     -0.002105      0.020564
 -----------------------------------------------------------------------------------
    total drift:                                0.022238      0.061313      0.084358


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84789027 eV

  energy  without entropy=    -2156.84789027  energy(sigma->0) =    -2156.84789027

 d Force = 0.2527061E-03[ 0.971E-04, 0.408E-03]  d Energy = 0.2538126E-03-0.111E-05
 d Force =-0.1242651E+01[-0.124E+01,-0.124E+01]  d Ewald  =-0.1242654E+01 0.258E-05


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


    POTLOK:  cpu time      1.5756: real time      1.5812


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000254  1 .order   -0.000253   -0.000408   -0.000097
  (g-gl).g = 0.100E-02      g.g   = 0.939E-03  gl.gl    = 0.104E-02
 g(Force)  = 0.939E-03   g(Stress)= 0.000E+00 ortho     =-0.614E-04
 gamma     =   0.96865
 trial     =   0.46441
 opt step  =   0.60933  (harmonic =   0.60933) maximal distance =0.00150105
 next E    = -2156.847904   (d E  =  -0.00027)


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


    WAVPRE:  cpu time      0.0903: real time      0.2336
    FEWALD:  cpu time      0.0567: real time      0.1079
    ORTHCH:  cpu time      0.6655: real time      0.6692
    POTLOK:  cpu time      1.5753: real time      1.5810
    EDDIAG:  cpu time     81.6854: real time     82.0822
    CHARGE:  cpu time      0.2205: real time      0.2215
 writing wavefunctions
     LOOP+:  cpu time   2230.0240: real time   2248.8109


--------------------------------------- Ionic step       29  -------------------------------------------




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


    POTLOK:  cpu time      0.0562: real time      0.0566
    SETDIJ:  cpu time      1.5208: real time      1.5268
    TRIAL :  cpu time     83.8105: real time     84.2608
    CORREC:  cpu time     84.2371: real time     84.6387
    CHARGE:  cpu time      0.2202: real time      0.2211
    --------------------------------------------
      LOOP:  cpu time    169.8601: real time    170.7193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2078879E-02  (-0.1706150E-02)
 number of electron    1124.9999993 magnetization       3.0000001
 augmentation part      144.4782027 magnetization       2.2103384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.35329346
  -Hartree energ DENC   =    -27402.74413061
  -exchange      EXHF   =      4799.24278380
  -V(xc)+E(xc)   XCENC  =      1949.74238404
  PAW double counting   =    317058.62653974  -316228.07139835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.67258586
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84581054 eV

  energy without entropy =    -2156.84581054  energy(sigma->0) =    -2156.84581054
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0556
    SETDIJ:  cpu time      1.5229: real time      1.5284
    TRIAL :  cpu time     83.9405: real time     84.3518
    CORREC:  cpu time     84.5089: real time     84.9209
    CHARGE:  cpu time      0.2205: real time      0.2215
    --------------------------------------------
      LOOP:  cpu time    170.2492: real time    171.1023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1706152E-02  (-0.3187054E-03)
 number of electron    1124.9999993 magnetization       3.0000001
 augmentation part      144.4781544 magnetization       2.2103046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.35329346
  -Hartree energ DENC   =    -27402.98942008
  -exchange      EXHF   =      4799.24231429
  -V(xc)+E(xc)   XCENC  =      1949.74256016
  PAW double counting   =    317061.53312946  -316230.97697565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.42972157
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84751669 eV

  energy without entropy =    -2156.84751669  energy(sigma->0) =    -2156.84751669
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0555
    SETDIJ:  cpu time      1.5212: real time      1.5266
    TRIAL :  cpu time     83.7947: real time     84.2075
    CORREC:  cpu time     84.0290: real time     84.4382
    CHARGE:  cpu time      0.2213: real time      0.2225
    --------------------------------------------
      LOOP:  cpu time    169.6334: real time    170.4650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3187056E-03  (-0.5196079E-04)
 number of electron    1124.9999993 magnetization       3.0000001
 augmentation part      144.4781767 magnetization       2.2102860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.35329346
  -Hartree energ DENC   =    -27402.93332840
  -exchange      EXHF   =      4799.24141353
  -V(xc)+E(xc)   XCENC  =      1949.74175102
  PAW double counting   =    317064.19474227  -316233.63820206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.48480845
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84783539 eV

  energy without entropy =    -2156.84783539  energy(sigma->0) =    -2156.84783539
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0540: real time      0.0543
    SETDIJ:  cpu time      1.5229: real time      1.5282
    TRIAL :  cpu time     84.5172: real time     84.9380
    CORREC:  cpu time     84.3891: real time     84.8511
    CHARGE:  cpu time      0.2203: real time      0.2214
    --------------------------------------------
      LOOP:  cpu time    170.7154: real time    171.6179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5196072E-04  (-0.1137087E-04)
 number of electron    1124.9999993 magnetization       3.0000001
 augmentation part      144.4782081 magnetization       2.2102931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.35329346
  -Hartree energ DENC   =    -27402.92262696
  -exchange      EXHF   =      4799.24249247
  -V(xc)+E(xc)   XCENC  =      1949.74210067
  PAW double counting   =    317065.04795410  -316234.49054639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.49785795
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84788735 eV

  energy without entropy =    -2156.84788735  energy(sigma->0) =    -2156.84788735
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0564
    SETDIJ:  cpu time      1.5232: real time      1.5287
    TRIAL :  cpu time     83.8359: real time     84.2454
    CORREC:  cpu time     84.2183: real time     84.6272
    CHARGE:  cpu time      0.2215: real time      0.2228
    --------------------------------------------
      LOOP:  cpu time    169.8560: real time    170.6936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1137130E-04  (-0.3163045E-05)
 number of electron    1124.9999993 magnetization       3.0000001
 augmentation part      144.4782120 magnetization       2.2102976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.35329346
  -Hartree energ DENC   =    -27402.92990602
  -exchange      EXHF   =      4799.24324784
  -V(xc)+E(xc)   XCENC  =      1949.74243763
  PAW double counting   =    317065.18522292  -316234.62788364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.49161416
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84789872 eV

  energy without entropy =    -2156.84789872  energy(sigma->0) =    -2156.84789872
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0563
    SETDIJ:  cpu time      1.5224: real time      1.5285
    TRIAL :  cpu time     83.7853: real time     84.2002
    CORREC:  cpu time     84.1800: real time     84.6043
    CHARGE:  cpu time      0.2203: real time      0.2213
    --------------------------------------------
      LOOP:  cpu time    169.7651: real time    170.6251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3163164E-05  (-0.1244943E-05)
 number of electron    1124.9999993 magnetization       3.0000001
 augmentation part      144.4781987 magnetization       2.2102979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.35329346
  -Hartree energ DENC   =    -27402.92960884
  -exchange      EXHF   =      4799.24315731
  -V(xc)+E(xc)   XCENC  =      1949.74238757
  PAW double counting   =    317064.98749881  -316234.43015331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.49178014
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84790189 eV

  energy without entropy =    -2156.84790189  energy(sigma->0) =    -2156.84790189
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0554
    SETDIJ:  cpu time      1.5190: real time      1.5244
    TRIAL :  cpu time     83.8759: real time     84.3062
    CORREC:  cpu time     83.9218: real time     84.3367
    CHARGE:  cpu time      0.2210: real time      0.2219
    --------------------------------------------
      LOOP:  cpu time    169.6034: real time    170.4578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1245377E-05  (-0.7365012E-06)
 number of electron    1124.9999993 magnetization       3.0000001
 augmentation part      144.4781890 magnetization       2.2102973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.35329346
  -Hartree energ DENC   =    -27402.92899479
  -exchange      EXHF   =      4799.24303048
  -V(xc)+E(xc)   XCENC  =      1949.74232985
  PAW double counting   =    317064.67265274  -316234.11524361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.49227450
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84790313 eV

  energy without entropy =    -2156.84790313  energy(sigma->0) =    -2156.84790313
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0572
    SETDIJ:  cpu time      1.5221: real time      1.5274
    TRIAL :  cpu time     83.8644: real time     84.3007
    CORREC:  cpu time     83.9790: real time     84.3929
    EDDIAG:  cpu time     82.2462: real time     82.6465
    CHARGE:  cpu time      0.2445: real time      0.2456
    --------------------------------------------
      LOOP:  cpu time    251.9245: real time    253.1838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7361841E-06  (-0.6374369E-06)
 number of electron    1124.9999993 magnetization       3.0000001
 augmentation part      144.4781857 magnetization       2.2102964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.35329346
  -Hartree energ DENC   =    -27402.92929983
  -exchange      EXHF   =      4799.24288426
  -V(xc)+E(xc)   XCENC  =      1949.74232450
  PAW double counting   =    317064.52452367  -316233.96711825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.49191841
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84790387 eV

  energy without entropy =    -2156.84790387  energy(sigma->0) =    -2156.84790387
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9784


 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  -6.4487       2  -6.3495       3  -6.4375       4  -6.3628       5  -6.4132
       6  -6.3719       7  -6.3746       8  -6.3861       9  -6.4154      10  -6.3624
      11  -6.3864      12  -6.3625      13  -6.4151      14  -6.1794      15  -6.3964
      16  -6.4144      17 -69.3461      18 -69.4021      19 -69.3973      20 -69.3598
      21 -69.3955      22 -69.4009      23 -69.3797      24 -69.4126      25 -69.3855
      26 -69.4124      27 -69.3720      28 -69.4005      29 -69.3889      30 -69.4176
      31 -69.4208      32 -84.0334      33 -84.0511      34 -84.0268      35 -84.0452
      36 -84.0291      37 -84.0142      38 -84.0189      39 -84.0059      40 -84.0124
      41 -84.0293      42 -84.0269      43 -84.0131      44 -83.8760      45 -84.0181
      46 -84.0328      47 -84.0152      48 -83.9935      49 -83.9721      50 -84.0190
      51 -84.0300      52 -84.0243      53 -83.9551      54 -84.0076      55 -84.0206
      56 -84.0264      57 -84.0292      58 -84.0384      59 -84.0112      60 -84.0059
      61 -83.9994      62 -84.0255      63 -84.0161      64 -83.6943      65 -83.6328
      66 -83.6810      67 -83.6974      68 -83.6868      69 -83.6743      70 -83.6872
      71 -83.6719      72 -83.6866      73 -83.6679      74 -83.7072      75 -83.6889
      76 -83.6856      77 -83.6620      78 -83.6769      79 -83.6779      80 -64.7122
      81 -64.7579      82 -64.7546      83 -64.7496      84 -64.6491      85 -64.7622
      86 -64.7697      87 -64.7462      88 -64.7628      89 -64.7636      90 -64.7692
      91 -64.7463      92 -64.7592      93 -64.7513      94 -64.7594      95 -64.7408
      96 -65.5778      97 -65.5348      98 -65.5705      99 -65.5815     100 -65.5691
     101 -65.5624     102 -65.5635     103 -65.5691     104 -65.5766     105 -65.5614
     106 -65.6193     107 -65.5673     108 -65.5689     109 -65.5441     110 -65.5739
     111 -65.5758     112 -64.6417     113 -64.7011     114 -64.6481     115 -64.6432
     116 -64.6551     117 -64.6215     118 -64.6314     119 -64.6525     120 -64.6506
     121 -64.6556     122 -64.6540     123 -64.6530     124 -64.6393     125 -64.6259
     126 -64.6508     127 -64.6427     128 -65.4828     129 -65.4352     130 -65.4533
     131 -65.4632     132 -65.4448     133 -65.4337     134 -65.4507     135 -65.4358
     136 -65.4460     137 -65.4410     138 -65.4778     139 -65.4567     140 -65.4586
     141 -65.4364     142 -65.4206     143 -65.4394     144 -64.7120     145 -64.3765
     146 -64.4252     147 -64.4320     148 -64.4281     149 -64.4085     150 -64.4238
     151 -64.4123     152 -64.4280     153 -64.4101     154 -64.4696     155 -64.4228
     156 -64.4243     157 -64.3989     158 -64.4352     159 -64.4177     160 -65.4579
     161 -65.4728     162 -65.4458     163 -65.4317     164 -65.4405     165 -65.4326
     166 -65.4278     167 -65.4362     168 -65.4628     169 -65.4395     170 -65.4423
     171 -65.4282     172 -65.4062     173 -65.4165     174 -65.4455     175 -65.4369
     176 -64.3998     177 -64.3887     178 -64.6948     179 -64.4039     180 -64.3984
     181 -64.3783     182 -64.4008     183 -64.3914     184 -64.4620     185 -64.3738
     186 -64.3948     187 -64.3943     188 -64.4015     189 -64.3870     190 -64.3938
     191 -64.3879     192 -65.5404     193 -65.5364     194 -65.5264     195 -65.5252
     196 -65.5247     197 -65.5115     198 -65.5258     199 -65.5167     200 -65.5340
     201 -65.5703     202 -65.5274     203 -65.5186     204 -65.5210     205 -65.4505
     206 -65.5165     207 -65.5312     208 -41.6617



 E-fermi :  -0.8823     XC(G=0):  -6.7120     alpha+bet : -9.1957

 Fermi energy:        -1.5387131205

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7909      1.00000
      2     -23.7653      1.00000
      3     -23.7534      1.00000
      4     -23.7500      1.00000
      5     -23.6395      1.00000
      6     -23.6283      1.00000
      7     -23.6139      1.00000
      8     -23.6124      1.00000
      9     -23.3744      1.00000
     10     -23.3432      1.00000
     11     -23.3373      1.00000
     12     -23.3172      1.00000
     13     -23.3054      1.00000
     14     -23.2867      1.00000
     15     -23.2711      1.00000
     16     -23.2528      1.00000
     17     -23.0718      1.00000
     18     -23.0453      1.00000
     19     -23.0338      1.00000
     20     -23.0214      1.00000
     21     -23.0189      1.00000
     22     -23.0119      1.00000
     23     -22.9994      1.00000
     24     -22.9956      1.00000
     25     -22.9929      1.00000
     26     -22.9802      1.00000
     27     -22.9612      1.00000
     28     -22.9579      1.00000
     29     -22.6278      1.00000
     30     -22.5921      1.00000
     31     -22.5774      1.00000
     32     -22.5539      1.00000
     33     -22.4580      1.00000
     34     -22.3882      1.00000
     35     -22.3732      1.00000
     36     -22.3572      1.00000
     37     -22.3521      1.00000
     38     -22.3299      1.00000
     39     -22.3179      1.00000
     40     -22.3112      1.00000
     41     -22.2993      1.00000
     42     -22.2987      1.00000
     43     -22.2785      1.00000
     44     -22.2683      1.00000
     45     -21.8531      1.00000
     46     -21.8522      1.00000
     47     -21.8328      1.00000
     48     -21.8269      1.00000
     49     -21.8251      1.00000
     50     -21.8247      1.00000
     51     -21.8227      1.00000
     52     -21.8201      1.00000
     53     -21.8140      1.00000
     54     -21.8125      1.00000
     55     -21.8113      1.00000
     56     -21.8101      1.00000
     57     -21.8029      1.00000
     58     -21.8024      1.00000
     59     -21.7997      1.00000
     60     -21.7968      1.00000
     61     -21.7962      1.00000
     62     -21.7926      1.00000
     63     -21.7824      1.00000
     64     -21.7791      1.00000
     65     -21.7398      1.00000
     66     -21.5481      1.00000
     67     -21.5054      1.00000
     68     -21.4903      1.00000
     69     -21.4876      1.00000
     70     -21.4687      1.00000
     71     -21.4145      1.00000
     72     -21.4050      1.00000
     73     -21.3926      1.00000
     74     -21.3733      1.00000
     75     -21.3725      1.00000
     76     -21.3610      1.00000
     77     -21.3570      1.00000
     78     -21.3542      1.00000
     79     -21.3485      1.00000
     80     -21.2659      1.00000
     81     -21.2352      1.00000
     82     -21.1788      1.00000
     83     -21.1391      1.00000
     84     -21.1210      1.00000
     85     -21.1015      1.00000
     86     -21.0977      1.00000
     87     -21.0804      1.00000
     88     -21.0620      1.00000
     89     -21.0599      1.00000
     90     -21.0449      1.00000
     91     -21.0361      1.00000
     92     -21.0204      1.00000
     93     -21.0053      1.00000
     94     -20.9975      1.00000
     95     -20.9908      1.00000
     96     -20.9872      1.00000
     97     -20.9836      1.00000
     98     -20.9771      1.00000
     99     -20.9626      1.00000
    100     -20.9521      1.00000
    101     -20.9514      1.00000
    102     -20.9453      1.00000
    103     -20.9391      1.00000
    104     -20.9357      1.00000
    105     -20.9323      1.00000
    106     -20.9279      1.00000
    107     -20.9214      1.00000
    108     -20.9208      1.00000
    109     -20.9011      1.00000
    110     -20.8967      1.00000
    111     -20.8852      1.00000
    112     -20.8577      1.00000
    113     -20.7712      1.00000
    114     -20.7462      1.00000
    115     -20.7394      1.00000
    116     -20.7336      1.00000
    117     -20.7268      1.00000
    118     -20.7218      1.00000
    119     -20.7166      1.00000
    120     -20.7109      1.00000
    121     -20.6417      1.00000
    122     -20.5559      1.00000
    123     -20.5525      1.00000
    124     -20.5507      1.00000
    125     -20.5494      1.00000
    126     -20.5467      1.00000
    127     -20.5416      1.00000
    128     -20.5366      1.00000
    129     -13.7363      1.00000
    130     -13.7200      1.00000
    131     -13.7127      1.00000
    132     -13.7070      1.00000
    133     -13.7036      1.00000
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    730      11.4361      0.00000
    731      11.4755      0.00000
    732      11.4849      0.00000
    733      11.4961      0.00000
    734      11.4975      0.00000
    735      11.5348      0.00000
    736      11.5567      0.00000
    737      11.5725      0.00000
    738      11.5801      0.00000
    739      11.5970      0.00000
    740      11.6099      0.00000
    741      11.6217      0.00000
    742      11.6373      0.00000
    743      11.6571      0.00000
    744      11.6669      0.00000
    745      11.6815      0.00000
    746      11.6919      0.00000
    747      11.6940      0.00000
    748      11.7000      0.00000
    749      11.7215      0.00000
    750      11.7366      0.00000
    751      11.7424      0.00000
    752      11.7506      0.00000
    753      11.7912      0.00000
    754      11.8080      0.00000
    755      11.8170      0.00000
    756      11.8272      0.00000
    757      11.8435      0.00000
    758      11.8477      0.00000
    759      11.8778      0.00000
    760      11.8844      0.00000
    761      11.9086      0.00000
    762      11.9233      0.00000
    763      11.9293      0.00000
    764      11.9399      0.00000
    765      11.9462      0.00000
    766      11.9742      0.00000
    767      11.9944      0.00000
    768      12.0078      0.00000
 Fermi energy:        -0.8822626982

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7901      1.00000
      2     -23.7644      1.00000
      3     -23.7521      1.00000
      4     -23.7496      1.00000
      5     -23.6394      1.00000
      6     -23.6271      1.00000
      7     -23.6135      1.00000
      8     -23.6108      1.00000
      9     -23.3728      1.00000
     10     -23.3421      1.00000
     11     -23.3360      1.00000
     12     -23.3166      1.00000
     13     -23.3040      1.00000
     14     -23.2852      1.00000
     15     -23.2700      1.00000
     16     -23.2519      1.00000
     17     -23.0698      1.00000
     18     -23.0447      1.00000
     19     -23.0316      1.00000
     20     -23.0212      1.00000
     21     -23.0183      1.00000
     22     -23.0117      1.00000
     23     -22.9984      1.00000
     24     -22.9946      1.00000
     25     -22.9924      1.00000
     26     -22.9782      1.00000
     27     -22.9607      1.00000
     28     -22.9551      1.00000
     29     -22.6256      1.00000
     30     -22.5911      1.00000
     31     -22.5752      1.00000
     32     -22.5534      1.00000
     33     -22.4565      1.00000
     34     -22.3872      1.00000
     35     -22.3716      1.00000
     36     -22.3568      1.00000
     37     -22.3503      1.00000
     38     -22.3288      1.00000
     39     -22.3165      1.00000
     40     -22.3099      1.00000
     41     -22.2983      1.00000
     42     -22.2977      1.00000
     43     -22.2771      1.00000
     44     -22.2669      1.00000
     45     -21.8529      1.00000
     46     -21.8522      1.00000
     47     -21.8340      1.00000
     48     -21.8268      1.00000
     49     -21.8251      1.00000
     50     -21.8239      1.00000
     51     -21.8225      1.00000
     52     -21.8200      1.00000
     53     -21.8139      1.00000
     54     -21.8124      1.00000
     55     -21.8113      1.00000
     56     -21.8100      1.00000
     57     -21.8027      1.00000
     58     -21.8023      1.00000
     59     -21.7995      1.00000
     60     -21.7968      1.00000
     61     -21.7959      1.00000
     62     -21.7915      1.00000
     63     -21.7811      1.00000
     64     -21.7789      1.00000
     65     -21.7369      1.00000
     66     -21.5462      1.00000
     67     -21.5044      1.00000
     68     -21.4890      1.00000
     69     -21.4855      1.00000
     70     -21.4673      1.00000
     71     -21.4138      1.00000
     72     -21.4044      1.00000
     73     -21.3919      1.00000
     74     -21.3731      1.00000
     75     -21.3720      1.00000
     76     -21.3609      1.00000
     77     -21.3569      1.00000
     78     -21.3538      1.00000
     79     -21.3484      1.00000
     80     -21.2593      1.00000
     81     -21.2207      1.00000
     82     -21.1542      1.00000
     83     -21.1353      1.00000
     84     -21.1182      1.00000
     85     -21.0940      1.00000
     86     -21.0826      1.00000
     87     -21.0711      1.00000
     88     -21.0548      1.00000
     89     -21.0517      1.00000
     90     -21.0369      1.00000
     91     -21.0161      1.00000
     92     -21.0083      1.00000
     93     -21.0013      1.00000
     94     -20.9946      1.00000
     95     -20.9858      1.00000
     96     -20.9828      1.00000
     97     -20.9808      1.00000
     98     -20.9683      1.00000
     99     -20.9599      1.00000
    100     -20.9511      1.00000
    101     -20.9494      1.00000
    102     -20.9419      1.00000
    103     -20.9377      1.00000
    104     -20.9324      1.00000
    105     -20.9282      1.00000
    106     -20.9226      1.00000
    107     -20.9131      1.00000
    108     -20.8982      1.00000
    109     -20.8904      1.00000
    110     -20.8859      1.00000
    111     -20.8822      1.00000
    112     -20.7485      1.00000
    113     -20.7403      1.00000
    114     -20.7349      1.00000
    115     -20.7273      1.00000
    116     -20.7220      1.00000
    117     -20.7193      1.00000
    118     -20.7165      1.00000
    119     -20.7117      1.00000
    120     -20.6848      1.00000
    121     -20.5829      1.00000
    122     -20.5559      1.00000
    123     -20.5525      1.00000
    124     -20.5507      1.00000
    125     -20.5494      1.00000
    126     -20.5467      1.00000
    127     -20.5416      1.00000
    128     -20.5366      1.00000
    129     -13.7362      1.00000
    130     -13.7201      1.00000
    131     -13.7126      1.00000
    132     -13.7070      1.00000
    133     -13.7036      1.00000
    134     -13.7027      1.00000
    135     -13.6990      1.00000
    136     -13.6970      1.00000
    137     -13.6869      1.00000
    138     -13.6840      1.00000
    139     -13.6801      1.00000
    140     -13.6783      1.00000
    141     -13.6777      1.00000
    142     -13.6774      1.00000
    143     -13.6754      1.00000
    144     -13.6668      1.00000
    145     -13.6652      1.00000
    146     -13.6641      1.00000
    147     -13.6636      1.00000
    148     -13.6589      1.00000
    149     -13.6571      1.00000
    150     -13.6565      1.00000
    151     -13.6548      1.00000
    152     -13.6508      1.00000
    153     -13.6499      1.00000
    154     -13.6446      1.00000
    155     -13.6405      1.00000
    156     -13.6369      1.00000
    157     -13.6346      1.00000
    158     -13.6329      1.00000
    159     -13.6317      1.00000
    160     -13.6307      1.00000
    161     -13.6295      1.00000
    162     -13.6286      1.00000
    163     -13.6261      1.00000
    164     -13.6182      1.00000
    165     -13.6143      1.00000
    166     -13.6052      1.00000
    167     -13.6029      1.00000
    168     -13.5931      1.00000
    169     -13.5885      1.00000
    170     -13.5852      1.00000
    171     -13.5804      1.00000
    172     -13.5784      1.00000
    173     -13.5716      1.00000
    174     -13.4800      1.00000
    175     -13.4571      1.00000
    176     -13.4101      1.00000
    177     -11.7963      1.00000
    178     -11.6812      1.00000
    179     -11.6135      1.00000
    180     -11.5762      1.00000
    181     -11.1959      1.00000
    182     -11.1902      1.00000
    183     -11.0670      1.00000
    184     -11.0633      1.00000
    185     -11.0197      1.00000
    186     -10.9423      1.00000
    187     -10.9356      1.00000
    188     -10.8957      1.00000
    189     -10.8900      1.00000
    190     -10.8283      1.00000
    191     -10.7909      1.00000
    192     -10.7303      1.00000
    193     -10.3890      1.00000
    194     -10.3587      1.00000
    195     -10.3121      1.00000
    196     -10.2936      1.00000
    197     -10.2607      1.00000
    198     -10.2225      1.00000
    199     -10.1781      1.00000
    200     -10.1458      1.00000
    201     -10.0646      1.00000
    202     -10.0427      1.00000
    203     -10.0128      1.00000
    204     -10.0079      1.00000
    205      -9.4602      1.00000
    206      -9.2730      1.00000
    207      -9.1458      1.00000
    208      -9.1379      1.00000
    209      -9.1186      1.00000
    210      -9.0899      1.00000
    211      -9.0817      1.00000
    212      -9.0794      1.00000
    213      -9.0690      1.00000
    214      -9.0196      1.00000
    215      -9.0031      1.00000
    216      -8.8882      1.00000
    217      -8.8490      1.00000
    218      -8.7033      1.00000
    219      -8.6525      1.00000
    220      -8.6239      1.00000
    221      -8.4800      1.00000
    222      -8.4065      1.00000
    223      -8.3064      1.00000
    224      -8.2601      1.00000
    225      -8.2319      1.00000
    226      -8.2217      1.00000
    227      -8.2140      1.00000
    228      -8.2015      1.00000
    229      -8.1928      1.00000
    230      -8.1823      1.00000
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    232      -8.1513      1.00000
    233      -8.1038      1.00000
    234      -8.0912      1.00000
    235      -8.0813      1.00000
    236      -8.0683      1.00000
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    238      -8.0167      1.00000
    239      -7.9978      1.00000
    240      -7.9643      1.00000
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    242      -7.9506      1.00000
    243      -7.8931      1.00000
    244      -7.8387      1.00000
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    256      -7.2102      1.00000
    257      -7.0405      1.00000
    258      -7.0320      1.00000
    259      -7.0226      1.00000
    260      -7.0118      1.00000
    261      -7.0010      1.00000
    262      -6.9920      1.00000
    263      -6.9866      1.00000
    264      -6.9723      1.00000
    265      -6.9694      1.00000
    266      -6.9508      1.00000
    267      -6.9296      1.00000
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    542      -2.3436      1.00000
    543      -2.3159      1.00000
    544      -2.3000      1.00000
    545      -2.2731      1.00000
    546      -2.2200      1.00000
    547      -2.1934      1.00000
    548      -2.1793      1.00000
    549      -2.1582      1.00000
    550      -2.1216      1.00000
    551      -2.1196      1.00000
    552      -2.1121      1.00000
    553      -2.1089      1.00000
    554      -2.0994      1.00000
    555      -2.0915      1.00000
    556      -2.0649      1.00000
    557      -2.0540      1.00000
    558      -2.0228      1.00000
    559      -2.0107      1.00000
    560      -1.9855      1.00000
    561      -1.1212      1.00000
    562       4.4140      0.00000
    563       4.9290      0.00000
    564       5.0242      0.00000
    565       5.2400      0.00000
    566       5.5102      0.00000
    567       6.7373      0.00000
    568       6.7817      0.00000
    569       6.7877      0.00000
    570       6.8202      0.00000
    571       6.8391      0.00000
    572       6.9327      0.00000
    573       7.0169      0.00000
    574       7.0277      0.00000
    575       7.1015      0.00000
    576       7.1408      0.00000
    577       7.1725      0.00000
    578       7.2309      0.00000
    579       7.5222      0.00000
    580       7.8760      0.00000
    581       8.0096      0.00000
    582       8.0262      0.00000
    583       8.0424      0.00000
    584       8.0496      0.00000
    585       8.0714      0.00000
    586       8.1110      0.00000
    587       8.1751      0.00000
    588       8.2056      0.00000
    589       8.2542      0.00000
    590       8.2725      0.00000
    591       8.3128      0.00000
    592       8.4034      0.00000
    593       8.4705      0.00000
    594       8.4752      0.00000
    595       8.5159      0.00000
    596       8.5948      0.00000
    597       8.6871      0.00000
    598       8.7066      0.00000
    599       8.7261      0.00000
    600       8.7677      0.00000
    601       8.7765      0.00000
    602       8.8044      0.00000
    603       8.8628      0.00000
    604       8.8735      0.00000
    605       8.8934      0.00000
    606       8.9095      0.00000
    607       8.9111      0.00000
    608       8.9250      0.00000
    609       8.9580      0.00000
    610       8.9820      0.00000
    611       9.0192      0.00000
    612       9.0301      0.00000
    613       9.0330      0.00000
    614       9.0528      0.00000
    615       9.0694      0.00000
    616       9.0770      0.00000
    617       9.1026      0.00000
    618       9.1282      0.00000
    619       9.1521      0.00000
    620       9.1548      0.00000
    621       9.2271      0.00000
    622       9.2370      0.00000
    623       9.2471      0.00000
    624       9.2707      0.00000
    625       9.2835      0.00000
    626       9.3301      0.00000
    627       9.3520      0.00000
    628       9.3675      0.00000
    629       9.3735      0.00000
    630       9.3988      0.00000
    631       9.4092      0.00000
    632       9.4286      0.00000
    633       9.4329      0.00000
    634       9.4538      0.00000
    635       9.4773      0.00000
    636       9.5027      0.00000
    637       9.5293      0.00000
    638       9.5320      0.00000
    639       9.5630      0.00000
    640       9.5804      0.00000
    641       9.6051      0.00000
    642       9.6073      0.00000
    643       9.6303      0.00000
    644       9.6433      0.00000
    645       9.6717      0.00000
    646       9.7607      0.00000
    647       9.7852      0.00000
    648       9.7922      0.00000
    649       9.8318      0.00000
    650       9.8581      0.00000
    651       9.8753      0.00000
    652       9.9022      0.00000
    653       9.9086      0.00000
    654       9.9176      0.00000
    655       9.9628      0.00000
    656       9.9873      0.00000
    657       9.9978      0.00000
    658      10.0094      0.00000
    659      10.0383      0.00000
    660      10.0555      0.00000
    661      10.0613      0.00000
    662      10.0737      0.00000
    663      10.0893      0.00000
    664      10.1108      0.00000
    665      10.1305      0.00000
    666      10.1568      0.00000
    667      10.1649      0.00000
    668      10.1860      0.00000
    669      10.1949      0.00000
    670      10.2236      0.00000
    671      10.2273      0.00000
    672      10.2462      0.00000
    673      10.2646      0.00000
    674      10.2708      0.00000
    675      10.2876      0.00000
    676      10.3282      0.00000
    677      10.3503      0.00000
    678      10.3629      0.00000
    679      10.3899      0.00000
    680      10.3987      0.00000
    681      10.4393      0.00000
    682      10.4531      0.00000
    683      10.4630      0.00000
    684      10.5094      0.00000
    685      10.5266      0.00000
    686      10.5707      0.00000
    687      10.5782      0.00000
    688      10.5842      0.00000
    689      10.6313      0.00000
    690      10.6381      0.00000
    691      10.6578      0.00000
    692      10.6659      0.00000
    693      10.6875      0.00000
    694      10.6931      0.00000
    695      10.7004      0.00000
    696      10.7458      0.00000
    697      10.7589      0.00000
    698      10.7791      0.00000
    699      10.8590      0.00000
    700      10.8815      0.00000
    701      10.8977      0.00000
    702      10.9000      0.00000
    703      10.9156      0.00000
    704      10.9449      0.00000
    705      10.9603      0.00000
    706      10.9683      0.00000
    707      10.9777      0.00000
    708      11.0051      0.00000
    709      11.0299      0.00000
    710      11.0475      0.00000
    711      11.0896      0.00000
    712      11.1122      0.00000
    713      11.1313      0.00000
    714      11.1356      0.00000
    715      11.1490      0.00000
    716      11.1660      0.00000
    717      11.2013      0.00000
    718      11.2226      0.00000
    719      11.2323      0.00000
    720      11.2390      0.00000
    721      11.2573      0.00000
    722      11.2855      0.00000
    723      11.3299      0.00000
    724      11.3501      0.00000
    725      11.3763      0.00000
    726      11.3930      0.00000
    727      11.4037      0.00000
    728      11.4117      0.00000
    729      11.4151      0.00000
    730      11.4484      0.00000
    731      11.4765      0.00000
    732      11.4868      0.00000
    733      11.4983      0.00000
    734      11.5021      0.00000
    735      11.5364      0.00000
    736      11.5613      0.00000
    737      11.5784      0.00000
    738      11.5832      0.00000
    739      11.6016      0.00000
    740      11.6138      0.00000
    741      11.6246      0.00000
    742      11.6404      0.00000
    743      11.6607      0.00000
    744      11.6700      0.00000
    745      11.6859      0.00000
    746      11.6941      0.00000
    747      11.6965      0.00000
    748      11.7026      0.00000
    749      11.7305      0.00000
    750      11.7401      0.00000
    751      11.7444      0.00000
    752      11.7565      0.00000
    753      11.7931      0.00000
    754      11.8108      0.00000
    755      11.8216      0.00000
    756      11.8289      0.00000
    757      11.8472      0.00000
    758      11.8579      0.00000
    759      11.8803      0.00000
    760      11.8860      0.00000
    761      11.9102      0.00000
    762      11.9256      0.00000
    763      11.9305      0.00000
    764      11.9445      0.00000
    765      11.9488      0.00000
    766      11.9791      0.00000
    767      11.9949      0.00000
    768      12.0155      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
-14.252  -0.001  -0.016 -13.506  -0.001  -0.015   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.276  -0.015  -0.003 -13.527   0.001   0.001
-13.506  -0.001  -0.015 -12.794  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.527  -0.013  -0.003 -12.814   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.252  -0.001  -0.016 -13.505  -0.001  -0.015   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.276  -0.015  -0.003 -13.527   0.001   0.001
-13.505  -0.001  -0.015 -12.794  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.527  -0.013  -0.003 -12.814   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.881   0.051  -0.153  -0.835  -0.054   0.138   0.018   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.051   2.757  -0.025  -0.054  -0.727   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.153  -0.025   2.625   0.138   0.021  -0.601   0.024   0.004  -0.009  -0.005  -0.010  -0.027   0.009
 -0.835  -0.054   0.138   0.792   0.057  -0.122  -0.028   0.001  -0.007  -0.002  -0.015   0.004   0.007
 -0.054  -0.727   0.021   0.057   0.701  -0.017   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.138   0.021  -0.601  -0.122  -0.017   0.583  -0.036   0.001   0.008   0.004   0.008   0.023  -0.007
  0.018  -0.052   0.024  -0.028   0.077  -0.036   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.009  -0.007   0.005   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.007   0.010  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.013
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.011
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.022
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.409   0.476   0.000   0.884
   19        0.408   0.476   0.000   0.884
   20        0.410   0.479   0.000   0.889
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.477   0.000   0.886
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.477   0.000   0.886
   27        0.410   0.478   0.000   0.888
   28        0.408   0.475   0.000   0.883
   29        0.408   0.476   0.000   0.884
   30        0.408   0.475   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.044   0.000   1.714
   33        0.668   1.042   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.668   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.714
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.043   0.000   1.712
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.714
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.670   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.045   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.045   0.000   1.716
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.671   1.044   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.715
   64        0.675   1.050   0.000   1.724
   65        0.673   1.046   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.715
   77        0.672   1.043   0.000   1.715
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.700   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.699   0.000   5.250
   89        1.551   3.699   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.740   0.000   5.292
   97        1.552   3.738   0.000   5.290
   98        1.551   3.734   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.287
  108        1.551   3.735   0.000   5.286
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.284
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.552   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.257
  116        1.551   3.705   0.000   5.256
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.705   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.754   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.305
  144        1.558   3.635   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.554   3.691   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.732   0.000   5.288
  163        1.554   3.731   0.000   5.286
  164        1.555   3.733   0.000   5.288
  165        1.555   3.734   0.000   5.288
  166        1.555   3.734   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.253
  178        1.557   3.641   0.000   5.198
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.251
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.252
  185        1.554   3.701   0.000   5.256
  186        1.554   3.698   0.000   5.252
  187        1.554   3.700   0.000   5.253
  188        1.553   3.698   0.000   5.251
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.741   0.000   5.294
  196        1.553   3.740   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.741   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.553   3.743   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.304
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.690   5.980   7.124
--------------------------------------------------
tot        237.899 629.219   6.422 873.540



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45       -0.000  -0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.064
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.198   2.644   2.880

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    151.9398: real time    152.7080
    FORNL :  cpu time      0.6769: real time      0.6799
    STRESS:  cpu time      2.0315: real time      2.0422
    FORCOR:  cpu time      0.0305: real time      0.0306
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14296.23339-13303.41750-14469.36438   378.46677  -309.21463   960.19517
  Hartree  8856.02427  9796.62066  8750.28361   244.52024  -203.65567   753.20150
  E(xc)   -3237.59231 -3234.00650 -3237.03955    -1.08400     0.18844     0.07621
  Local  -10620.58896-12528.75718-10326.75833  -625.11496   514.55222 -1710.18505
  n-local  -222.21108  -279.22581  -247.63161    13.74313    -0.61617    -1.54668
  augment   747.40129   752.22026   751.02381    -2.14759     0.33316    -0.56391
  Kinetic 19503.39372 19513.47975 19523.33079    -1.53302    13.82702    -1.53635
  Fock    -3108.59537 -3102.97826 -3108.35294    -1.15372    -1.17433     0.35312
  -------------------------------------------------------------------------------------
  Total     -78.49536   -86.15811   -64.60214     5.69686    14.24005    -0.00599
  in kB     -41.49584   -45.54668   -34.15132     3.01159     7.52787    -0.00317
  external pressure =      -40.40 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
 -----------------------------------------------------------------------------------------------
   0.431E+01 -.228E+02 0.348E+02   -.457E+01 0.226E+02 -.343E+02   0.211E+00 0.161E+00 -.405E+00
   -.117E+01 -.137E+02 0.243E+02   0.862E+00 0.133E+02 -.239E+02   0.243E+00 0.322E+00 -.341E+00
   -.614E+01 0.131E+02 0.428E+02   0.600E+01 -.135E+02 -.421E+02   0.106E+00 0.311E+00 -.509E+00
   0.106E+01 -.119E+02 0.366E+02   -.133E+01 0.115E+02 -.360E+02   0.212E+00 0.305E+00 -.456E+00
   0.125E+01 -.122E+02 0.363E+02   -.151E+01 0.119E+02 -.358E+02   0.209E+00 0.248E+00 -.437E+00
   0.367E+01 -.723E+01 0.299E+02   -.395E+01 0.692E+01 -.294E+02   0.214E+00 0.242E+00 -.432E+00
   0.554E+01 -.549E+01 0.352E+02   -.586E+01 0.516E+01 -.346E+02   0.249E+00 0.263E+00 -.436E+00
   0.306E+01 -.929E+01 0.342E+02   -.337E+01 0.898E+01 -.336E+02   0.242E+00 0.251E+00 -.436E+00
   0.917E+00 0.590E+01 -.339E+02   -.697E+00 -.554E+01 0.333E+02   -.175E+00 -.287E+00 0.485E+00
   0.248E+00 0.103E+02 -.345E+02   -.306E-01 -.997E+01 0.339E+02   -.168E+00 -.240E+00 0.437E+00
   -.361E+01 0.153E+02 -.336E+02   0.385E+01 -.149E+02 0.330E+02   -.186E+00 -.266E+00 0.476E+00
   -.172E+01 0.971E+01 -.314E+02   0.201E+01 -.938E+01 0.309E+02   -.226E+00 -.259E+00 0.424E+00
   -.534E+01 0.349E+01 -.310E+02   0.565E+01 -.317E+01 0.304E+02   -.244E+00 -.244E+00 0.442E+00
   -.171E+02 0.207E+02 -.707E+02   0.171E+02 -.202E+02 0.697E+02   0.362E-02 -.391E+00 0.803E+00
   -.568E+00 0.123E+02 -.351E+02   0.886E+00 -.120E+02 0.345E+02   -.245E+00 -.267E+00 0.445E+00
   -.327E+01 0.695E+01 -.328E+02   0.354E+01 -.662E+01 0.323E+02   -.209E+00 -.258E+00 0.422E+00
   -.168E+02 -.381E+01 -.632E+01   0.157E+02 0.355E+01 0.547E+01   0.111E+01 0.292E+00 0.868E+00
   -.141E+02 -.746E+01 -.545E+01   0.132E+02 0.670E+01 0.464E+01   0.951E+00 0.845E+00 0.848E+00
   -.140E+02 -.691E+01 -.562E+01   0.131E+02 0.610E+01 0.486E+01   0.912E+00 0.892E+00 0.796E+00
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   0.129E+02 0.116E+02 -.150E+03   -.176E+02 -.123E+02 0.174E+03   0.384E+01 0.543E+00 -.197E+02
   0.124E+02 0.126E+02 -.152E+03   -.175E+02 -.134E+02 0.176E+03   0.407E+01 0.688E+00 -.199E+02
   -.387E+00 -.188E+02 0.154E+03   0.532E+01 0.196E+02 -.179E+03   -.400E+01 -.656E+00 0.197E+02
   -.707E+01 -.105E+02 0.149E+03   0.117E+02 0.114E+02 -.174E+03   -.376E+01 -.741E+00 0.198E+02
   -.114E+02 -.519E+01 0.154E+03   0.165E+02 0.593E+01 -.178E+03   -.419E+01 -.609E+00 0.198E+02
   -.926E+01 -.984E+01 0.155E+03   0.138E+02 0.105E+02 -.180E+03   -.372E+01 -.526E+00 0.201E+02
   -.271E+02 -.207E+02 0.159E+03   0.320E+02 0.214E+02 -.184E+03   -.396E+01 -.569E+00 0.201E+02
   -.896E+01 -.969E+01 0.150E+03   0.135E+02 0.105E+02 -.175E+03   -.367E+01 -.648E+00 0.198E+02
   -.101E+02 -.886E+01 0.153E+03   0.150E+02 0.968E+01 -.178E+03   -.393E+01 -.660E+00 0.196E+02
   -.113E+02 -.104E+02 0.153E+03   0.163E+02 0.111E+02 -.177E+03   -.406E+01 -.520E+00 0.198E+02
   -.111E+03 0.430E+02 -.387E+01   0.131E+03 -.495E+02 0.727E+01   -.163E+02 0.530E+01 -.275E+01
   -.112E+03 0.424E+02 -.721E+01   0.132E+03 -.487E+02 0.106E+02   -.162E+02 0.515E+01 -.277E+01
   -.658E+02 0.126E+03 0.479E+02   0.867E+02 -.131E+03 -.446E+02   -.171E+02 0.439E+01 -.273E+01
   -.114E+03 0.465E+02 -.441E+01   0.134E+03 -.533E+02 0.791E+01   -.162E+02 0.549E+01 -.283E+01
   -.113E+03 0.437E+02 -.204E+01   0.133E+03 -.500E+02 0.517E+01   -.163E+02 0.516E+01 -.252E+01
   -.112E+03 0.453E+02 -.676E+01   0.132E+03 -.518E+02 0.102E+02   -.163E+02 0.533E+01 -.275E+01
   -.114E+03 0.484E+02 -.211E+01   0.134E+03 -.551E+02 0.543E+01   -.165E+02 0.542E+01 -.268E+01
   -.110E+03 0.450E+02 -.460E+01   0.130E+03 -.515E+02 0.798E+01   -.163E+02 0.535E+01 -.273E+01
   0.120E+03 -.501E+02 0.166E+02   -.141E+03 0.560E+02 -.191E+02   0.166E+02 -.486E+01 0.203E+01
   0.114E+03 -.384E+02 0.251E+01   -.134E+03 0.446E+02 -.558E+01   0.164E+02 -.507E+01 0.248E+01
   0.112E+03 -.435E+02 0.367E+01   -.132E+03 0.499E+02 -.695E+01   0.163E+02 -.528E+01 0.265E+01
   0.111E+03 -.463E+02 0.398E+01   -.131E+03 0.527E+02 -.736E+01   0.163E+02 -.526E+01 0.274E+01
   0.111E+03 -.466E+02 0.699E+01   -.131E+03 0.530E+02 -.104E+02   0.163E+02 -.525E+01 0.277E+01
   0.109E+03 -.419E+02 0.428E+00   -.129E+03 0.487E+02 -.426E+01   0.161E+02 -.549E+01 0.309E+01
   0.113E+03 -.437E+02 0.337E+01   -.133E+03 0.500E+02 -.656E+01   0.163E+02 -.517E+01 0.258E+01
   0.112E+03 -.495E+02 0.392E+01   -.132E+03 0.560E+02 -.751E+01   0.163E+02 -.530E+01 0.291E+01
   -.715E+02 -.578E+02 0.774E+02   0.853E+02 0.644E+02 -.909E+02   -.113E+02 -.536E+01 0.110E+02
   -.754E+02 -.494E+02 0.744E+02   0.891E+02 0.558E+02 -.879E+02   -.111E+02 -.517E+01 0.110E+02
   -.757E+02 -.355E+02 0.771E+02   0.896E+02 0.424E+02 -.906E+02   -.113E+02 -.559E+01 0.110E+02
   -.785E+02 -.460E+02 0.840E+02   0.924E+02 0.519E+02 -.979E+02   -.113E+02 -.481E+01 0.113E+02
   -.778E+02 -.552E+02 0.763E+02   0.911E+02 0.618E+02 -.895E+02   -.108E+02 -.539E+01 0.107E+02
   -.756E+02 -.467E+02 0.764E+02   0.893E+02 0.531E+02 -.901E+02   -.111E+02 -.519E+01 0.111E+02
   -.736E+02 -.459E+02 0.765E+02   0.872E+02 0.526E+02 -.897E+02   -.110E+02 -.539E+01 0.107E+02
   -.743E+02 -.494E+02 0.785E+02   0.880E+02 0.561E+02 -.920E+02   -.111E+02 -.546E+01 0.109E+02
   0.781E+02 0.455E+02 -.768E+02   -.919E+02 -.517E+02 0.903E+02   0.112E+02 0.507E+01 -.110E+02
   0.857E+02 0.467E+02 -.748E+02   -.983E+02 -.535E+02 0.866E+02   0.102E+02 0.552E+01 -.961E+01
   0.747E+02 0.518E+02 -.772E+02   -.884E+02 -.582E+02 0.907E+02   0.111E+02 0.515E+01 -.110E+02
   0.749E+02 0.513E+02 -.769E+02   -.886E+02 -.581E+02 0.904E+02   0.111E+02 0.554E+01 -.110E+02
   0.750E+02 0.465E+02 -.779E+02   -.886E+02 -.529E+02 0.914E+02   0.111E+02 0.522E+01 -.109E+02
   0.602E+02 0.469E+02 -.815E+02   -.742E+02 -.534E+02 0.946E+02   0.114E+02 0.526E+01 -.106E+02
   0.763E+02 0.500E+02 -.778E+02   -.900E+02 -.564E+02 0.913E+02   0.111E+02 0.523E+01 -.109E+02
   0.765E+02 0.484E+02 -.776E+02   -.903E+02 -.550E+02 0.912E+02   0.111E+02 0.540E+01 -.110E+02
   -.291E+02 -.305E+02 -.141E+02   0.291E+02 0.291E+02 0.134E+02   0.164E+00 0.134E+01 0.883E+00
 -----------------------------------------------------------------------------------------------
   0.175E+01 -.211E+01 0.303E+01   -.835E-12 -.274E-12 -.409E-12   -.140E+01 0.189E+01 -.248E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59885      2.63962      4.99004         0.007257      0.001899     -0.002564
      1.59311     -1.04946     11.89612         0.000573     -0.001876     -0.000320
      1.79939     10.14962      5.01178         0.002594     -0.002071      0.005083
     -0.18912      6.47012     11.88541         0.001708      0.000471     -0.002080
     10.91313      2.61413      5.00807         0.000545      0.001837      0.001450
      8.92622     -1.03939     11.88248        -0.001232      0.001973     -0.002582
      9.10242     10.11760      5.01760        -0.001116      0.005280     -0.000826
      7.11956      6.48038     11.86560        -0.000060      0.003858     -0.000007
     -0.05205      1.26606      1.86109        -0.001177     -0.001410      0.002743
     -2.02206     -2.40623      8.75817        -0.000428     -0.000043      0.000386
     -1.86105      8.76622      1.86598        -0.001945     -0.003792     -0.002782
     -3.82711      5.12487      8.74995         0.001059     -0.003522     -0.000413
      7.28058      1.24511      1.88880        -0.000554      0.001851      0.001241
      5.31262     -2.36622      8.72399         0.002337     -0.002441     -0.000504
      5.48231      8.77552      1.86618         0.000536      0.002438      0.000972
      3.48488      5.11939      8.75520         0.000942      0.000150     -0.000190
      1.86002     -5.26877     12.34225        -0.004496     -0.006710     -0.013576
      2.04216      5.94941      5.45310        -0.003295     -0.000756     -0.003153
      0.05738      2.29537     12.32508         0.016102     -0.002296      0.007302
     11.18793     -1.58533      5.45207        -0.000579     -0.007939      0.005577
      9.17903     -5.23875     12.33026        -0.005441     -0.000266      0.004906
      9.36975      5.94442      5.45191         0.001005     -0.001535      0.004518
      7.37907      2.27802     12.33304         0.003135     -0.005724      0.004288
     -0.30323      5.45400      1.42257        -0.001820      0.007632      0.005470
     -2.27807      1.81536      8.31036         0.003352     -0.006656     -0.000287
     -2.12348     12.95839      1.40571         0.005144      0.004260     -0.008581
     -4.10170      9.29608      8.31147        -0.007490      0.000131      0.001510
      7.01776      5.44724      1.43409        -0.006779     -0.000500     -0.001272
      5.04287      1.78588      8.31010        -0.000819      0.002844      0.004491
      5.22510     12.95942      1.42116         0.009180     -0.004770     -0.002552
      3.22500      9.34176      8.30466        -0.003415      0.001646      0.000097
      3.83017      5.38872      1.16295         0.006078      0.012887     -0.001864
      1.84920      1.73714      8.05031        -0.004057     -0.002573      0.000408
      2.03316     12.88991      1.14162         0.001040     -0.000262     -0.009388
      0.02922      9.28676      8.04447        -0.001490     -0.000566      0.010156
     11.15712      5.38552      1.16753         0.001342      0.005631      0.003621
      9.19563      1.74091      8.06846        -0.005052     -0.001726      0.006900
      9.34919     12.90968      1.15399         0.003400      0.001829     -0.001064
      7.36386      9.23821      8.06164         0.005722      0.002886      0.000037
     -0.29102     -1.50360      5.71015        -0.001894     -0.006237     -0.012015
     -2.28153     -5.16826     12.57104        -0.004688      0.002419     -0.001008
     -2.09161      6.01501      5.70969        -0.001262     -0.013235     -0.001854
     -4.08474      2.33573     12.58446        -0.004655      0.006450     -0.001174
      7.11033     -1.50696      5.72958         0.014519      0.001959     -0.005560
      5.04505     -5.17886     12.59699         0.000488      0.010206      0.007299
      5.22803      5.99969      5.71909         0.004467     -0.002458     -0.001574
      3.24517      2.35018     12.58472         0.008075     -0.002017      0.000838
      3.77036      2.41169      1.04504        -0.002139      0.001122      0.003609
      1.76960     -1.27126      8.00893        -0.005536     -0.004889      0.007247
      1.97391      9.92111      1.05513        -0.000190      0.005117      0.006644
     -0.00814      6.29498      7.93971         0.002575     -0.000405      0.000403
     11.10663      2.40145      1.06641         0.002181      0.005278     -0.003508
      9.18835     -1.24218      7.96488        -0.002290     -0.000369      0.004854
      9.30028      9.92452      1.05892        -0.001373     -0.003982      0.012194
      7.31866      6.26025      7.94429         0.002232      0.003439      0.005352
     -0.23528      1.48044      5.81969        -0.004302      0.002035      0.003753
     -2.22421     -2.18680     12.68738         0.002164     -0.000287     -0.008513
     -2.05266      8.99734      5.81585        -0.008049      0.004183     -0.003880
     -4.02992      5.31162     12.68256        -0.000334      0.001518     -0.000898
      7.10244      1.46619      5.83285         0.007923      0.001614     -0.000888
      5.09627     -2.19444     12.70103        -0.004399     -0.001490      0.006323
      5.27607      8.98574      5.82371         0.002807      0.005863     -0.009241
      3.29421      5.33203     12.68127         0.005537      0.003901      0.002135
      3.64000     -0.21093      2.67334         0.005081      0.000093     -0.007893
      1.61402     -3.87032      9.63896        -0.003961     -0.002472      0.008604
      1.83905      7.31370      2.72363        -0.010184      0.004072     -0.002544
     -0.13394      3.67813      9.60372         0.001627     -0.002698     -0.007329
     10.96187     -0.21082      2.72544         0.001876      0.004395      0.001622
      8.99070     -3.85842      9.61545         0.007263      0.008139     -0.000046
      9.16302      7.31268      2.72638        -0.001943      0.001897      0.003130
      7.18218      3.64822      9.61492         0.003122      0.008818      0.005822
     -0.09877      4.08992      4.15053        -0.006348     -0.003368     -0.001085
     -2.08248      0.42587     11.02606        -0.001098     -0.004708     -0.004623
     -1.96502     11.59613      4.11835        -0.016734     -0.006861      0.002056
     -3.88961      7.92579     11.02881        -0.002775     -0.001247     -0.006428
      7.22481      4.07956      4.16027         0.001957     -0.002854      0.000400
      5.23721      0.41651     11.03640         0.010842     -0.004617     -0.002517
      5.46110     11.58990      4.14709         0.013994     -0.003810      0.001029
      3.43427      7.94520     11.02256         0.008480     -0.000717      0.002547
     -1.80568     -1.94540      5.85484        -0.004694      0.007963      0.005826
     -3.80199     -5.61270     12.70325         0.000837      0.000443      0.000961
     -3.61388      5.57426      5.83861         0.007313      0.004157      0.000144
     -5.60626      1.89631     12.71844        -0.003764     -0.004112      0.000064
      5.60560     -1.96636      5.91811        -0.006182      0.001623     -0.006903
      3.52711     -5.63410     12.73160         0.003536      0.001323      0.000630
      3.70474      5.56250      5.84656        -0.000043     -0.000874     -0.000852
      1.72187      1.91664     12.71616        -0.016160     -0.004784      0.001746
      5.35314      5.82818      1.03933        -0.000623     -0.009253      0.000268
      3.37634      2.15760      7.91990        -0.001275     -0.004410      0.000627
      3.55803     13.32046      1.02528        -0.001902     -0.006555      0.003048
      1.55490      9.72149      7.92659         0.004629     -0.003225     -0.006351
     12.67939      5.82679      1.03730         0.003613     -0.002551     -0.003483
     10.70933      2.20544      7.92741         0.001049     -0.001623     -0.002508
     10.86952     13.35319      1.01151        -0.001119     -0.004419      0.002840
      8.88618      9.66998      7.91872        -0.004425     -0.001473     -0.001379
      3.87738      1.35072      2.25760         0.003689     -0.001793      0.000708
      1.79602     -2.28725      9.26406        -0.002787      0.004394      0.005603
      2.10229      8.86883      2.27853         0.001012     -0.003017     -0.006568
      0.12233      5.23764      9.16235         0.005341      0.001247     -0.001147
     11.22175      1.34936      2.29282         0.002214      0.003270     -0.001250
      9.29262     -2.30509      9.18234        -0.001896     -0.002571      0.000815
      9.41752      8.87068      2.28352        -0.002493      0.001452     -0.000494
      7.44929      5.20119      9.16203         0.000659     -0.002521      0.002129
     -0.36055      2.53419      4.59698         0.000463     -0.006633      0.004173
     -2.33788     -1.13348     11.46252         0.002075      0.000323      0.006286
     -2.20274     10.04492      4.58754        -0.002825     -0.007720      0.000632
     -4.16448      6.37121     11.46671        -0.000993      0.002415      0.002254
      6.97418      2.52499      4.61407        -0.000901      0.000050     -0.005231
      4.97233     -1.13890     11.47971         0.000531      0.003343      0.000195
      5.17860     10.03749      4.59487        -0.000257      0.000631      0.004653
      3.17241      6.38397     11.45431        -0.005041     -0.005287     -0.000647
      5.02620      2.31756      0.09371        -0.004146      0.000572      0.005465
      3.08952     -1.44186      7.15322        -0.000275      0.004112     -0.007219
      3.22071      9.85499      0.08529        -0.008418     -0.002795      0.008244
      1.23779      6.21799      6.96914        -0.001934     -0.000385      0.003888
     12.35645      2.31578      0.10029        -0.008261     -0.001499      0.003131
     10.42935     -1.32740      6.99178        -0.004509      0.009566      0.009182
     10.54991      9.83849      0.09548         0.002158      0.001199     -0.003125
      8.56283      6.19528      6.97078        -0.006366      0.000277      0.001761
     -1.48126      1.55699      6.78864         0.015796     -0.003624     -0.005286
     -3.46893     -2.10457     13.65982         0.002451     -0.001821     -0.007450
     -3.29489      9.06117      6.79117         0.006734      0.001153     -0.009121
     -5.27005      5.39232     13.65911         0.003218     -0.001028     -0.003909
      5.84692      1.52596      6.79175         0.000739     -0.000061      0.003206
      3.85368     -2.11433     13.67513         0.001023      0.001834     -0.001080
      4.01775      9.07545      6.77815        -0.002905      0.005389      0.001322
      2.04830      5.40890     13.65155         0.002318      0.003873      0.006780
      4.84942     -1.08374      2.04528        -0.006213      0.006542      0.004960
      2.83914     -4.70947      8.97541        -0.006629     -0.006453     -0.002717
      3.04780      6.42732      2.09906         0.001570     -0.003659     -0.003056
      1.07920      2.79304      8.98084         0.002724     -0.004093     -0.005427
     12.17540     -1.08838      2.09700        -0.005766      0.002279     -0.000544
     10.19698     -4.76242      9.01100        -0.007041      0.009722      0.005360
     10.37515      6.42906      2.10141        -0.001976     -0.002479      0.002374
      8.40143      2.75906      9.01617        -0.004320      0.003977      0.000008
     -1.30965      4.97794      4.76959        -0.001390      0.008658     -0.000321
     -3.30350      1.29406     11.65172         0.001431      0.003643     -0.001666
      0.44531     -2.54131      4.73795         0.005607     -0.001544     -0.001114
     -5.09637      8.82496     11.64231         0.007322     -0.005965     -0.003047
      6.00830      4.95960      4.78120         0.002481      0.003805     -0.000872
      4.02542      1.30549     11.65310         0.006475     -0.009061     -0.010124
      4.27379     12.49874      4.77200        -0.004243      0.002742      0.005165
      2.22546      8.82303     11.65675        -0.000489     -0.001095     -0.006330
      3.79261     -0.23021      4.26356        -0.006373      0.001413     -0.003731
      1.73144     -3.94951     11.22349        -0.001076     -0.004323      0.000287
      1.93525      7.26492      4.31507        -0.003025     -0.001254      0.003663
     -0.04377      3.61997     11.19538         0.006003      0.003227     -0.003864
     11.05394     -0.26921      4.31718         0.001413      0.003430     -0.007799
      9.05951     -3.91177     11.20806         0.001252     -0.001879      0.003339
      9.25857      7.26395      4.31856        -0.001277     -0.000064     -0.005062
      7.25970      3.60377     11.20761         0.000204      0.001317     -0.003403
     -0.18830      4.13543      2.55815         0.001539      0.006899     -0.000578
     -2.16828      0.48833      9.43487         0.001683      0.005176     -0.000351
     -2.05015     11.62681      2.52814         0.007832      0.014480      0.001971
     -3.97713      7.97111      9.43634        -0.001257      0.000199      0.005806
      7.12469      4.12712      2.56879         0.000389      0.003282     -0.006682
      5.15379      0.46874      9.44482        -0.003414      0.011549     -0.005365
      5.36052     11.64003      2.55496         0.002779      0.003977      0.001731
      3.33980      8.01545      9.43206        -0.001591      0.001489      0.003033
      3.67941      3.87840      1.72484        -0.003096     -0.004238     -0.005338
      1.67818      0.22881      8.61444         0.000827      0.000551     -0.007923
      1.86996     11.39103      1.73007         0.004742      0.001453     -0.006171
     -0.11700      7.77066      8.60128        -0.006827      0.004215     -0.005827
     11.01216      3.87525      1.73345        -0.002919     -0.004377      0.000078
      9.08875      0.22830      8.63587        -0.000861      0.007093     -0.009983
      9.20442     11.40006      1.71973        -0.004583     -0.000336     -0.002077
      7.21411      7.72721      8.62341        -0.001330      0.000164     -0.001927
     -0.13621      0.00763      5.15234         0.004594     -0.002963      0.004272
     -2.13474     -3.65649     12.01050         0.002672      0.002090      0.003130
     -1.94079      7.52609      5.14732        -0.002106     -0.009524      0.003150
     -3.94063      3.84183     12.00992        -0.000750      0.006036      0.001878
      7.23095      0.00188      5.15443        -0.005864      0.003677      0.004031
      5.18567     -3.66786     12.03486        -0.000099     -0.009527     -0.004343
      5.37510      7.51124      5.16019         0.003406      0.000860     -0.001614
      3.39707      3.85859     12.01624         0.004689      0.009800     -0.006748
      1.30895      4.54938      4.72777         0.001034      0.009584      0.000882
     -0.67902      0.89636     11.60417        -0.007139     -0.006514     -0.002587
     -0.55860     12.07279      4.68708         0.006657     -0.004878      0.006973
     -2.48004      8.37106     11.61430        -0.002301      0.006088     -0.000506
      8.63427      4.54678      4.72620        -0.001145     -0.000088      0.001591
      6.64526      0.87697     11.61249        -0.011399      0.001015     -0.000507
      6.87308     12.04069      4.72311        -0.001832     -0.002051      0.001913
      4.84269      8.40060     11.60180        -0.003997      0.000869     -0.004183
      2.22385     -0.68794      2.13867        -0.001370     -0.005098      0.003830
      0.21449     -4.34716      9.05922         0.003120     -0.006205     -0.000081
      0.42994      6.85322      2.14990         0.003769     -0.004829      0.001128
     -1.54111      3.21457      9.03018         0.002115     -0.000285      0.004382
      9.55510     -0.67346      2.14637         0.003784     -0.001713      0.001643
      7.58408     -4.30176      9.02185        -0.001625     -0.005846     -0.006823
      7.75348      6.84645      2.15857         0.007092     -0.000841      0.001730
      5.77820      3.18704      9.03048         0.002317     -0.005488     -0.000009
      1.16730      1.77261      6.57743         0.000969     -0.003183      0.001014
     -0.82360     -1.89140     13.44899        -0.001925     -0.002833      0.003937
     -0.65300      9.31381      6.56925         0.010333      0.000317      0.012918
     -2.61928      5.59745     13.42779         0.000964     -0.003295     -0.005802
      8.49519      1.76924      6.60487         0.002060     -0.000172      0.003334
      6.49930     -1.89648     13.45657        -0.006307     -0.001655     -0.002668
      6.66898      9.27612      6.59660        -0.007244     -0.000008     -0.002180
      4.68989      5.63620     13.44401         0.000996      0.000141     -0.000197
      2.37206      2.11830      0.28376         0.002178     -0.001881      0.002192
      0.41635     -1.55380      7.16777        -0.002770     -0.000857     -0.009680
      0.57420      9.62134      0.29599         0.003721     -0.002673     -0.003157
     -1.40613      5.98496      7.18048         0.005575     -0.000997     -0.006272
      9.70779      2.10284      0.30623        -0.005408     -0.003325      0.000366
      7.80456     -1.52887      7.19096        -0.011323     -0.003981      0.002234
      7.90106      9.62783      0.29710        -0.001643      0.001488      0.005898
      5.91626      5.96413      7.18803         0.001962     -0.000180     -0.000659
      3.84897     -1.55920      5.48891        -0.000402     -0.003978      0.026109
 -----------------------------------------------------------------------------------
    total drift:                                0.017175      0.046701      0.087258


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84790387 eV

  energy  without entropy=    -2156.84790387  energy(sigma->0) =    -2156.84790387

 d Force = 0.7621599E-05[-0.151E-04, 0.303E-04]  d Energy = 0.1359495E-04-0.597E-05
 d Force =-0.3878431E+00[-0.388E+00,-0.388E+00]  d Ewald  =-0.3878433E+00 0.219E-06


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


    POTLOK:  cpu time      1.5798: real time      1.5860


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




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


    WAVPRE:  cpu time      0.0200: real time      0.0857
    FEWALD:  cpu time      0.0104: real time      0.0104
    ORTHCH:  cpu time      0.6686: real time      0.6717
    POTLOK:  cpu time      1.5780: real time      1.5835
    EDDIAG:  cpu time     82.2934: real time     82.6948
    CHARGE:  cpu time      0.2196: real time      0.2205
 writing wavefunctions
     LOOP+:  cpu time   1702.6453: real time   1717.7307


--------------------------------------- Ionic step       30  -------------------------------------------




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


    POTLOK:  cpu time      0.0554: real time      0.0558
    SETDIJ:  cpu time      1.5214: real time      1.5275
    TRIAL :  cpu time     83.7298: real time     84.1718
    CORREC:  cpu time     83.8821: real time     84.3099
    CHARGE:  cpu time      0.2187: real time      0.2197
    --------------------------------------------
      LOOP:  cpu time    169.4226: real time    170.3003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1428312E-01  (-0.1180426E-01)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4797215 magnetization       2.2102848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.73232205
  -Hartree energ DENC   =    -27403.66952431
  -exchange      EXHF   =      4799.26647403
  -V(xc)+E(xc)   XCENC  =      1949.75343918
  PAW double counting   =    317074.30201482  -316243.75924480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11006.37834704
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83362002 eV

  energy without entropy =    -2156.83362002  energy(sigma->0) =    -2156.83362002
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0568
    SETDIJ:  cpu time      1.5213: real time      1.5267
    TRIAL :  cpu time     83.5779: real time     84.0207
    CORREC:  cpu time     84.2003: real time     84.6327
    CHARGE:  cpu time      0.2199: real time      0.2209
    --------------------------------------------
      LOOP:  cpu time    169.5768: real time    170.4714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1180428E-01  (-0.2239409E-02)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4791916 magnetization       2.2102502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.73232205
  -Hartree energ DENC   =    -27404.84678413
  -exchange      EXHF   =      4799.27844754
  -V(xc)+E(xc)   XCENC  =      1949.76086235
  PAW double counting   =    317092.23489711  -316261.68809491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.23632037
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84542430 eV

  energy without entropy =    -2156.84542430  energy(sigma->0) =    -2156.84542430
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0575
    SETDIJ:  cpu time      1.5189: real time      1.5247
    TRIAL :  cpu time     86.1721: real time     86.6180
    CORREC:  cpu time     84.0131: real time     84.4458
    CHARGE:  cpu time      0.2209: real time      0.2219
    --------------------------------------------
      LOOP:  cpu time    171.9889: real time    172.8771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2239407E-02  (-0.3468729E-03)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4792557 magnetization       2.2101904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.73232205
  -Hartree energ DENC   =    -27404.53255745
  -exchange      EXHF   =      4799.26645443
  -V(xc)+E(xc)   XCENC  =      1949.75326238
  PAW double counting   =    317100.50119123  -316269.95348806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.53409435
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84766370 eV

  energy without entropy =    -2156.84766370  energy(sigma->0) =    -2156.84766370
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0560
    SETDIJ:  cpu time      1.5213: real time      1.5266
    TRIAL :  cpu time     84.1555: real time     84.5769
    CORREC:  cpu time     84.0128: real time     84.4251
    CHARGE:  cpu time      0.2193: real time      0.2202
    --------------------------------------------
      LOOP:  cpu time    169.9656: real time    170.8291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3468728E-03  (-0.6871369E-04)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4794982 magnetization       2.2102341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.73232205
  -Hartree energ DENC   =    -27404.47577617
  -exchange      EXHF   =      4799.27197442
  -V(xc)+E(xc)   XCENC  =      1949.75505357
  PAW double counting   =    317102.38640813  -316271.83362991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.60360873
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84801058 eV

  energy without entropy =    -2156.84801058  energy(sigma->0) =    -2156.84801058
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0556
    SETDIJ:  cpu time      1.5209: real time      1.5262
    TRIAL :  cpu time     87.7071: real time     88.1535
    CORREC:  cpu time     84.0471: real time     84.4677
    CHARGE:  cpu time      0.2089: real time      0.2098
    --------------------------------------------
      LOOP:  cpu time    173.5403: real time    174.4259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6871393E-04  (-0.1854611E-04)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4794698 magnetization       2.2102422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.73232205
  -Hartree energ DENC   =    -27404.50828488
  -exchange      EXHF   =      4799.27563767
  -V(xc)+E(xc)   XCENC  =      1949.75667761
  PAW double counting   =    317103.03392283  -316272.48296869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.57463194
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84807929 eV

  energy without entropy =    -2156.84807929  energy(sigma->0) =    -2156.84807929
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0540: real time      0.0543
    SETDIJ:  cpu time      1.5240: real time      1.5292
    TRIAL :  cpu time     91.0793: real time     91.5628
    CORREC:  cpu time     84.2035: real time     84.6177
    CHARGE:  cpu time      0.2206: real time      0.2216
    --------------------------------------------
      LOOP:  cpu time    177.0828: real time    177.9910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1854641E-04  (-0.6186844E-05)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4793913 magnetization       2.2102391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.73232205
  -Hartree energ DENC   =    -27404.50934923
  -exchange      EXHF   =      4799.27560107
  -V(xc)+E(xc)   XCENC  =      1949.75653687
  PAW double counting   =    317102.56435463  -316272.01300470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.57380459
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84809784 eV

  energy without entropy =    -2156.84809784  energy(sigma->0) =    -2156.84809784
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0541: real time      0.0544
    SETDIJ:  cpu time      1.5234: real time      1.5288
    TRIAL :  cpu time     83.8919: real time     84.3056
    CORREC:  cpu time     84.2993: real time     84.7184
    CHARGE:  cpu time      0.2188: real time      0.2197
    --------------------------------------------
      LOOP:  cpu time    169.9993: real time    170.8521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6187054E-05  (-0.2796087E-05)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4793734 magnetization       2.2102370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.73232205
  -Hartree energ DENC   =    -27404.49900788
  -exchange      EXHF   =      4799.27478728
  -V(xc)+E(xc)   XCENC  =      1949.75605817
  PAW double counting   =    317101.80404124  -316271.25233930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.58321165
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84810402 eV

  energy without entropy =    -2156.84810402  energy(sigma->0) =    -2156.84810402
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0547
    SETDIJ:  cpu time      1.5209: real time      1.5265
    TRIAL :  cpu time     83.8716: real time     84.2855
    CORREC:  cpu time     84.6122: real time     85.0244
    CHARGE:  cpu time      0.2212: real time      0.2221
    --------------------------------------------
      LOOP:  cpu time    170.2814: real time    171.1372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2796322E-05  (-0.1514046E-05)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4793791 magnetization       2.2102328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.73232205
  -Hartree energ DENC   =    -27404.49533561
  -exchange      EXHF   =      4799.27467477
  -V(xc)+E(xc)   XCENC  =      1949.75597575
  PAW double counting   =    317101.42728284  -316270.87578092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.58649176
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84810682 eV

  energy without entropy =    -2156.84810682  energy(sigma->0) =    -2156.84810682
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0554
    SETDIJ:  cpu time      1.5235: real time      1.5290
    TRIAL :  cpu time     83.7100: real time     84.1097
    CORREC:  cpu time     84.2934: real time     84.6721
    CHARGE:  cpu time      0.2197: real time      0.2207
    --------------------------------------------
      LOOP:  cpu time    169.8028: real time    170.5998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1513949E-05  (-0.9780687E-06)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4793846 magnetization       2.2102327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.73232205
  -Hartree energ DENC   =    -27404.49428171
  -exchange      EXHF   =      4799.27480986
  -V(xc)+E(xc)   XCENC  =      1949.75603047
  PAW double counting   =    317101.43360925  -316270.88206151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.58778280
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84810833 eV

  energy without entropy =    -2156.84810833  energy(sigma->0) =    -2156.84810833
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0558
    SETDIJ:  cpu time      1.5216: real time      1.5270
    TRIAL :  cpu time     83.7787: real time     84.1977
    CORREC:  cpu time     84.9257: real time     85.3497
    EDDIAG:  cpu time     82.2252: real time     82.6451
    CHARGE:  cpu time      0.1483: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time    252.6559: real time    253.9372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9779324E-06  (-0.6755893E-06)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4793811 magnetization       2.2102351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.73232205
  -Hartree energ DENC   =    -27404.49383622
  -exchange      EXHF   =      4799.27466207
  -V(xc)+E(xc)   XCENC  =      1949.75604702
  PAW double counting   =    317101.51070169  -316270.95916351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.58826352
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84810931 eV

  energy without entropy =    -2156.84810931  energy(sigma->0) =    -2156.84810931
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0200


 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  -6.4473       2  -6.3502       3  -6.4363       4  -6.3633       5  -6.4137
       6  -6.3727       7  -6.3761       8  -6.3875       9  -6.4152      10  -6.3641
      11  -6.3876      12  -6.3639      13  -6.4143      14  -6.1783      15  -6.3969
      16  -6.4143      17 -69.3459      18 -69.4006      19 -69.3972      20 -69.3609
      21 -69.3952      22 -69.4032      23 -69.3806      24 -69.4128      25 -69.3865
      26 -69.4113      27 -69.3745      28 -69.4003      29 -69.3862      30 -69.4157
      31 -69.4201      32 -84.0316      33 -84.0491      34 -84.0263      35 -84.0432
      36 -84.0309      37 -84.0155      38 -84.0191      39 -84.0075      40 -84.0122
      41 -84.0295      42 -84.0256      43 -84.0147      44 -83.8750      45 -84.0172
      46 -84.0315      47 -84.0167      48 -83.9904      49 -83.9727      50 -84.0173
      51 -84.0289      52 -84.0235      53 -83.9566      54 -84.0089      55 -84.0215
      56 -84.0248      57 -84.0275      58 -84.0377      59 -84.0109      60 -84.0052
      61 -83.9999      62 -84.0251      63 -84.0161      64 -83.6904      65 -83.6334
      66 -83.6810      67 -83.6973      68 -83.6851      69 -83.6741      70 -83.6875
      71 -83.6719      72 -83.6868      73 -83.6686      74 -83.7064      75 -83.6887
      76 -83.6859      77 -83.6607      78 -83.6781      79 -83.6773      80 -64.7129
      81 -64.7579      82 -64.7558      83 -64.7525      84 -64.6455      85 -64.7614
      86 -64.7681      87 -64.7494      88 -64.7637      89 -64.7621      90 -64.7680
      91 -64.7453      92 -64.7609      93 -64.7516      94 -64.7598      95 -64.7443
      96 -65.5752      97 -65.5357      98 -65.5704      99 -65.5812     100 -65.5684
     101 -65.5643     102 -65.5659     103 -65.5711     104 -65.5766     105 -65.5623
     106 -65.6187     107 -65.5679     108 -65.5687     109 -65.5436     110 -65.5752
     111 -65.5760     112 -64.6389     113 -64.7002     114 -64.6468     115 -64.6421
     116 -64.6561     117 -64.6221     118 -64.6328     119 -64.6544     120 -64.6517
     121 -64.6535     122 -64.6553     123 -64.6544     124 -64.6370     125 -64.6265
     126 -64.6495     127 -64.6420     128 -65.4803     129 -65.4353     130 -65.4515
     131 -65.4625     132 -65.4444     133 -65.4343     134 -65.4517     135 -65.4371
     136 -65.4465     137 -65.4408     138 -65.4784     139 -65.4563     140 -65.4581
     141 -65.4352     142 -65.4213     143 -65.4381     144 -64.7078     145 -64.3775
     146 -64.4250     147 -64.4310     148 -64.4277     149 -64.4079     150 -64.4248
     151 -64.4138     152 -64.4283     153 -64.4108     154 -64.4694     155 -64.4246
     156 -64.4242     157 -64.3974     158 -64.4347     159 -64.4173     160 -65.4551
     161 -65.4733     162 -65.4444     163 -65.4313     164 -65.4410     165 -65.4349
     166 -65.4283     167 -65.4380     168 -65.4617     169 -65.4396     170 -65.4410
     171 -65.4293     172 -65.4059     173 -65.4166     174 -65.4450     175 -65.4379
     176 -64.3985     177 -64.3887     178 -64.6926     179 -64.4043     180 -64.3995
     181 -64.3788     182 -64.4023     183 -64.3915     184 -64.4593     185 -64.3747
     186 -64.3953     187 -64.3947     188 -64.3998     189 -64.3860     190 -64.3933
     191 -64.3867     192 -65.5383     193 -65.5351     194 -65.5240     195 -65.5261
     196 -65.5252     197 -65.5122     198 -65.5265     199 -65.5175     200 -65.5324
     201 -65.5703     202 -65.5268     203 -65.5179     204 -65.5212     205 -65.4512
     206 -65.5169     207 -65.5311     208 -41.6581



 E-fermi :  -0.8660     XC(G=0):  -6.7119     alpha+bet : -9.1957

 Fermi energy:        -1.5388441685

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7908      1.00000
      2     -23.7652      1.00000
      3     -23.7540      1.00000
      4     -23.7505      1.00000
      5     -23.6392      1.00000
      6     -23.6284      1.00000
      7     -23.6145      1.00000
      8     -23.6129      1.00000
      9     -23.3742      1.00000
     10     -23.3435      1.00000
     11     -23.3371      1.00000
     12     -23.3178      1.00000
     13     -23.3054      1.00000
     14     -23.2868      1.00000
     15     -23.2716      1.00000
     16     -23.2532      1.00000
     17     -23.0717      1.00000
     18     -23.0458      1.00000
     19     -23.0337      1.00000
     20     -23.0212      1.00000
     21     -23.0188      1.00000
     22     -23.0123      1.00000
     23     -23.0000      1.00000
     24     -22.9960      1.00000
     25     -22.9927      1.00000
     26     -22.9805      1.00000
     27     -22.9617      1.00000
     28     -22.9585      1.00000
     29     -22.6277      1.00000
     30     -22.5926      1.00000
     31     -22.5771      1.00000
     32     -22.5545      1.00000
     33     -22.4582      1.00000
     34     -22.3886      1.00000
     35     -22.3730      1.00000
     36     -22.3580      1.00000
     37     -22.3517      1.00000
     38     -22.3302      1.00000
     39     -22.3174      1.00000
     40     -22.3111      1.00000
     41     -22.2993      1.00000
     42     -22.2990      1.00000
     43     -22.2789      1.00000
     44     -22.2685      1.00000
     45     -21.8525      1.00000
     46     -21.8512      1.00000
     47     -21.8326      1.00000
     48     -21.8279      1.00000
     49     -21.8254      1.00000
     50     -21.8247      1.00000
     51     -21.8230      1.00000
     52     -21.8191      1.00000
     53     -21.8152      1.00000
     54     -21.8129      1.00000
     55     -21.8116      1.00000
     56     -21.8105      1.00000
     57     -21.8029      1.00000
     58     -21.8019      1.00000
     59     -21.7996      1.00000
     60     -21.7970      1.00000
     61     -21.7960      1.00000
     62     -21.7932      1.00000
     63     -21.7833      1.00000
     64     -21.7793      1.00000
     65     -21.7401      1.00000
     66     -21.5482      1.00000
     67     -21.5059      1.00000
     68     -21.4904      1.00000
     69     -21.4880      1.00000
     70     -21.4689      1.00000
     71     -21.4152      1.00000
     72     -21.4049      1.00000
     73     -21.3930      1.00000
     74     -21.3735      1.00000
     75     -21.3725      1.00000
     76     -21.3618      1.00000
     77     -21.3572      1.00000
     78     -21.3543      1.00000
     79     -21.3491      1.00000
     80     -21.2657      1.00000
     81     -21.2353      1.00000
     82     -21.1787      1.00000
     83     -21.1395      1.00000
     84     -21.1217      1.00000
     85     -21.1015      1.00000
     86     -21.0974      1.00000
     87     -21.0804      1.00000
     88     -21.0620      1.00000
     89     -21.0598      1.00000
     90     -21.0445      1.00000
     91     -21.0362      1.00000
     92     -21.0198      1.00000
     93     -21.0059      1.00000
     94     -20.9974      1.00000
     95     -20.9911      1.00000
     96     -20.9880      1.00000
     97     -20.9835      1.00000
     98     -20.9771      1.00000
     99     -20.9630      1.00000
    100     -20.9524      1.00000
    101     -20.9516      1.00000
    102     -20.9455      1.00000
    103     -20.9397      1.00000
    104     -20.9353      1.00000
    105     -20.9318      1.00000
    106     -20.9277      1.00000
    107     -20.9218      1.00000
    108     -20.9209      1.00000
    109     -20.9011      1.00000
    110     -20.8966      1.00000
    111     -20.8855      1.00000
    112     -20.8563      1.00000
    113     -20.7698      1.00000
    114     -20.7460      1.00000
    115     -20.7400      1.00000
    116     -20.7338      1.00000
    117     -20.7272      1.00000
    118     -20.7219      1.00000
    119     -20.7164      1.00000
    120     -20.7110      1.00000
    121     -20.6398      1.00000
    122     -20.5557      1.00000
    123     -20.5525      1.00000
    124     -20.5516      1.00000
    125     -20.5497      1.00000
    126     -20.5471      1.00000
    127     -20.5411      1.00000
    128     -20.5366      1.00000
    129     -13.7348      1.00000
    130     -13.7189      1.00000
    131     -13.7115      1.00000
    132     -13.7068      1.00000
    133     -13.7033      1.00000
    134     -13.7024      1.00000
    135     -13.6977      1.00000
    136     -13.6969      1.00000
    137     -13.6874      1.00000
    138     -13.6842      1.00000
    139     -13.6796      1.00000
    140     -13.6793      1.00000
    141     -13.6779      1.00000
    142     -13.6777      1.00000
    143     -13.6760      1.00000
    144     -13.6681      1.00000
    145     -13.6661      1.00000
    146     -13.6646      1.00000
    147     -13.6625      1.00000
    148     -13.6599      1.00000
    149     -13.6581      1.00000
    150     -13.6566      1.00000
    151     -13.6550      1.00000
    152     -13.6519      1.00000
    153     -13.6509      1.00000
    154     -13.6461      1.00000
    155     -13.6412      1.00000
    156     -13.6378      1.00000
    157     -13.6351      1.00000
    158     -13.6328      1.00000
    159     -13.6320      1.00000
    160     -13.6313      1.00000
    161     -13.6298      1.00000
    162     -13.6285      1.00000
    163     -13.6277      1.00000
    164     -13.6189      1.00000
    165     -13.6148      1.00000
    166     -13.6064      1.00000
    167     -13.6042      1.00000
    168     -13.5946      1.00000
    169     -13.5894      1.00000
    170     -13.5859      1.00000
    171     -13.5816      1.00000
    172     -13.5799      1.00000
    173     -13.5724      1.00000
    174     -13.4794      1.00000
    175     -13.4567      1.00000
    176     -13.4096      1.00000
    177     -11.7987      1.00000
    178     -11.6846      1.00000
    179     -11.6180      1.00000
    180     -11.5814      1.00000
    181     -11.1982      1.00000
    182     -11.1933      1.00000
    183     -11.0756      1.00000
    184     -11.0640      1.00000
    185     -11.0233      1.00000
    186     -10.9476      1.00000
    187     -10.9415      1.00000
    188     -10.8992      1.00000
    189     -10.8941      1.00000
    190     -10.8338      1.00000
    191     -10.7963      1.00000
    192     -10.7383      1.00000
    193     -10.3981      1.00000
    194     -10.3654      1.00000
    195     -10.3158      1.00000
    196     -10.3017      1.00000
    197     -10.2633      1.00000
    198     -10.2248      1.00000
    199     -10.1815      1.00000
    200     -10.1523      1.00000
    201     -10.0735      1.00000
    202     -10.0484      1.00000
    203     -10.0205      1.00000
    204     -10.0106      1.00000
    205      -9.4647      1.00000
    206      -9.2810      1.00000
    207      -9.1650      1.00000
    208      -9.1463      1.00000
    209      -9.1268      1.00000
    210      -9.1104      1.00000
    211      -9.0942      1.00000
    212      -9.0826      1.00000
    213      -9.0711      1.00000
    214      -9.0298      1.00000
    215      -9.0084      1.00000
    216      -8.9011      1.00000
    217      -8.8648      1.00000
    218      -8.7175      1.00000
    219      -8.6610      1.00000
    220      -8.6309      1.00000
    221      -8.5026      1.00000
    222      -8.4147      1.00000
    223      -8.3088      1.00000
    224      -8.2625      1.00000
    225      -8.2383      1.00000
    226      -8.2309      1.00000
    227      -8.2155      1.00000
    228      -8.2133      1.00000
    229      -8.1939      1.00000
    230      -8.1932      1.00000
    231      -8.1822      1.00000
    232      -8.1540      1.00000
    233      -8.1226      1.00000
    234      -8.1047      1.00000
    235      -8.0889      1.00000
    236      -8.0745      1.00000
    237      -8.0493      1.00000
    238      -8.0324      1.00000
    239      -8.0250      1.00000
    240      -8.0054      1.00000
    241      -7.9823      1.00000
    242      -7.9614      1.00000
    243      -7.9420      1.00000
    244      -7.9123      1.00000
    245      -7.8553      1.00000
    246      -7.8400      1.00000
    247      -7.8302      1.00000
    248      -7.7975      1.00000
    249      -7.7792      1.00000
    250      -7.7628      1.00000
    251      -7.7563      1.00000
    252      -7.7015      1.00000
    253      -7.6844      1.00000
    254      -7.6661      1.00000
    255      -7.6572      1.00000
    256      -7.6342      1.00000
    257      -7.5836      1.00000
    258      -7.3030      1.00000
    259      -7.1081      1.00000
    260      -7.0394      1.00000
    261      -7.0301      1.00000
    262      -7.0231      1.00000
    263      -7.0098      1.00000
    264      -7.0040      1.00000
    265      -6.9889      1.00000
    266      -6.9812      1.00000
    267      -6.9711      1.00000
    268      -6.9702      1.00000
    269      -6.9502      1.00000
    270      -6.8860      1.00000
    271      -6.8788      1.00000
    272      -6.8380      1.00000
    273      -6.8303      1.00000
    274      -6.8243      1.00000
    275      -6.8186      1.00000
    276      -6.8134      1.00000
    277      -6.8038      1.00000
    278      -6.7713      1.00000
    279      -6.7470      1.00000
    280      -6.6831      1.00000
    281      -6.6708      1.00000
    282      -6.6633      1.00000
    283      -6.6561      1.00000
    284      -6.6491      1.00000
    285      -6.6262      1.00000
    286      -6.6141      1.00000
    287      -6.6000      1.00000
    288      -6.5486      1.00000
    289      -6.5313      1.00000
    290      -6.5238      1.00000
    291      -6.5017      1.00000
    292      -6.4921      1.00000
    293      -6.4910      1.00000
    294      -6.4552      1.00000
    295      -6.4276      1.00000
    296      -6.4219      1.00000
    297      -6.4007      1.00000
    298      -6.3750      1.00000
    299      -6.3709      1.00000
    300      -6.3466      1.00000
    301      -6.3350      1.00000
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    307      -6.1264      1.00000
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    311      -5.9959      1.00000
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    315      -5.8032      1.00000
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    317      -5.6926      1.00000
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    526      -2.6652      1.00000
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    728      11.4040      0.00000
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    730      11.4363      0.00000
    731      11.4755      0.00000
    732      11.4852      0.00000
    733      11.4958      0.00000
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    736      11.5569      0.00000
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    739      11.5973      0.00000
    740      11.6098      0.00000
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    746      11.6921      0.00000
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    765      11.9462      0.00000
    766      11.9744      0.00000
    767      11.9945      0.00000
    768      12.0076      0.00000
 Fermi energy:        -0.8659870852

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7900      1.00000
      2     -23.7642      1.00000
      3     -23.7526      1.00000
      4     -23.7502      1.00000
      5     -23.6391      1.00000
      6     -23.6271      1.00000
      7     -23.6141      1.00000
      8     -23.6114      1.00000
      9     -23.3727      1.00000
     10     -23.3425      1.00000
     11     -23.3357      1.00000
     12     -23.3171      1.00000
     13     -23.3040      1.00000
     14     -23.2853      1.00000
     15     -23.2706      1.00000
     16     -23.2524      1.00000
     17     -23.0697      1.00000
     18     -23.0452      1.00000
     19     -23.0315      1.00000
     20     -23.0209      1.00000
     21     -23.0182      1.00000
     22     -23.0121      1.00000
     23     -22.9989      1.00000
     24     -22.9950      1.00000
     25     -22.9923      1.00000
     26     -22.9785      1.00000
     27     -22.9611      1.00000
     28     -22.9559      1.00000
     29     -22.6256      1.00000
     30     -22.5915      1.00000
     31     -22.5749      1.00000
     32     -22.5541      1.00000
     33     -22.4567      1.00000
     34     -22.3875      1.00000
     35     -22.3714      1.00000
     36     -22.3575      1.00000
     37     -22.3499      1.00000
     38     -22.3292      1.00000
     39     -22.3160      1.00000
     40     -22.3097      1.00000
     41     -22.2986      1.00000
     42     -22.2979      1.00000
     43     -22.2775      1.00000
     44     -22.2672      1.00000
     45     -21.8528      1.00000
     46     -21.8507      1.00000
     47     -21.8338      1.00000
     48     -21.8278      1.00000
     49     -21.8254      1.00000
     50     -21.8241      1.00000
     51     -21.8226      1.00000
     52     -21.8190      1.00000
     53     -21.8151      1.00000
     54     -21.8128      1.00000
     55     -21.8116      1.00000
     56     -21.8104      1.00000
     57     -21.8029      1.00000
     58     -21.8017      1.00000
     59     -21.7994      1.00000
     60     -21.7969      1.00000
     61     -21.7957      1.00000
     62     -21.7921      1.00000
     63     -21.7820      1.00000
     64     -21.7792      1.00000
     65     -21.7373      1.00000
     66     -21.5463      1.00000
     67     -21.5049      1.00000
     68     -21.4891      1.00000
     69     -21.4860      1.00000
     70     -21.4675      1.00000
     71     -21.4146      1.00000
     72     -21.4043      1.00000
     73     -21.3923      1.00000
     74     -21.3733      1.00000
     75     -21.3719      1.00000
     76     -21.3617      1.00000
     77     -21.3571      1.00000
     78     -21.3540      1.00000
     79     -21.3490      1.00000
     80     -21.2594      1.00000
     81     -21.2212      1.00000
     82     -21.1541      1.00000
     83     -21.1358      1.00000
     84     -21.1192      1.00000
     85     -21.0943      1.00000
     86     -21.0825      1.00000
     87     -21.0710      1.00000
     88     -21.0551      1.00000
     89     -21.0517      1.00000
     90     -21.0369      1.00000
     91     -21.0159      1.00000
     92     -21.0082      1.00000
     93     -21.0017      1.00000
     94     -20.9945      1.00000
     95     -20.9862      1.00000
     96     -20.9837      1.00000
     97     -20.9808      1.00000
     98     -20.9678      1.00000
     99     -20.9605      1.00000
    100     -20.9513      1.00000
    101     -20.9495      1.00000
    102     -20.9421      1.00000
    103     -20.9383      1.00000
    104     -20.9319      1.00000
    105     -20.9281      1.00000
    106     -20.9232      1.00000
    107     -20.9134      1.00000
    108     -20.8984      1.00000
    109     -20.8904      1.00000
    110     -20.8860      1.00000
    111     -20.8815      1.00000
    112     -20.7485      1.00000
    113     -20.7408      1.00000
    114     -20.7348      1.00000
    115     -20.7276      1.00000
    116     -20.7222      1.00000
    117     -20.7174      1.00000
    118     -20.7162      1.00000
    119     -20.7116      1.00000
    120     -20.6820      1.00000
    121     -20.5808      1.00000
    122     -20.5557      1.00000
    123     -20.5524      1.00000
    124     -20.5516      1.00000
    125     -20.5497      1.00000
    126     -20.5471      1.00000
    127     -20.5411      1.00000
    128     -20.5365      1.00000
    129     -13.7348      1.00000
    130     -13.7190      1.00000
    131     -13.7115      1.00000
    132     -13.7068      1.00000
    133     -13.7033      1.00000
    134     -13.7024      1.00000
    135     -13.6979      1.00000
    136     -13.6969      1.00000
    137     -13.6874      1.00000
    138     -13.6842      1.00000
    139     -13.6796      1.00000
    140     -13.6793      1.00000
    141     -13.6779      1.00000
    142     -13.6777      1.00000
    143     -13.6760      1.00000
    144     -13.6681      1.00000
    145     -13.6661      1.00000
    146     -13.6646      1.00000
    147     -13.6623      1.00000
    148     -13.6599      1.00000
    149     -13.6581      1.00000
    150     -13.6566      1.00000
    151     -13.6552      1.00000
    152     -13.6519      1.00000
    153     -13.6509      1.00000
    154     -13.6461      1.00000
    155     -13.6412      1.00000
    156     -13.6378      1.00000
    157     -13.6351      1.00000
    158     -13.6328      1.00000
    159     -13.6320      1.00000
    160     -13.6313      1.00000
    161     -13.6297      1.00000
    162     -13.6285      1.00000
    163     -13.6277      1.00000
    164     -13.6189      1.00000
    165     -13.6148      1.00000
    166     -13.6064      1.00000
    167     -13.6042      1.00000
    168     -13.5946      1.00000
    169     -13.5894      1.00000
    170     -13.5859      1.00000
    171     -13.5816      1.00000
    172     -13.5799      1.00000
    173     -13.5724      1.00000
    174     -13.4790      1.00000
    175     -13.4559      1.00000
    176     -13.4090      1.00000
    177     -11.7965      1.00000
    178     -11.6814      1.00000
    179     -11.6136      1.00000
    180     -11.5765      1.00000
    181     -11.1960      1.00000
    182     -11.1904      1.00000
    183     -11.0675      1.00000
    184     -11.0635      1.00000
    185     -11.0198      1.00000
    186     -10.9423      1.00000
    187     -10.9355      1.00000
    188     -10.8960      1.00000
    189     -10.8902      1.00000
    190     -10.8285      1.00000
    191     -10.7910      1.00000
    192     -10.7305      1.00000
    193     -10.3891      1.00000
    194     -10.3586      1.00000
    195     -10.3123      1.00000
    196     -10.2937      1.00000
    197     -10.2607      1.00000
    198     -10.2224      1.00000
    199     -10.1782      1.00000
    200     -10.1462      1.00000
    201     -10.0646      1.00000
    202     -10.0427      1.00000
    203     -10.0130      1.00000
    204     -10.0084      1.00000
    205      -9.4605      1.00000
    206      -9.2730      1.00000
    207      -9.1456      1.00000
    208      -9.1377      1.00000
    209      -9.1188      1.00000
    210      -9.0900      1.00000
    211      -9.0821      1.00000
    212      -9.0792      1.00000
    213      -9.0691      1.00000
    214      -9.0195      1.00000
    215      -9.0036      1.00000
    216      -8.8883      1.00000
    217      -8.8494      1.00000
    218      -8.7036      1.00000
    219      -8.6528      1.00000
    220      -8.6246      1.00000
    221      -8.4806      1.00000
    222      -8.4068      1.00000
    223      -8.3064      1.00000
    224      -8.2600      1.00000
    225      -8.2322      1.00000
    226      -8.2216      1.00000
    227      -8.2143      1.00000
    228      -8.2013      1.00000
    229      -8.1932      1.00000
    230      -8.1826      1.00000
    231      -8.1793      1.00000
    232      -8.1515      1.00000
    233      -8.1041      1.00000
    234      -8.0917      1.00000
    235      -8.0816      1.00000
    236      -8.0687      1.00000
    237      -8.0403      1.00000
    238      -8.0169      1.00000
    239      -7.9981      1.00000
    240      -7.9644      1.00000
    241      -7.9543      1.00000
    242      -7.9507      1.00000
    243      -7.8934      1.00000
    244      -7.8393      1.00000
    245      -7.8336      1.00000
    246      -7.7957      1.00000
    247      -7.7863      1.00000
    248      -7.7704      1.00000
    249      -7.7573      1.00000
    250      -7.6976      1.00000
    251      -7.6831      1.00000
    252      -7.6647      1.00000
    253      -7.6546      1.00000
    254      -7.6359      1.00000
    255      -7.5945      1.00000
    256      -7.2094      1.00000
    257      -7.0406      1.00000
    258      -7.0324      1.00000
    259      -7.0224      1.00000
    260      -7.0117      1.00000
    261      -7.0012      1.00000
    262      -6.9921      1.00000
    263      -6.9871      1.00000
    264      -6.9725      1.00000
    265      -6.9697      1.00000
    266      -6.9508      1.00000
    267      -6.9290      1.00000
    268      -6.8823      1.00000
    269      -6.8577      1.00000
    270      -6.8371      1.00000
    271      -6.8250      1.00000
    272      -6.8213      1.00000
    273      -6.8126      1.00000
    274      -6.8025      1.00000
    275      -6.7689      1.00000
    276      -6.7365      1.00000
    277      -6.6929      1.00000
    278      -6.6729      1.00000
    279      -6.6586      1.00000
    280      -6.6513      1.00000
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    282      -6.6356      1.00000
    283      -6.6186      1.00000
    284      -6.5977      1.00000
    285      -6.5920      1.00000
    286      -6.5343      1.00000
    287      -6.5273      1.00000
    288      -6.5100      1.00000
    289      -6.5017      1.00000
    290      -6.4952      1.00000
    291      -6.4752      1.00000
    292      -6.4626      1.00000
    293      -6.4469      1.00000
    294      -6.4142      1.00000
    295      -6.4096      1.00000
    296      -6.3945      1.00000
    297      -6.3589      1.00000
    298      -6.3440      1.00000
    299      -6.3310      1.00000
    300      -6.3283      1.00000
    301      -6.3173      1.00000
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    310      -5.9801      1.00000
    311      -5.9669      1.00000
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    314      -5.7640      1.00000
    315      -5.6816      1.00000
    316      -5.6338      1.00000
    317      -5.6298      1.00000
    318      -5.6101      1.00000
    319      -5.6057      1.00000
    320      -5.5897      1.00000
    321      -5.5628      1.00000
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    336      -5.1983      1.00000
    337      -5.1767      1.00000
    338      -5.1742      1.00000
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    768      12.0152      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
-14.251  -0.001  -0.016 -13.505  -0.001  -0.015   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.520  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.275  -0.015  -0.003 -13.526   0.001   0.001
-13.505  -0.001  -0.015 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.526  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.251  -0.001  -0.016 -13.505  -0.001  -0.015   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.520  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.275  -0.015  -0.003 -13.526   0.001   0.001
-13.505  -0.001  -0.015 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.526  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.880   0.051  -0.153  -0.834  -0.054   0.138   0.018   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.051   2.757  -0.025  -0.054  -0.727   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.153  -0.025   2.625   0.138   0.021  -0.601   0.024   0.004  -0.009  -0.005  -0.010  -0.027   0.009
 -0.834  -0.054   0.138   0.791   0.057  -0.121  -0.028   0.001  -0.007  -0.002  -0.015   0.004   0.007
 -0.054  -0.727   0.021   0.057   0.701  -0.017   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.138   0.021  -0.601  -0.121  -0.017   0.582  -0.036   0.001   0.008   0.004   0.008   0.023  -0.007
  0.018  -0.052   0.024  -0.028   0.077  -0.036   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.009  -0.007   0.005   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.007   0.010  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.013
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.010
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.022
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.409   0.476   0.000   0.884
   19        0.408   0.476   0.000   0.884
   20        0.410   0.478   0.000   0.889
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.477   0.000   0.886
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.477   0.000   0.887
   27        0.410   0.478   0.000   0.887
   28        0.408   0.475   0.000   0.884
   29        0.409   0.476   0.000   0.885
   30        0.408   0.475   0.000   0.883
   31        0.407   0.473   0.000   0.880
   32        0.670   1.044   0.000   1.714
   33        0.669   1.042   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.668   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.714
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.043   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.670   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.714
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.670   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.045   0.000   1.715
   55        0.671   1.045   0.000   1.715
   56        0.671   1.045   0.000   1.716
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.671   1.044   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.715
   64        0.675   1.050   0.000   1.725
   65        0.673   1.047   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.716
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.715
   77        0.672   1.043   0.000   1.715
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.648   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.700   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.699   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.740   0.000   5.292
   97        1.553   3.738   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.286
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.287
  108        1.551   3.735   0.000   5.286
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.284
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.552   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.257
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.705   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.754   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.305
  144        1.558   3.635   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.244
  153        1.553   3.691   0.000   5.244
  154        1.554   3.692   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.732   0.000   5.288
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.288
  165        1.555   3.734   0.000   5.288
  166        1.555   3.734   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.253
  178        1.557   3.641   0.000   5.198
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.253
  184        1.554   3.699   0.000   5.252
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.700   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.741   0.000   5.294
  196        1.554   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.741   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.553   3.743   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.304
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.690   5.980   7.124
--------------------------------------------------
tot        237.900 629.228   6.423 873.550



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.064
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114       -0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000  -0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150        0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.048   2.644   2.701
--------------------------------------------------
tot          0.038   0.198   2.644   2.880

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    152.3543: real time    153.0899
    FORNL :  cpu time      0.6786: real time      0.6815
    STRESS:  cpu time      2.0291: real time      2.0379
    FORCOR:  cpu time      0.0305: real time      0.0307
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14295.27978-13303.25763-14468.85688   379.07401  -310.02349   960.59941
  Hartree  8856.64014  9797.06523  8750.78722   244.89153  -204.05571   753.37282
  E(xc)   -3237.61344 -3234.02370 -3237.05901    -1.08474     0.19008     0.07405
  Local  -10622.13831-12529.36398-10327.78868  -626.08876   515.72950 -1710.75139
  n-local  -222.18044  -279.20718  -247.60258    13.74196    -0.63186    -1.49913
  augment   747.40323   752.22206   751.02914    -2.14642     0.33486    -0.56286
  Kinetic 19503.48924 19513.59729 19523.52652    -1.52502    13.86102    -1.53292
  Fock    -3108.61940 -3103.00711 -3108.37251    -1.15182    -1.17190     0.34476
  -------------------------------------------------------------------------------------
  Total     -78.39229   -86.06855   -64.43031     5.71075    14.23250     0.04474
  in kB     -41.44136   -45.49934   -34.06048     3.01893     7.52388     0.02365
  external pressure =      -40.33 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
 -----------------------------------------------------------------------------------------------
   0.439E+01 -.228E+02 0.348E+02   -.465E+01 0.226E+02 -.343E+02   0.210E+00 0.163E+00 -.404E+00
   -.115E+01 -.138E+02 0.244E+02   0.843E+00 0.134E+02 -.239E+02   0.242E+00 0.323E+00 -.340E+00
   -.611E+01 0.130E+02 0.430E+02   0.597E+01 -.134E+02 -.423E+02   0.105E+00 0.312E+00 -.512E+00
   0.108E+01 -.119E+02 0.366E+02   -.135E+01 0.115E+02 -.360E+02   0.210E+00 0.306E+00 -.455E+00
   0.121E+01 -.122E+02 0.364E+02   -.148E+01 0.119E+02 -.358E+02   0.210E+00 0.248E+00 -.436E+00
   0.366E+01 -.725E+01 0.299E+02   -.393E+01 0.693E+01 -.294E+02   0.214E+00 0.243E+00 -.433E+00
   0.555E+01 -.544E+01 0.352E+02   -.587E+01 0.511E+01 -.346E+02   0.248E+00 0.262E+00 -.436E+00
   0.302E+01 -.931E+01 0.341E+02   -.333E+01 0.900E+01 -.336E+02   0.243E+00 0.251E+00 -.436E+00
   0.917E+00 0.592E+01 -.339E+02   -.695E+00 -.556E+01 0.333E+02   -.176E+00 -.288E+00 0.484E+00
   0.239E+00 0.103E+02 -.345E+02   -.228E-01 -.999E+01 0.340E+02   -.167E+00 -.241E+00 0.437E+00
   -.365E+01 0.152E+02 -.337E+02   0.389E+01 -.149E+02 0.331E+02   -.187E+00 -.267E+00 0.475E+00
   -.174E+01 0.969E+01 -.314E+02   0.204E+01 -.936E+01 0.309E+02   -.226E+00 -.258E+00 0.424E+00
   -.533E+01 0.361E+01 -.310E+02   0.564E+01 -.330E+01 0.305E+02   -.242E+00 -.245E+00 0.443E+00
   -.171E+02 0.208E+02 -.708E+02   0.171E+02 -.203E+02 0.697E+02   0.406E-02 -.392E+00 0.806E+00
   -.523E+00 0.124E+02 -.351E+02   0.840E+00 -.120E+02 0.346E+02   -.244E+00 -.270E+00 0.445E+00
   -.324E+01 0.700E+01 -.328E+02   0.350E+01 -.666E+01 0.322E+02   -.210E+00 -.260E+00 0.423E+00
   -.168E+02 -.380E+01 -.636E+01   0.158E+02 0.355E+01 0.551E+01   0.112E+01 0.303E+00 0.889E+00
   -.141E+02 -.746E+01 -.547E+01   0.132E+02 0.670E+01 0.465E+01   0.954E+00 0.847E+00 0.855E+00
   -.139E+02 -.693E+01 -.560E+01   0.131E+02 0.612E+01 0.484E+01   0.889E+00 0.898E+00 0.792E+00
   -.115E+02 -.783E+01 -.238E+01   0.111E+02 0.706E+01 0.188E+01   0.454E+00 0.855E+00 0.515E+00
   -.128E+02 -.695E+01 -.681E+01   0.120E+02 0.627E+01 0.592E+01   0.885E+00 0.758E+00 0.923E+00
   -.138E+02 -.664E+01 -.500E+01   0.130E+02 0.586E+01 0.415E+01   0.931E+00 0.862E+00 0.888E+00
   -.136E+02 -.698E+01 -.522E+01   0.127E+02 0.622E+01 0.449E+01   0.989E+00 0.837E+00 0.762E+00
   0.144E+02 0.772E+01 0.556E+01   -.135E+02 -.695E+01 -.469E+01   -.922E+00 -.851E+00 -.901E+00
   0.135E+02 0.575E+01 0.550E+01   -.127E+02 -.497E+01 -.474E+01   -.883E+00 -.871E+00 -.799E+00
   0.155E+02 0.620E+01 0.989E+01   -.147E+02 -.554E+01 -.921E+01   -.822E+00 -.731E+00 -.697E+00
   0.146E+02 0.102E+02 0.630E+01   -.137E+02 -.924E+01 -.538E+01   -.895E+00 -.101E+01 -.951E+00
   0.139E+02 0.724E+01 0.455E+01   -.130E+02 -.648E+01 -.382E+01   -.996E+00 -.845E+00 -.760E+00
   0.129E+02 0.137E+01 0.246E+01   -.120E+02 -.661E+00 -.162E+01   -.964E+00 -.789E+00 -.865E+00
   0.135E+02 0.750E+01 0.540E+01   -.126E+02 -.673E+01 -.471E+01   -.964E+00 -.864E+00 -.717E+00
   0.134E+02 0.908E+01 0.345E+01   -.124E+02 -.843E+01 -.265E+01   -.101E+01 -.720E+00 -.825E+00
   -.216E+02 -.143E+02 -.216E+02   0.237E+02 0.145E+02 0.211E+02   -.199E+01 -.230E+00 0.566E+00
   -.183E+02 -.179E+02 -.236E+02   0.205E+02 0.183E+02 0.228E+02   -.209E+01 -.365E+00 0.795E+00
   -.254E+02 -.115E+02 -.160E+02   0.274E+02 0.118E+02 0.154E+02   -.192E+01 -.256E+00 0.563E+00
   -.217E+02 -.648E+01 -.247E+02   0.238E+02 0.671E+01 0.240E+02   -.207E+01 -.220E+00 0.673E+00
   -.207E+02 -.121E+02 -.218E+02   0.228E+02 0.123E+02 0.211E+02   -.199E+01 -.232E+00 0.746E+00
   -.209E+02 -.146E+02 -.194E+02   0.230E+02 0.151E+02 0.189E+02   -.203E+01 -.394E+00 0.578E+00
   -.190E+02 -.135E+02 -.191E+02   0.211E+02 0.137E+02 0.184E+02   -.200E+01 -.268E+00 0.716E+00
   -.195E+02 -.109E+02 -.203E+02   0.216E+02 0.112E+02 0.197E+02   -.206E+01 -.323E+00 0.643E+00
   0.269E+02 0.806E+01 0.188E+02   -.295E+02 -.865E+01 -.185E+02   0.251E+01 0.587E+00 -.420E+00
   0.222E+02 0.130E+02 0.212E+02   -.243E+02 -.132E+02 -.204E+02   0.200E+01 0.222E+00 -.836E+00
   0.212E+02 0.144E+02 0.218E+02   -.232E+02 -.147E+02 -.211E+02   0.200E+01 0.272E+00 -.664E+00
   0.206E+02 0.142E+02 0.199E+02   -.226E+02 -.144E+02 -.194E+02   0.200E+01 0.232E+00 -.538E+00
   -.148E+00 0.108E+02 0.253E+02   -.282E+01 -.116E+02 -.241E+02   0.290E+01 0.727E+00 -.117E+01
   0.211E+02 0.121E+02 0.198E+02   -.230E+02 -.124E+02 -.192E+02   0.190E+01 0.278E+00 -.599E+00
   0.208E+02 0.118E+02 0.213E+02   -.228E+02 -.121E+02 -.207E+02   0.201E+01 0.248E+00 -.683E+00
   0.210E+02 0.131E+02 0.201E+02   -.231E+02 -.134E+02 -.194E+02   0.203E+01 0.288E+00 -.680E+00
   -.855E+01 0.455E+01 -.271E+02   0.110E+02 -.467E+01 0.245E+02   -.243E+01 0.120E+00 0.258E+01
   0.712E+01 0.186E+01 -.402E+02   -.395E+01 -.244E+01 0.376E+02   -.313E+01 0.565E+00 0.255E+01
   -.107E+02 0.134E+02 -.286E+02   0.130E+02 -.131E+02 0.258E+02   -.228E+01 -.323E+00 0.271E+01
   -.999E+01 0.101E+02 -.307E+02   0.123E+02 -.988E+01 0.276E+02   -.222E+01 -.261E+00 0.299E+01
   -.944E+01 0.835E+01 -.296E+02   0.117E+02 -.815E+01 0.268E+02   -.219E+01 -.205E+00 0.275E+01
   -.142E+02 0.860E+01 -.339E+02   0.160E+02 -.847E+01 0.306E+02   -.174E+01 -.134E+00 0.336E+01
   -.718E+01 0.112E+02 -.292E+02   0.955E+01 -.110E+02 0.264E+02   -.233E+01 -.261E+00 0.286E+01
   -.880E+01 0.110E+02 -.282E+02   0.111E+02 -.106E+02 0.255E+02   -.222E+01 -.377E+00 0.273E+01
   0.123E+02 -.144E+02 0.305E+02   -.146E+02 0.141E+02 -.277E+02   0.231E+01 0.296E+00 -.282E+01
   0.102E+02 -.101E+02 0.267E+02   -.125E+02 0.987E+01 -.240E+02   0.226E+01 0.220E+00 -.268E+01
   0.981E+01 -.426E+01 0.301E+02   -.122E+02 0.380E+01 -.271E+02   0.233E+01 0.465E+00 -.291E+01
   0.928E+01 -.101E+02 0.312E+02   -.116E+02 0.978E+01 -.285E+02   0.227E+01 0.313E+00 -.266E+01
   0.380E+01 -.182E+02 0.293E+02   -.611E+01 0.176E+02 -.266E+02   0.226E+01 0.510E+00 -.268E+01
   0.869E+01 -.896E+01 0.278E+02   -.110E+02 0.872E+01 -.250E+02   0.231E+01 0.248E+00 -.279E+01
   0.936E+01 -.726E+01 0.301E+02   -.116E+02 0.701E+01 -.272E+02   0.215E+01 0.257E+00 -.279E+01
   0.918E+01 -.103E+02 0.306E+02   -.114E+02 0.100E+02 -.277E+02   0.218E+01 0.324E+00 -.290E+01
   0.322E+01 -.256E+02 0.594E+01   -.627E+01 0.239E+02 -.380E+01   0.299E+01 0.170E+01 -.212E+01
   -.252E+01 -.128E+02 -.166E+02   -.104E+01 0.109E+02 0.189E+02   0.350E+01 0.186E+01 -.231E+01
   -.150E+01 -.182E+02 -.140E+02   -.192E+01 0.162E+02 0.160E+02   0.336E+01 0.206E+01 -.196E+01
   -.176E+01 -.210E+02 -.131E+02   -.186E+01 0.187E+02 0.152E+02   0.357E+01 0.224E+01 -.204E+01
   -.942E+00 -.212E+02 -.128E+02   -.242E+01 0.190E+02 0.148E+02   0.330E+01 0.212E+01 -.196E+01
   0.530E+00 -.185E+02 -.147E+02   -.392E+01 0.163E+02 0.168E+02   0.333E+01 0.215E+01 -.202E+01
   -.500E+00 -.178E+02 -.130E+02   -.300E+01 0.156E+02 0.151E+02   0.344E+01 0.209E+01 -.204E+01
   -.135E+00 -.212E+02 -.132E+02   -.330E+01 0.190E+02 0.152E+02   0.337E+01 0.214E+01 -.199E+01
   0.229E+01 0.185E+02 0.144E+02   0.118E+01 -.164E+02 -.164E+02   -.342E+01 -.208E+01 0.196E+01
   0.180E+00 0.185E+02 0.121E+02   0.322E+01 -.163E+02 -.141E+02   -.334E+01 -.220E+01 0.198E+01
   0.144E+02 0.327E+02 0.231E+02   -.112E+02 -.303E+02 -.251E+02   -.317E+01 -.237E+01 0.190E+01
   0.829E+00 0.194E+02 0.131E+02   0.263E+01 -.175E+02 -.152E+02   -.340E+01 -.188E+01 0.202E+01
   -.127E+00 0.174E+02 0.149E+02   0.359E+01 -.153E+02 -.170E+02   -.340E+01 -.208E+01 0.201E+01
   0.862E+00 0.188E+02 0.941E+01   0.265E+01 -.167E+02 -.115E+02   -.345E+01 -.210E+01 0.203E+01
   -.209E+01 0.241E+02 0.170E+02   0.534E+01 -.217E+02 -.188E+02   -.318E+01 -.233E+01 0.178E+01
   0.939E+00 0.199E+02 0.144E+02   0.246E+01 -.176E+02 -.164E+02   -.334E+01 -.226E+01 0.194E+01
   0.697E+02 0.666E+02 -.185E+02   -.826E+02 -.793E+02 0.256E+02   0.105E+02 0.104E+02 -.578E+01
   0.665E+02 0.675E+02 -.187E+02   -.793E+02 -.802E+02 0.249E+02   0.104E+02 0.103E+02 -.511E+01
   0.658E+02 0.694E+02 -.157E+02   -.786E+02 -.820E+02 0.220E+02   0.104E+02 0.102E+02 -.520E+01
   0.655E+02 0.690E+02 -.186E+02   -.784E+02 -.817E+02 0.250E+02   0.105E+02 0.103E+02 -.526E+01
   -.265E+02 0.924E+02 -.344E+02   0.104E+02 -.105E+03 0.420E+02   0.132E+02 0.105E+02 -.623E+01
   0.631E+02 0.671E+02 -.189E+02   -.757E+02 -.798E+02 0.254E+02   0.102E+02 0.104E+02 -.532E+01
   0.655E+02 0.656E+02 -.178E+02   -.784E+02 -.782E+02 0.242E+02   0.105E+02 0.103E+02 -.522E+01
   0.655E+02 0.685E+02 -.196E+02   -.784E+02 -.810E+02 0.261E+02   0.105E+02 0.102E+02 -.527E+01
   -.666E+02 -.685E+02 0.150E+02   0.796E+02 0.811E+02 -.213E+02   -.105E+02 -.103E+02 0.515E+01
   -.643E+02 -.772E+02 0.140E+02   0.773E+02 0.894E+02 -.205E+02   -.106E+02 -.993E+01 0.529E+01
   -.697E+02 -.662E+02 0.185E+02   0.827E+02 0.785E+02 -.247E+02   -.105E+02 -.100E+02 0.508E+01
   -.693E+02 -.554E+02 0.858E+01   0.822E+02 0.679E+02 -.146E+02   -.104E+02 -.102E+02 0.489E+01
   -.649E+02 -.654E+02 0.169E+02   0.777E+02 0.779E+02 -.232E+02   -.104E+02 -.102E+02 0.520E+01
   -.649E+02 -.732E+02 0.212E+02   0.776E+02 0.864E+02 -.277E+02   -.103E+02 -.108E+02 0.536E+01
   -.621E+02 -.714E+02 0.237E+02   0.749E+02 0.843E+02 -.305E+02   -.103E+02 -.105E+02 0.550E+01
   -.634E+02 -.644E+02 0.198E+02   0.762E+02 0.770E+02 -.266E+02   -.104E+02 -.102E+02 0.552E+01
   -.294E+02 -.595E+02 -.841E+02   0.360E+02 0.673E+02 0.100E+03   -.538E+01 -.637E+01 -.131E+02
   -.120E+02 -.521E+02 -.110E+03   0.160E+02 0.607E+02 0.128E+03   -.327E+01 -.701E+01 -.143E+02
   -.359E+02 -.449E+02 -.903E+02   0.433E+02 0.527E+02 0.106E+03   -.596E+01 -.627E+01 -.127E+02
   -.334E+02 -.496E+02 -.898E+02   0.406E+02 0.573E+02 0.105E+03   -.584E+01 -.623E+01 -.125E+02
   -.322E+02 -.520E+02 -.918E+02   0.392E+02 0.597E+02 0.108E+03   -.567E+01 -.631E+01 -.128E+02
   -.348E+02 -.458E+02 -.940E+02   0.423E+02 0.531E+02 0.110E+03   -.610E+01 -.593E+01 -.127E+02
   -.291E+02 -.458E+02 -.904E+02   0.360E+02 0.535E+02 0.106E+03   -.564E+01 -.628E+01 -.127E+02
   -.332E+02 -.484E+02 -.882E+02   0.407E+02 0.559E+02 0.104E+03   -.606E+01 -.607E+01 -.124E+02
   0.364E+02 0.452E+02 0.928E+02   -.436E+02 -.528E+02 -.108E+03   0.588E+01 0.618E+01 0.127E+02
   0.322E+02 0.478E+02 0.876E+02   -.391E+02 -.555E+02 -.103E+03   0.563E+01 0.630E+01 0.128E+02
   0.394E+02 0.624E+02 0.923E+02   -.467E+02 -.704E+02 -.107E+03   0.590E+01 0.649E+01 0.123E+02
   0.356E+02 0.481E+02 0.916E+02   -.433E+02 -.556E+02 -.107E+03   0.625E+01 0.615E+01 0.127E+02
   0.281E+02 0.410E+02 0.930E+02   -.352E+02 -.486E+02 -.108E+03   0.577E+01 0.621E+01 0.124E+02
   0.325E+02 0.501E+02 0.849E+02   -.398E+02 -.578E+02 -.101E+03   0.592E+01 0.626E+01 0.127E+02
   0.306E+02 0.535E+02 0.938E+02   -.376E+02 -.611E+02 -.109E+03   0.573E+01 0.621E+01 0.127E+02
   0.321E+02 0.484E+02 0.928E+02   -.393E+02 -.561E+02 -.109E+03   0.581E+01 0.627E+01 0.128E+02
   -.107E+03 -.481E+01 0.750E+01   0.124E+03 0.640E+01 -.102E+02   -.141E+02 -.130E+01 0.214E+01
   -.598E+02 -.896E+00 -.878E+02   0.814E+02 -.644E+00 0.860E+02   -.176E+02 0.129E+01 0.154E+01
   -.106E+03 -.766E-01 0.891E+01   0.123E+03 0.184E+01 -.119E+02   -.139E+02 -.145E+01 0.243E+01
   -.104E+03 -.261E+01 0.937E+01   0.121E+03 0.433E+01 -.124E+02   -.138E+02 -.140E+01 0.241E+01
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 -----------------------------------------------------------------------------------------------
   0.177E+01 -.205E+01 0.296E+01   -.409E-12 0.711E-14 0.195E-12   -.146E+01 0.183E+01 -.242E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59952      2.63956      4.98992         0.007372      0.001543     -0.002680
      1.59305     -1.04989     11.89608         0.001086     -0.002208     -0.000148
      1.79944     10.14906      5.01244         0.001836     -0.002091      0.005208
     -0.18900      6.46982     11.88527         0.002294      0.000329     -0.002005
     10.91309      2.61405      5.00831         0.000600      0.001481      0.001274
      8.92609     -1.03944     11.88242        -0.001049      0.001556     -0.002268
      9.10236     10.11781      5.01765        -0.001017      0.005569     -0.001228
      7.11942      6.48042     11.86571        -0.000053      0.004378      0.000236
     -0.05208      1.26629      1.86117        -0.000611     -0.001689      0.003007
     -2.02206     -2.40599      8.75802        -0.000425      0.000289      0.000464
     -1.86121      8.76628      1.86557        -0.001249     -0.003761     -0.001838
     -3.82686      5.12475      8.74978         0.001481     -0.003826     -0.000226
      7.28053      1.24551      1.88877        -0.000901      0.001424      0.001127
      5.31296     -2.36613      8.72385         0.002039     -0.002222     -0.000741
      5.48239      8.77593      1.86613         0.000452      0.002353      0.001509
      3.48503      5.11961      8.75504         0.000504     -0.000030     -0.000399
      1.85992     -5.26888     12.34201         0.000265      0.000339      0.003564
      2.04216      5.94957      5.45297        -0.001413     -0.001266     -0.000792
      0.05821      2.29509     12.32521        -0.001042      0.002518      0.005089
     11.18782     -1.58506      5.45234        -0.006992     -0.003124      0.003421
      9.17885     -5.23864     12.33033         0.000657     -0.003332      0.003312
      9.36976      5.94446      5.45203         0.004705     -0.001347     -0.000663
      7.37903      2.27799     12.33301        -0.001261     -0.007215      0.002774
     -0.30338      5.45394      1.42258         0.005307      0.003713     -0.000446
     -2.27786      1.81512      8.31033         0.005009     -0.003365     -0.001925
     -2.12333     12.95836      1.40563         0.005365      0.004176      0.001780
     -4.10205      9.29596      8.31135         0.001642      0.002220      0.003730
      7.01755      5.44708      1.43409        -0.001182      0.002066     -0.000370
      5.04290      1.78607      8.31029         0.000641      0.001781      0.000658
      5.22547     12.95936      1.42121         0.004759     -0.003419      0.000215
      3.22479      9.34160      8.30449         0.000085      0.001243      0.001717
      3.83022      5.38886      1.16271        -0.001483      0.002090      0.001733
      1.84931      1.73678      8.05015        -0.001517      0.000393     -0.003912
      2.03336     12.88983      1.14093        -0.002191      0.004161      0.002517
      0.02906      9.28659      8.04456         0.005777     -0.002273      0.008278
     11.15712      5.38558      1.16750        -0.001346      0.000047      0.000727
      9.19560      1.74104      8.06874         0.000290      0.004490      0.002452
      9.34929     12.90968      1.15387         0.000435      0.004876      0.002344
      7.36392      9.23827      8.06168        -0.007132      0.004960      0.001149
     -0.29111     -1.50374      5.70984        -0.005262     -0.001140     -0.009022
     -2.28158     -5.16828     12.57114         0.000025      0.000342      0.000974
     -2.09158      6.01483      5.70973         0.003197     -0.004879      0.002272
     -4.08517      2.33574     12.58453         0.005064      0.003734     -0.001293
      7.11054     -1.50683      5.72975        -0.008307      0.000426     -0.002534
      5.04498     -5.17870     12.59717         0.002529      0.003443      0.002502
      5.22820      5.99980      5.71906        -0.000350     -0.003621     -0.002387
      3.24515      2.35029     12.58483         0.015221     -0.004460     -0.004967
      3.77023      2.41162      1.04520         0.001619      0.000311      0.002212
      1.76948     -1.27162      8.00901         0.002909     -0.003416     -0.005989
      1.97405      9.92098      1.05495        -0.002513      0.006288      0.005296
     -0.00798      6.29480      7.93971         0.005120     -0.003335     -0.000472
     11.10656      2.40149      1.06630        -0.000710     -0.000455      0.000145
      9.18790     -1.24203      7.96523         0.000603     -0.000317     -0.000705
      9.30033      9.92443      1.05901        -0.005296      0.001754      0.006132
      7.31868      6.26029      7.94439        -0.003577      0.002433      0.002057
     -0.23511      1.48041      5.81972         0.008170     -0.001268     -0.000882
     -2.22423     -2.18676     12.68712        -0.000123     -0.000256      0.001464
     -2.05283      8.99744      5.81587         0.008719     -0.002071     -0.000675
     -4.03005      5.31178     12.68255         0.000781      0.003083     -0.000990
      7.10276      1.46641      5.83308         0.000177      0.002871      0.001334
      5.09612     -2.19440     12.70114        -0.002860     -0.001469     -0.002058
      5.27614      8.98597      5.82355        -0.006248     -0.001004     -0.001232
      3.29456      5.33213     12.68120        -0.003131      0.006118      0.009889
      3.64008     -0.21111      2.67314         0.004597      0.001172     -0.008684
      1.61387     -3.87059      9.63899         0.000579      0.001599      0.002724
      1.83883      7.31375      2.72350        -0.001133     -0.000659     -0.003444
     -0.13374      3.67786      9.60357         0.006268     -0.002341     -0.002962
     10.96204     -0.21071      2.72541        -0.002562      0.002836     -0.002210
      8.99068     -3.85835      9.61529         0.001063      0.003889      0.006763
      9.16296      7.31278      2.72636        -0.002710     -0.003749     -0.001279
      7.18228      3.64855      9.61504        -0.004532      0.002872      0.002429
     -0.09888      4.08994      4.15057        -0.003269     -0.000820      0.003009
     -2.08243      0.42595     11.02618        -0.003353     -0.003566     -0.005744
     -1.96524     11.59625      4.11850        -0.012614     -0.012389      0.010113
     -3.88973      7.92571     11.02866        -0.001565      0.000078      0.003465
      7.22499      4.07962      4.16038        -0.003521     -0.003678     -0.003010
      5.23717      0.41645     11.03645         0.003013     -0.002601     -0.010303
      5.46134     11.59007      4.14736         0.004847     -0.002192     -0.003241
      3.43431      7.94526     11.02263         0.002968     -0.001385      0.002974
     -1.80600     -1.94490      5.85487         0.000969      0.007363      0.007991
     -3.80206     -5.61251     12.70336        -0.001040     -0.000459      0.000728
     -3.61373      5.57438      5.83862        -0.002712      0.001892      0.001820
     -5.60656      1.89599     12.71861        -0.002415     -0.004743      0.000091
      5.60538     -1.96609      5.91830         0.005894      0.003710     -0.009069
      3.52709     -5.63382     12.73169        -0.001214      0.000058      0.000110
      3.70484      5.56265      5.84610         0.000297     -0.001956      0.001954
      1.72193      1.91652     12.71648        -0.006177     -0.005753      0.003234
      5.35317      5.82771      1.03924         0.001130     -0.004697     -0.001642
      3.37642      2.15725      7.91988        -0.001532     -0.003680      0.001065
      3.55826     13.32019      1.02518         0.000428     -0.000992      0.000109
      1.55481      9.72120      7.92652         0.002238     -0.003240     -0.004310
     12.67946      5.82654      1.03717        -0.002860     -0.001811     -0.002702
     10.70955      2.20524      7.92744        -0.003160     -0.002828     -0.001178
     10.86968     13.35284      1.01191        -0.002834     -0.001389     -0.000055
      8.88603      9.66994      7.91865        -0.000153      0.000415     -0.002573
      3.87732      1.35065      2.25773         0.002088     -0.000077     -0.001623
      1.79600     -2.28734      9.26407        -0.005214     -0.003097      0.009704
      2.10209      8.86876      2.27828         0.001001     -0.004210     -0.003508
      0.12274      5.23738      9.16230         0.005088      0.000933     -0.002148
     11.22164      1.34939      2.29273         0.003288      0.005839     -0.002731
      9.29230     -2.30499      9.18256        -0.002048      0.001221      0.000991
      9.41729      8.87077      2.28360        -0.000683      0.000953     -0.000799
      7.44919      5.20134      9.16212         0.001428      0.001964      0.003672
     -0.36036      2.53416      4.59714        -0.000531     -0.002066      0.000857
     -2.33801     -1.13345     11.46254         0.003349      0.004238      0.002220
     -2.20270     10.04473      4.58769        -0.002339      0.002526     -0.007593
     -4.16454      6.37116     11.46665        -0.001663      0.004848     -0.000784
      6.97413      2.52509      4.61426        -0.000065     -0.001257     -0.007283
      4.97225     -1.13885     11.47965         0.000565     -0.002101      0.002628
      5.17899     10.03750      4.59483        -0.000045      0.007269     -0.000658
      3.17235      6.38395     11.45431        -0.002324     -0.001762     -0.002393
      5.02610      2.31731      0.09391        -0.000445     -0.000387     -0.001612
      3.08975     -1.44238      7.15333        -0.010553      0.007362      0.004252
      3.22088      9.85474      0.08536        -0.002092     -0.003539      0.001699
      1.23798      6.21809      6.96918         0.000408     -0.000737      0.002536
     12.35617      2.31560      0.10014        -0.005670     -0.000999      0.002217
     10.42899     -1.32705      6.99213        -0.003474      0.009046      0.002893
     10.54981      9.83841      0.09533         0.000797      0.001283      0.000896
      8.56268      6.19523      6.97083        -0.001759      0.000088     -0.000711
     -1.48080      1.55677      6.78855         0.003662     -0.002012      0.006699
     -3.46892     -2.10463     13.65955        -0.004501     -0.000647     -0.000324
     -3.29499      9.06149      6.79096        -0.001339      0.001096     -0.001168
     -5.26980      5.39293     13.65937         0.002733     -0.002954     -0.004993
      5.84707      1.52644      6.79197         0.005863     -0.000070      0.000836
      3.85353     -2.11405     13.67504         0.000722      0.000368      0.000212
      4.01747      9.07586      6.77781         0.001334      0.003885     -0.002863
      2.04876      5.40887     13.65197         0.005993      0.001152     -0.005656
      4.84935     -1.08375      2.04475        -0.000291     -0.000336     -0.004086
      2.83901     -4.70972      8.97528        -0.011066     -0.001743      0.003606
      3.04770      6.42730      2.09864        -0.002717      0.003031      0.001546
      1.07920      2.79264      8.98034        -0.002113      0.000973      0.000272
     12.17541     -1.08819      2.09677        -0.001448     -0.001212     -0.003869
     10.19695     -4.76216      9.01101         0.001881      0.002324      0.000372
     10.37507      6.42909      2.10126        -0.001440     -0.000684      0.002825
      8.40151      2.75968      9.01605         0.000724      0.001349     -0.001120
     -1.30976      4.97804      4.76962         0.003438     -0.001082     -0.006152
     -3.30347      1.29417     11.65184        -0.002064      0.005834     -0.001130
      0.44435     -2.54170      4.73747         0.004693     -0.004555     -0.003422
     -5.09632      8.82483     11.64236         0.001249     -0.001445      0.000490
      6.00846      4.95975      4.78125         0.006633      0.001855     -0.002883
      4.02532      1.30534     11.65315         0.001500     -0.003660     -0.005809
      4.27379     12.49903      4.77230         0.005138     -0.007682     -0.002118
      2.22537      8.82297     11.65687        -0.000418      0.000824     -0.003879
      3.79267     -0.23051      4.26314        -0.004401     -0.000926      0.005849
      1.73124     -3.94959     11.22336        -0.000034     -0.003627      0.004997
      1.93529      7.26494      4.31496        -0.003082      0.000684      0.001877
     -0.04308      3.61975     11.19529         0.004583      0.000087     -0.004802
     11.05405     -0.26895      4.31702         0.002575     -0.000574      0.001245
      9.05948     -3.91187     11.20800         0.000300      0.000346      0.000277
      9.25846      7.26392      4.31836        -0.000220     -0.001352      0.003100
      7.25963      3.60364     11.20757         0.002250      0.003355      0.002239
     -0.18836      4.13544      2.55826         0.000142      0.006069     -0.002850
     -2.16818      0.48838      9.43494         0.002080      0.001946      0.001923
     -2.04987     11.62692      2.52851         0.007665      0.014641     -0.008219
     -3.97743      7.97103      9.43645        -0.003104      0.002206     -0.008455
      7.12473      4.12713      2.56880         0.001210      0.001679     -0.002473
      5.15366      0.46898      9.44476        -0.003119      0.006450      0.002516
      5.36091     11.64021      2.55518         0.002277      0.000795      0.005467
      3.33994      8.01541      9.43218        -0.002368      0.004401     -0.004859
      3.67934      3.87838      1.72462        -0.003368      0.001024     -0.004633
      1.67804      0.22856      8.61410        -0.000093     -0.004572     -0.006006
      1.87045     11.39098      1.72950         0.000382      0.005244     -0.003439
     -0.11715      7.77042      8.60099        -0.007229      0.005213     -0.000592
     11.01222      3.87507      1.73329        -0.003022      0.007616      0.002002
      9.08839      0.22857      8.63592        -0.002518      0.002714     -0.006927
      9.20428     11.40013      1.71953        -0.002178     -0.003040      0.000716
      7.21405      7.72725      8.62325         0.001623      0.001375      0.003126
     -0.13588      0.00759      5.15244         0.004193     -0.005261      0.001783
     -2.13470     -3.65647     12.01076         0.004012     -0.003247     -0.001498
     -1.94079      7.52595      5.14759        -0.002255     -0.004577      0.004580
     -3.94147      3.84202     12.01022         0.000202     -0.003840     -0.001704
      7.23106      0.00203      5.15499        -0.003300      0.004312     -0.000322
      5.18547     -3.66794     12.03488         0.001017     -0.000241     -0.003158
      5.37515      7.51130      5.16028         0.004979      0.005787     -0.002013
      3.39723      3.85880     12.01630         0.003228     -0.000690     -0.006804
      1.30883      4.54972      4.72777        -0.002804      0.004510     -0.000694
     -0.67903      0.89647     11.60418        -0.003589     -0.007117     -0.001254
     -0.55916     12.07293      4.68809         0.001284     -0.004250      0.005587
     -2.48028      8.37134     11.61419        -0.001663     -0.000637     -0.003249
      8.63444      4.54682      4.72608         0.000558      0.001630      0.003667
      6.64489      0.87709     11.61254        -0.002766      0.002586      0.002255
      6.87309     12.04081      4.72348         0.002103     -0.000993      0.005589
      4.84263      8.40071     11.60174        -0.000380      0.000712     -0.001860
      2.22385     -0.68813      2.13884        -0.003955     -0.004155      0.001704
      0.21444     -4.34746      9.05937        -0.002303     -0.005469     -0.004729
      0.42998      6.85297      2.14974         0.000227     -0.003137      0.001326
     -1.54105      3.21446      9.03043        -0.000066     -0.002664      0.001611
      9.55521     -0.67365      2.14665         0.004693      0.002362      0.000994
      7.58416     -4.30197      9.02157        -0.001341     -0.003900     -0.004186
      7.75354      6.84638      2.15850         0.005495     -0.000334      0.001517
      5.77827      3.18711      9.03066         0.003656     -0.001265      0.001715
      1.16770      1.77243      6.57721        -0.003051     -0.003458     -0.001797
     -0.82374     -1.89137     13.44894        -0.000466     -0.001285     -0.000670
     -0.65284      9.31385      6.56949        -0.004341     -0.002953     -0.000467
     -2.61913      5.59735     13.42717         0.003063     -0.001476     -0.004663
      8.49542      1.76956      6.60502         0.000356     -0.000937      0.000831
      6.49919     -1.89631     13.45646        -0.003464     -0.002244      0.001557
      6.66868      9.27624      6.59679        -0.001506      0.001429      0.000313
      4.69028      5.63638     13.44374         0.002183      0.001483      0.000503
      2.37201      2.11814      0.28398        -0.002904     -0.003158     -0.002979
      0.41657     -1.55428      7.16724        -0.002788     -0.000326     -0.000594
      0.57431      9.62120      0.29586         0.000062     -0.002200     -0.005507
     -1.40584      5.98466      7.18043         0.003143     -0.003594     -0.006453
      9.70760      2.10295      0.30638        -0.005206     -0.003073      0.000851
      7.80414     -1.52888      7.19126        -0.004602     -0.002261      0.009147
      7.90103      9.62792      0.29710         0.000716      0.001325      0.008565
      5.91632      5.96411      7.18796         0.003692     -0.000050      0.002922
      3.84872     -1.55902      5.48934         0.003829     -0.001941      0.019508
 -----------------------------------------------------------------------------------
    total drift:                                0.008047      0.046319      0.085359


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84810931 eV

  energy  without entropy=    -2156.84810931  energy(sigma->0) =    -2156.84810931

 d Force = 0.1908441E-03[ 0.816E-04, 0.300E-03]  d Energy = 0.2054421E-03-0.146E-04
 d Force =-0.1620971E+01[-0.162E+01,-0.162E+01]  d Ewald  =-0.1620971E+01 0.765E-07


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


    POTLOK:  cpu time      1.5814: real time      1.5869


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000205  1 .order   -0.000191   -0.000300   -0.000082
  (g-gl).g = 0.649E-03      g.g   = 0.680E-03  gl.gl    = 0.939E-03
 g(Force)  = 0.680E-03   g(Stress)= 0.000E+00 ortho     =-0.104E-03
 gamma     =   0.69145
 trial     =   0.49339
 opt step  =   0.61615  (harmonic =   0.67759) maximal distance =0.00125680
 next E    = -2156.848120   (d E  =  -0.00022)


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


    WAVPRE:  cpu time      0.0200: real time      0.0728
    FEWALD:  cpu time      0.0106: real time      0.0107
    ORTHCH:  cpu time      0.6669: real time      0.6703
    POTLOK:  cpu time      1.5753: real time      1.5808
    EDDIAG:  cpu time     81.9776: real time     82.4070
    CHARGE:  cpu time      0.2197: real time      0.2207
 writing wavefunctions
     LOOP+:  cpu time   2051.1468: real time   2068.9128


--------------------------------------- Ionic step       31  -------------------------------------------




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


    POTLOK:  cpu time      0.0555: real time      0.0558
    SETDIJ:  cpu time      1.5190: real time      1.5252
    TRIAL :  cpu time     85.1646: real time     85.6359
    CORREC:  cpu time     84.1698: real time     84.5972
    CHARGE:  cpu time      0.2230: real time      0.2240
    --------------------------------------------
      LOOP:  cpu time    171.1472: real time    172.0536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8792269E-03  (-0.7253826E-03)
 number of electron    1124.9999990 magnetization       3.0000002
 augmentation part      144.4797645 magnetization       2.2102257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.32891910
  -Hartree energ DENC   =    -27404.68315367
  -exchange      EXHF   =      4799.28081119
  -V(xc)+E(xc)   XCENC  =      1949.75890951
  PAW double counting   =    317103.81822181  -316273.27070121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.80628780
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84722911 eV

  energy without entropy =    -2156.84722911  energy(sigma->0) =    -2156.84722911
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0566
    SETDIJ:  cpu time      1.5221: real time      1.5274
    TRIAL :  cpu time     83.5498: real time     83.9945
    CORREC:  cpu time     83.8347: real time     84.2586
    CHARGE:  cpu time      0.2239: real time      0.2249
    --------------------------------------------
      LOOP:  cpu time    169.1879: real time    170.0720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7253835E-03  (-0.1413644E-03)
 number of electron    1124.9999990 magnetization       3.0000002
 augmentation part      144.4796419 magnetization       2.2102245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.32891910
  -Hartree energ DENC   =    -27404.96880689
  -exchange      EXHF   =      4799.28356408
  -V(xc)+E(xc)   XCENC  =      1949.76061786
  PAW double counting   =    317108.13829407  -316277.58925583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.52733885
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84795449 eV

  energy without entropy =    -2156.84795449  energy(sigma->0) =    -2156.84795449
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0547
    SETDIJ:  cpu time      1.5209: real time      1.5262
    TRIAL :  cpu time     87.0857: real time     87.5601
    CORREC:  cpu time     83.6001: real time     84.0048
    CHARGE:  cpu time      0.2231: real time      0.2242
    --------------------------------------------
      LOOP:  cpu time    172.4853: real time    173.3838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1413638E-03  (-0.2315621E-04)
 number of electron    1124.9999990 magnetization       3.0000002
 augmentation part      144.4796344 magnetization       2.2102074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.32891910
  -Hartree energ DENC   =    -27404.89926569
  -exchange      EXHF   =      4799.28074199
  -V(xc)+E(xc)   XCENC  =      1949.75885475
  PAW double counting   =    317110.21495419  -316279.66615435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.59219781
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84809585 eV

  energy without entropy =    -2156.84809585  energy(sigma->0) =    -2156.84809585
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0555
    SETDIJ:  cpu time      1.5247: real time      1.5294
    TRIAL :  cpu time     83.4553: real time     83.8288
    CORREC:  cpu time     83.5209: real time     84.0026
    CHARGE:  cpu time      0.2221: real time      0.2232
    --------------------------------------------
      LOOP:  cpu time    168.7897: real time    169.6535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2315621E-04  (-0.4901716E-05)
 number of electron    1124.9999990 magnetization       3.0000002
 augmentation part      144.4796979 magnetization       2.2102184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.32891910
  -Hartree energ DENC   =    -27404.87798559
  -exchange      EXHF   =      4799.28169230
  -V(xc)+E(xc)   XCENC  =      1949.75908405
  PAW double counting   =    317110.73586915  -316280.18551481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.61623516
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84811901 eV

  energy without entropy =    -2156.84811901  energy(sigma->0) =    -2156.84811901
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0563
    SETDIJ:  cpu time      1.5213: real time      1.5269
    TRIAL :  cpu time     83.3484: real time     83.7398
    CORREC:  cpu time     83.5441: real time     83.9454
    CHARGE:  cpu time      0.2239: real time      0.2249
    --------------------------------------------
      LOOP:  cpu time    168.6949: real time    169.5127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4901614E-05  (-0.1601260E-05)
 number of electron    1124.9999990 magnetization       3.0000002
 augmentation part      144.4797073 magnetization       2.2102231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.32891910
  -Hartree energ DENC   =    -27404.88622414
  -exchange      EXHF   =      4799.28268787
  -V(xc)+E(xc)   XCENC  =      1949.75953573
  PAW double counting   =    317110.89917309  -316280.34926643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.60900109
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84812391 eV

  energy without entropy =    -2156.84812391  energy(sigma->0) =    -2156.84812391
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0553
    SETDIJ:  cpu time      1.5198: real time      1.5252
    TRIAL :  cpu time     83.3457: real time     83.7467
    CORREC:  cpu time     83.5338: real time     83.9309
    CHARGE:  cpu time      0.2232: real time      0.2242
    --------------------------------------------
      LOOP:  cpu time    168.6787: real time    169.4961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1601260E-05  (-0.6823527E-06)
 number of electron    1124.9999990 magnetization       3.0000002
 augmentation part      144.4796807 magnetization       2.2102217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.32891910
  -Hartree energ DENC   =    -27404.88878746
  -exchange      EXHF   =      4799.28285065
  -V(xc)+E(xc)   XCENC  =      1949.75959282
  PAW double counting   =    317110.80818685  -316280.25832815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.60661130
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84812551 eV

  energy without entropy =    -2156.84812551  energy(sigma->0) =    -2156.84812551
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0566: real time      0.0570
    SETDIJ:  cpu time      1.5239: real time      1.5293
    TRIAL :  cpu time     83.5208: real time     83.9210
    CORREC:  cpu time     83.6647: real time     84.1044
    EDDIAG:  cpu time     81.4580: real time     81.8702
    CHARGE:  cpu time      0.2203: real time      0.2212
    --------------------------------------------
      LOOP:  cpu time    250.4452: real time    251.7167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6823466E-06  (-0.4715709E-06)
 number of electron    1124.9999990 magnetization       3.0000002
 augmentation part      144.4796709 magnetization       2.2102225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.32891910
  -Hartree energ DENC   =    -27404.88562547
  -exchange      EXHF   =      4799.28242990
  -V(xc)+E(xc)   XCENC  =      1949.75944464
  PAW double counting   =    317110.55611387  -316280.00604900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.60957323
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84812620 eV

  energy without entropy =    -2156.84812620  energy(sigma->0) =    -2156.84812620
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9952


 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  -6.4469       2  -6.3504       3  -6.4360       4  -6.3635       5  -6.4139
       6  -6.3729       7  -6.3765       8  -6.3879       9  -6.4152      10  -6.3645
      11  -6.3879      12  -6.3642      13  -6.4141      14  -6.1780      15  -6.3970
      16  -6.4143      17 -69.3459      18 -69.4001      19 -69.3972      20 -69.3612
      21 -69.3951      22 -69.4038      23 -69.3809      24 -69.4128      25 -69.3868
      26 -69.4110      27 -69.3752      28 -69.4003      29 -69.3855      30 -69.4152
      31 -69.4200      32 -84.0312      33 -84.0486      34 -84.0261      35 -84.0426
      36 -84.0313      37 -84.0159      38 -84.0192      39 -84.0080      40 -84.0122
      41 -84.0296      42 -84.0252      43 -84.0152      44 -83.8746      45 -84.0169
      46 -84.0312      47 -84.0172      48 -83.9896      49 -83.9728      50 -84.0168
      51 -84.0286      52 -84.0233      53 -83.9570      54 -84.0093      55 -84.0217
      56 -84.0244      57 -84.0270      58 -84.0375      59 -84.0107      60 -84.0050
      61 -84.0000      62 -84.0251      63 -84.0161      64 -83.6893      65 -83.6335
      66 -83.6809      67 -83.6972      68 -83.6847      69 -83.6740      70 -83.6876
      71 -83.6719      72 -83.6868      73 -83.6687      74 -83.7062      75 -83.6886
      76 -83.6860      77 -83.6603      78 -83.6784      79 -83.6772      80 -64.7131
      81 -64.7579      82 -64.7561      83 -64.7533      84 -64.6445      85 -64.7613
      86 -64.7677      87 -64.7502      88 -64.7639      89 -64.7617      90 -64.7677
      91 -64.7450      92 -64.7614      93 -64.7517      94 -64.7598      95 -64.7453
      96 -65.5745      97 -65.5359      98 -65.5704      99 -65.5812     100 -65.5682
     101 -65.5648     102 -65.5666     103 -65.5717     104 -65.5765     105 -65.5626
     106 -65.6185     107 -65.5680     108 -65.5687     109 -65.5435     110 -65.5755
     111 -65.5760     112 -64.6381     113 -64.7000     114 -64.6465     115 -64.6418
     116 -64.6564     117 -64.6223     118 -64.6332     119 -64.6549     120 -64.6520
     121 -64.6529     122 -64.6557     123 -64.6547     124 -64.6364     125 -64.6266
     126 -64.6492     127 -64.6418     128 -65.4796     129 -65.4353     130 -65.4510
     131 -65.4624     132 -65.4442     133 -65.4344     134 -65.4520     135 -65.4374
     136 -65.4467     137 -65.4407     138 -65.4786     139 -65.4562     140 -65.4579
     141 -65.4350     142 -65.4215     143 -65.4378     144 -64.7067     145 -64.3778
     146 -64.4249     147 -64.4307     148 -64.4276     149 -64.4077     150 -64.4251
     151 -64.4142     152 -64.4284     153 -64.4110     154 -64.4693     155 -64.4251
     156 -64.4241     157 -64.3970     158 -64.4346     159 -64.4172     160 -65.4544
     161 -65.4734     162 -65.4441     163 -65.4311     164 -65.4411     165 -65.4355
     166 -65.4284     167 -65.4384     168 -65.4614     169 -65.4396     170 -65.4406
     171 -65.4296     172 -65.4058     173 -65.4167     174 -65.4449     175 -65.4382
     176 -64.3982     177 -64.3887     178 -64.6921     179 -64.4043     180 -64.3998
     181 -64.3789     182 -64.4027     183 -64.3916     184 -64.4586     185 -64.3750
     186 -64.3954     187 -64.3948     188 -64.3993     189 -64.3857     190 -64.3931
     191 -64.3864     192 -65.5378     193 -65.5347     194 -65.5234     195 -65.5263
     196 -65.5253     197 -65.5123     198 -65.5267     199 -65.5177     200 -65.5320
     201 -65.5703     202 -65.5267     203 -65.5178     204 -65.5213     205 -65.4514
     206 -65.5170     207 -65.5311     208 -41.6570



 E-fermi :  -0.8660     XC(G=0):  -6.7119     alpha+bet : -9.1957

 Fermi energy:        -1.5388995996

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7908      1.00000
      2     -23.7651      1.00000
      3     -23.7541      1.00000
      4     -23.7507      1.00000
      5     -23.6391      1.00000
      6     -23.6284      1.00000
      7     -23.6147      1.00000
      8     -23.6130      1.00000
      9     -23.3742      1.00000
     10     -23.3436      1.00000
     11     -23.3370      1.00000
     12     -23.3179      1.00000
     13     -23.3054      1.00000
     14     -23.2868      1.00000
     15     -23.2718      1.00000
     16     -23.2533      1.00000
     17     -23.0717      1.00000
     18     -23.0459      1.00000
     19     -23.0337      1.00000
     20     -23.0212      1.00000
     21     -23.0188      1.00000
     22     -23.0124      1.00000
     23     -23.0001      1.00000
     24     -22.9961      1.00000
     25     -22.9927      1.00000
     26     -22.9805      1.00000
     27     -22.9618      1.00000
     28     -22.9587      1.00000
     29     -22.6277      1.00000
     30     -22.5927      1.00000
     31     -22.5771      1.00000
     32     -22.5547      1.00000
     33     -22.4582      1.00000
     34     -22.3886      1.00000
     35     -22.3729      1.00000
     36     -22.3581      1.00000
     37     -22.3516      1.00000
     38     -22.3303      1.00000
     39     -22.3172      1.00000
     40     -22.3111      1.00000
     41     -22.2993      1.00000
     42     -22.2990      1.00000
     43     -22.2791      1.00000
     44     -22.2686      1.00000
     45     -21.8525      1.00000
     46     -21.8507      1.00000
     47     -21.8326      1.00000
     48     -21.8282      1.00000
     49     -21.8255      1.00000
     50     -21.8247      1.00000
     51     -21.8230      1.00000
     52     -21.8188      1.00000
     53     -21.8155      1.00000
     54     -21.8131      1.00000
     55     -21.8117      1.00000
     56     -21.8106      1.00000
     57     -21.8030      1.00000
     58     -21.8017      1.00000
     59     -21.7996      1.00000
     60     -21.7970      1.00000
     61     -21.7960      1.00000
     62     -21.7933      1.00000
     63     -21.7836      1.00000
     64     -21.7794      1.00000
     65     -21.7402      1.00000
     66     -21.5483      1.00000
     67     -21.5060      1.00000
     68     -21.4905      1.00000
     69     -21.4882      1.00000
     70     -21.4690      1.00000
     71     -21.4154      1.00000
     72     -21.4049      1.00000
     73     -21.3931      1.00000
     74     -21.3736      1.00000
     75     -21.3725      1.00000
     76     -21.3620      1.00000
     77     -21.3572      1.00000
     78     -21.3544      1.00000
     79     -21.3492      1.00000
     80     -21.2657      1.00000
     81     -21.2353      1.00000
     82     -21.1786      1.00000
     83     -21.1397      1.00000
     84     -21.1219      1.00000
     85     -21.1015      1.00000
     86     -21.0973      1.00000
     87     -21.0804      1.00000
     88     -21.0621      1.00000
     89     -21.0598      1.00000
     90     -21.0444      1.00000
     91     -21.0362      1.00000
     92     -21.0196      1.00000
     93     -21.0060      1.00000
     94     -20.9973      1.00000
     95     -20.9912      1.00000
     96     -20.9882      1.00000
     97     -20.9835      1.00000
     98     -20.9770      1.00000
     99     -20.9631      1.00000
    100     -20.9524      1.00000
    101     -20.9516      1.00000
    102     -20.9455      1.00000
    103     -20.9399      1.00000
    104     -20.9352      1.00000
    105     -20.9316      1.00000
    106     -20.9276      1.00000
    107     -20.9219      1.00000
    108     -20.9209      1.00000
    109     -20.9011      1.00000
    110     -20.8965      1.00000
    111     -20.8856      1.00000
    112     -20.8560      1.00000
    113     -20.7694      1.00000
    114     -20.7460      1.00000
    115     -20.7401      1.00000
    116     -20.7338      1.00000
    117     -20.7273      1.00000
    118     -20.7220      1.00000
    119     -20.7163      1.00000
    120     -20.7110      1.00000
    121     -20.6394      1.00000
    122     -20.5557      1.00000
    123     -20.5525      1.00000
    124     -20.5519      1.00000
    125     -20.5497      1.00000
    126     -20.5472      1.00000
    127     -20.5410      1.00000
    128     -20.5365      1.00000
    129     -13.7344      1.00000
    130     -13.7186      1.00000
    131     -13.7112      1.00000
    132     -13.7068      1.00000
    133     -13.7032      1.00000
    134     -13.7023      1.00000
    135     -13.6975      1.00000
    136     -13.6969      1.00000
    137     -13.6876      1.00000
    138     -13.6843      1.00000
    139     -13.6797      1.00000
    140     -13.6795      1.00000
    141     -13.6780      1.00000
    142     -13.6777      1.00000
    143     -13.6761      1.00000
    144     -13.6685      1.00000
    145     -13.6663      1.00000
    146     -13.6648      1.00000
    147     -13.6622      1.00000
    148     -13.6601      1.00000
    149     -13.6585      1.00000
    150     -13.6568      1.00000
    151     -13.6548      1.00000
    152     -13.6522      1.00000
    153     -13.6511      1.00000
    154     -13.6465      1.00000
    155     -13.6414      1.00000
    156     -13.6380      1.00000
    157     -13.6353      1.00000
    158     -13.6328      1.00000
    159     -13.6322      1.00000
    160     -13.6314      1.00000
    161     -13.6298      1.00000
    162     -13.6284      1.00000
    163     -13.6281      1.00000
    164     -13.6191      1.00000
    165     -13.6150      1.00000
    166     -13.6068      1.00000
    167     -13.6046      1.00000
    168     -13.5950      1.00000
    169     -13.5896      1.00000
    170     -13.5861      1.00000
    171     -13.5819      1.00000
    172     -13.5804      1.00000
    173     -13.5726      1.00000
    174     -13.4791      1.00000
    175     -13.4564      1.00000
    176     -13.4093      1.00000
    177     -11.7987      1.00000
    178     -11.6846      1.00000
    179     -11.6181      1.00000
    180     -11.5815      1.00000
    181     -11.1983      1.00000
    182     -11.1934      1.00000
    183     -11.0757      1.00000
    184     -11.0640      1.00000
    185     -11.0233      1.00000
    186     -10.9476      1.00000
    187     -10.9415      1.00000
    188     -10.8993      1.00000
    189     -10.8941      1.00000
    190     -10.8338      1.00000
    191     -10.7963      1.00000
    192     -10.7383      1.00000
    193     -10.3982      1.00000
    194     -10.3654      1.00000
    195     -10.3159      1.00000
    196     -10.3017      1.00000
    197     -10.2633      1.00000
    198     -10.2248      1.00000
    199     -10.1815      1.00000
    200     -10.1523      1.00000
    201     -10.0735      1.00000
    202     -10.0484      1.00000
    203     -10.0206      1.00000
    204     -10.0106      1.00000
    205      -9.4648      1.00000
    206      -9.2810      1.00000
    207      -9.1650      1.00000
    208      -9.1462      1.00000
    209      -9.1268      1.00000
    210      -9.1104      1.00000
    211      -9.0943      1.00000
    212      -9.0826      1.00000
    213      -9.0711      1.00000
    214      -9.0298      1.00000
    215      -9.0086      1.00000
    216      -8.9012      1.00000
    217      -8.8648      1.00000
    218      -8.7176      1.00000
    219      -8.6611      1.00000
    220      -8.6310      1.00000
    221      -8.5027      1.00000
    222      -8.4148      1.00000
    223      -8.3088      1.00000
    224      -8.2624      1.00000
    225      -8.2384      1.00000
    226      -8.2309      1.00000
    227      -8.2155      1.00000
    228      -8.2133      1.00000
    229      -8.1940      1.00000
    230      -8.1932      1.00000
    231      -8.1823      1.00000
    232      -8.1540      1.00000
    233      -8.1225      1.00000
    234      -8.1048      1.00000
    235      -8.0890      1.00000
    236      -8.0746      1.00000
    237      -8.0492      1.00000
    238      -8.0322      1.00000
    239      -8.0248      1.00000
    240      -8.0054      1.00000
    241      -7.9823      1.00000
    242      -7.9614      1.00000
    243      -7.9420      1.00000
    244      -7.9124      1.00000
    245      -7.8553      1.00000
    246      -7.8400      1.00000
    247      -7.8303      1.00000
    248      -7.7977      1.00000
    249      -7.7792      1.00000
    250      -7.7629      1.00000
    251      -7.7563      1.00000
    252      -7.7016      1.00000
    253      -7.6844      1.00000
    254      -7.6662      1.00000
    255      -7.6573      1.00000
    256      -7.6344      1.00000
    257      -7.5837      1.00000
    258      -7.3025      1.00000
    259      -7.1077      1.00000
    260      -7.0395      1.00000
    261      -7.0302      1.00000
    262      -7.0231      1.00000
    263      -7.0097      1.00000
    264      -7.0040      1.00000
    265      -6.9890      1.00000
    266      -6.9814      1.00000
    267      -6.9711      1.00000
    268      -6.9703      1.00000
    269      -6.9502      1.00000
    270      -6.8860      1.00000
    271      -6.8788      1.00000
    272      -6.8380      1.00000
    273      -6.8304      1.00000
    274      -6.8240      1.00000
    275      -6.8185      1.00000
    276      -6.8134      1.00000
    277      -6.8038      1.00000
    278      -6.7713      1.00000
    279      -6.7470      1.00000
    280      -6.6833      1.00000
    281      -6.6709      1.00000
    282      -6.6634      1.00000
    283      -6.6562      1.00000
    284      -6.6491      1.00000
    285      -6.6263      1.00000
    286      -6.6141      1.00000
    287      -6.6001      1.00000
    288      -6.5486      1.00000
    289      -6.5313      1.00000
    290      -6.5238      1.00000
    291      -6.5018      1.00000
    292      -6.4922      1.00000
    293      -6.4911      1.00000
    294      -6.4552      1.00000
    295      -6.4278      1.00000
    296      -6.4220      1.00000
    297      -6.4007      1.00000
    298      -6.3750      1.00000
    299      -6.3710      1.00000
    300      -6.3467      1.00000
    301      -6.3351      1.00000
    302      -6.3318      1.00000
    303      -6.3293      1.00000
    304      -6.2753      1.00000
    305      -6.2378      1.00000
    306      -6.2074      1.00000
    307      -6.1264      1.00000
    308      -6.1126      1.00000
    309      -6.0872      1.00000
    310      -6.0070      1.00000
    311      -5.9958      1.00000
    312      -5.9849      1.00000
    313      -5.9743      1.00000
    314      -5.9485      1.00000
    315      -5.8032      1.00000
    316      -5.7607      1.00000
    317      -5.6926      1.00000
    318      -5.6615      1.00000
    319      -5.6358      1.00000
    320      -5.6316      1.00000
    321      -5.6066      1.00000
    322      -5.5965      1.00000
    323      -5.5774      1.00000
    324      -5.5579      1.00000
    325      -5.5451      1.00000
    326      -5.5349      1.00000
    327      -5.5076      1.00000
    328      -5.4773      1.00000
    329      -5.4731      1.00000
    330      -5.4159      1.00000
    331      -5.3822      1.00000
    332      -5.3718      1.00000
    333      -5.3290      1.00000
    334      -5.2965      1.00000
    335      -5.2640      1.00000
    336      -5.2277      1.00000
    337      -5.2013      1.00000
    338      -5.1929      1.00000
    339      -5.1788      1.00000
    340      -5.1693      1.00000
    341      -5.1648      1.00000
    342      -5.1520      1.00000
    343      -5.1496      1.00000
    344      -5.1359      1.00000
    345      -5.1268      1.00000
    346      -5.1087      1.00000
    347      -5.0923      1.00000
    348      -5.0836      1.00000
    349      -5.0516      1.00000
    350      -5.0243      1.00000
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    352      -5.0027      1.00000
    353      -4.9931      1.00000
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    370      -4.7637      1.00000
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    374      -4.6928      1.00000
    375      -4.6875      1.00000
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    382      -4.6291      1.00000
    383      -4.6060      1.00000
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    386      -4.5842      1.00000
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    390      -4.5091      1.00000
    391      -4.4961      1.00000
    392      -4.4553      1.00000
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    411      -4.1365      1.00000
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    413      -4.1186      1.00000
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    417      -4.0763      1.00000
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    421      -3.9929      1.00000
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    423      -3.9664      1.00000
    424      -3.9299      1.00000
    425      -3.9033      1.00000
    426      -3.8920      1.00000
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    731      11.4755      0.00000
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    733      11.4957      0.00000
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    767      11.9945      0.00000
    768      12.0074      0.00000
 Fermi energy:        -0.8660455404

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7900      1.00000
      2     -23.7642      1.00000
      3     -23.7527      1.00000
      4     -23.7503      1.00000
      5     -23.6390      1.00000
      6     -23.6271      1.00000
      7     -23.6143      1.00000
      8     -23.6115      1.00000
      9     -23.3727      1.00000
     10     -23.3426      1.00000
     11     -23.3357      1.00000
     12     -23.3173      1.00000
     13     -23.3040      1.00000
     14     -23.2854      1.00000
     15     -23.2707      1.00000
     16     -23.2525      1.00000
     17     -23.0697      1.00000
     18     -23.0453      1.00000
     19     -23.0315      1.00000
     20     -23.0209      1.00000
     21     -23.0181      1.00000
     22     -23.0122      1.00000
     23     -22.9991      1.00000
     24     -22.9951      1.00000
     25     -22.9923      1.00000
     26     -22.9785      1.00000
     27     -22.9612      1.00000
     28     -22.9561      1.00000
     29     -22.6256      1.00000
     30     -22.5916      1.00000
     31     -22.5748      1.00000
     32     -22.5542      1.00000
     33     -22.4567      1.00000
     34     -22.3876      1.00000
     35     -22.3714      1.00000
     36     -22.3577      1.00000
     37     -22.3498      1.00000
     38     -22.3292      1.00000
     39     -22.3159      1.00000
     40     -22.3097      1.00000
     41     -22.2987      1.00000
     42     -22.2979      1.00000
     43     -22.2776      1.00000
     44     -22.2673      1.00000
     45     -21.8528      1.00000
     46     -21.8502      1.00000
     47     -21.8337      1.00000
     48     -21.8281      1.00000
     49     -21.8255      1.00000
     50     -21.8241      1.00000
     51     -21.8227      1.00000
     52     -21.8188      1.00000
     53     -21.8153      1.00000
     54     -21.8130      1.00000
     55     -21.8116      1.00000
     56     -21.8105      1.00000
     57     -21.8030      1.00000
     58     -21.8015      1.00000
     59     -21.7994      1.00000
     60     -21.7969      1.00000
     61     -21.7957      1.00000
     62     -21.7922      1.00000
     63     -21.7823      1.00000
     64     -21.7793      1.00000
     65     -21.7374      1.00000
     66     -21.5464      1.00000
     67     -21.5051      1.00000
     68     -21.4892      1.00000
     69     -21.4861      1.00000
     70     -21.4676      1.00000
     71     -21.4148      1.00000
     72     -21.4043      1.00000
     73     -21.3925      1.00000
     74     -21.3734      1.00000
     75     -21.3719      1.00000
     76     -21.3619      1.00000
     77     -21.3571      1.00000
     78     -21.3540      1.00000
     79     -21.3491      1.00000
     80     -21.2594      1.00000
     81     -21.2213      1.00000
     82     -21.1541      1.00000
     83     -21.1360      1.00000
     84     -21.1194      1.00000
     85     -21.0944      1.00000
     86     -21.0825      1.00000
     87     -21.0710      1.00000
     88     -21.0552      1.00000
     89     -21.0517      1.00000
     90     -21.0369      1.00000
     91     -21.0159      1.00000
     92     -21.0082      1.00000
     93     -21.0018      1.00000
     94     -20.9944      1.00000
     95     -20.9864      1.00000
     96     -20.9839      1.00000
     97     -20.9807      1.00000
     98     -20.9677      1.00000
     99     -20.9606      1.00000
    100     -20.9514      1.00000
    101     -20.9495      1.00000
    102     -20.9421      1.00000
    103     -20.9384      1.00000
    104     -20.9317      1.00000
    105     -20.9280      1.00000
    106     -20.9233      1.00000
    107     -20.9135      1.00000
    108     -20.8985      1.00000
    109     -20.8904      1.00000
    110     -20.8860      1.00000
    111     -20.8813      1.00000
    112     -20.7485      1.00000
    113     -20.7409      1.00000
    114     -20.7348      1.00000
    115     -20.7277      1.00000
    116     -20.7222      1.00000
    117     -20.7170      1.00000
    118     -20.7160      1.00000
    119     -20.7115      1.00000
    120     -20.6812      1.00000
    121     -20.5802      1.00000
    122     -20.5557      1.00000
    123     -20.5524      1.00000
    124     -20.5518      1.00000
    125     -20.5497      1.00000
    126     -20.5472      1.00000
    127     -20.5410      1.00000
    128     -20.5365      1.00000
    129     -13.7344      1.00000
    130     -13.7187      1.00000
    131     -13.7112      1.00000
    132     -13.7068      1.00000
    133     -13.7032      1.00000
    134     -13.7023      1.00000
    135     -13.6976      1.00000
    136     -13.6969      1.00000
    137     -13.6876      1.00000
    138     -13.6843      1.00000
    139     -13.6797      1.00000
    140     -13.6795      1.00000
    141     -13.6780      1.00000
    142     -13.6777      1.00000
    143     -13.6761      1.00000
    144     -13.6685      1.00000
    145     -13.6663      1.00000
    146     -13.6648      1.00000
    147     -13.6619      1.00000
    148     -13.6601      1.00000
    149     -13.6585      1.00000
    150     -13.6568      1.00000
    151     -13.6550      1.00000
    152     -13.6522      1.00000
    153     -13.6511      1.00000
    154     -13.6465      1.00000
    155     -13.6414      1.00000
    156     -13.6380      1.00000
    157     -13.6352      1.00000
    158     -13.6328      1.00000
    159     -13.6322      1.00000
    160     -13.6314      1.00000
    161     -13.6298      1.00000
    162     -13.6284      1.00000
    163     -13.6281      1.00000
    164     -13.6191      1.00000
    165     -13.6149      1.00000
    166     -13.6067      1.00000
    167     -13.6046      1.00000
    168     -13.5950      1.00000
    169     -13.5896      1.00000
    170     -13.5861      1.00000
    171     -13.5819      1.00000
    172     -13.5804      1.00000
    173     -13.5726      1.00000
    174     -13.4787      1.00000
    175     -13.4556      1.00000
    176     -13.4087      1.00000
    177     -11.7965      1.00000
    178     -11.6814      1.00000
    179     -11.6137      1.00000
    180     -11.5765      1.00000
    181     -11.1961      1.00000
    182     -11.1904      1.00000
    183     -11.0677      1.00000
    184     -11.0635      1.00000
    185     -11.0199      1.00000
    186     -10.9423      1.00000
    187     -10.9355      1.00000
    188     -10.8961      1.00000
    189     -10.8902      1.00000
    190     -10.8285      1.00000
    191     -10.7910      1.00000
    192     -10.7306      1.00000
    193     -10.3891      1.00000
    194     -10.3586      1.00000
    195     -10.3124      1.00000
    196     -10.2937      1.00000
    197     -10.2607      1.00000
    198     -10.2224      1.00000
    199     -10.1782      1.00000
    200     -10.1463      1.00000
    201     -10.0647      1.00000
    202     -10.0427      1.00000
    203     -10.0131      1.00000
    204     -10.0085      1.00000
    205      -9.4606      1.00000
    206      -9.2730      1.00000
    207      -9.1456      1.00000
    208      -9.1376      1.00000
    209      -9.1189      1.00000
    210      -9.0900      1.00000
    211      -9.0823      1.00000
    212      -9.0792      1.00000
    213      -9.0691      1.00000
    214      -9.0194      1.00000
    215      -9.0037      1.00000
    216      -8.8883      1.00000
    217      -8.8495      1.00000
    218      -8.7037      1.00000
    219      -8.6528      1.00000
    220      -8.6247      1.00000
    221      -8.4807      1.00000
    222      -8.4069      1.00000
    223      -8.3063      1.00000
    224      -8.2599      1.00000
    225      -8.2322      1.00000
    226      -8.2216      1.00000
    227      -8.2143      1.00000
    228      -8.2013      1.00000
    229      -8.1932      1.00000
    230      -8.1827      1.00000
    231      -8.1793      1.00000
    232      -8.1515      1.00000
    233      -8.1042      1.00000
    234      -8.0918      1.00000
    235      -8.0816      1.00000
    236      -8.0688      1.00000
    237      -8.0403      1.00000
    238      -8.0170      1.00000
    239      -7.9981      1.00000
    240      -7.9645      1.00000
    241      -7.9544      1.00000
    242      -7.9507      1.00000
    243      -7.8934      1.00000
    244      -7.8395      1.00000
    245      -7.8337      1.00000
    246      -7.7959      1.00000
    247      -7.7863      1.00000
    248      -7.7706      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
-14.251  -0.001  -0.016 -13.504  -0.001  -0.015   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.274  -0.015  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.015 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.526  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.251  -0.001  -0.016 -13.504  -0.001  -0.015   0.000   0.001
 -0.001 -14.267  -0.004  -0.001 -13.519  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.274  -0.015  -0.003 -13.526   0.001   0.001
-13.504  -0.001  -0.015 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.519  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.526  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.880   0.051  -0.153  -0.834  -0.054   0.138   0.018   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.051   2.757  -0.025  -0.054  -0.727   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.153  -0.025   2.625   0.138   0.021  -0.601   0.024   0.004  -0.009  -0.005  -0.010  -0.027   0.009
 -0.834  -0.054   0.138   0.791   0.057  -0.121  -0.028   0.001  -0.007  -0.002  -0.015   0.004   0.007
 -0.054  -0.727   0.021   0.057   0.701  -0.017   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.138   0.021  -0.601  -0.121  -0.017   0.582  -0.036   0.001   0.008   0.004   0.008   0.023  -0.007
  0.018  -0.052   0.024  -0.028   0.077  -0.036   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.009  -0.007   0.005   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.007   0.010  -0.007  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.013
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.010
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.022
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.409   0.476   0.000   0.884
   19        0.408   0.476   0.000   0.884
   20        0.410   0.478   0.000   0.889
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.477   0.000   0.886
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.477   0.000   0.887
   27        0.410   0.478   0.000   0.887
   28        0.408   0.475   0.000   0.884
   29        0.409   0.476   0.000   0.885
   30        0.408   0.475   0.000   0.883
   31        0.407   0.473   0.000   0.880
   32        0.670   1.045   0.000   1.714
   33        0.669   1.042   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.668   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.714
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.043   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.670   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.670   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.045   0.000   1.715
   55        0.671   1.045   0.000   1.715
   56        0.671   1.045   0.000   1.716
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.671   1.045   0.000   1.715
   61        0.670   1.044   0.000   1.714
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.715
   64        0.675   1.050   0.000   1.725
   65        0.673   1.047   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.716
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.715
   77        0.672   1.043   0.000   1.715
   78        0.672   1.043   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.706   0.000   5.258
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.648   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.700   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.251
   95        1.551   3.701   0.000   5.253
   96        1.552   3.740   0.000   5.292
   97        1.553   3.738   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.286
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.287
  108        1.551   3.735   0.000   5.286
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.284
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.552   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.257
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.259
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.705   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.754   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.635   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.244
  153        1.553   3.691   0.000   5.244
  154        1.554   3.692   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.692   0.000   5.245
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.732   0.000   5.288
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.288
  165        1.555   3.734   0.000   5.289
  166        1.555   3.734   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.253
  178        1.557   3.641   0.000   5.198
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.253
  184        1.554   3.699   0.000   5.252
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.700   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.741   0.000   5.294
  196        1.554   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.741   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.553   3.743   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.304
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.690   5.980   7.124
--------------------------------------------------
tot        237.900 629.230   6.423 873.553



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.064
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.048   2.644   2.701
--------------------------------------------------
tot          0.038   0.198   2.644   2.880

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    175.9401: real time    179.4053
    FORNL :  cpu time      0.6651: real time      0.6679
    STRESS:  cpu time      2.0519: real time      2.0608
    FORCOR:  cpu time      0.0304: real time      0.0305
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14295.04248-13303.21784-14468.73054   379.22519  -310.22472   960.69992
  Hartree  8856.79497  9797.17545  8750.91288   244.98458  -204.15670   753.41619
  E(xc)   -3237.61874 -3234.02795 -3237.06383    -1.08491     0.19051     0.07352
  Local  -10622.52747-12529.51449-10328.04560  -626.33272   516.02629 -1710.89354
  n-local  -222.16739  -279.19462  -247.59535    13.74033    -0.64400    -1.48690
  augment   747.40425   752.22221   751.03010    -2.14608     0.33469    -0.56247
  Kinetic 19503.51379 19513.62648 19523.57461    -1.52207    13.86733    -1.53196
  Fock    -3108.62625 -3103.01518 -3108.37786    -1.15100    -1.16933     0.34146
  -------------------------------------------------------------------------------------
  Total     -78.36285   -86.03946   -64.38911     5.71331    14.22407     0.05622
  in kB     -41.42579   -45.48396   -34.03871     3.02029     7.51943     0.02972
  external pressure =      -40.32 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
 -----------------------------------------------------------------------------------------------
   0.441E+01 -.228E+02 0.348E+02   -.467E+01 0.226E+02 -.343E+02   0.209E+00 0.163E+00 -.404E+00
   -.115E+01 -.138E+02 0.244E+02   0.838E+00 0.134E+02 -.239E+02   0.242E+00 0.324E+00 -.341E+00
   -.610E+01 0.130E+02 0.430E+02   0.597E+01 -.134E+02 -.423E+02   0.105E+00 0.312E+00 -.512E+00
   0.108E+01 -.119E+02 0.366E+02   -.135E+01 0.115E+02 -.360E+02   0.210E+00 0.306E+00 -.455E+00
   0.120E+01 -.122E+02 0.364E+02   -.147E+01 0.119E+02 -.358E+02   0.210E+00 0.249E+00 -.436E+00
   0.365E+01 -.725E+01 0.299E+02   -.393E+01 0.694E+01 -.294E+02   0.213E+00 0.244E+00 -.433E+00
   0.556E+01 -.543E+01 0.352E+02   -.588E+01 0.510E+01 -.346E+02   0.249E+00 0.262E+00 -.435E+00
   0.301E+01 -.931E+01 0.341E+02   -.332E+01 0.900E+01 -.336E+02   0.243E+00 0.250E+00 -.436E+00
   0.917E+00 0.593E+01 -.339E+02   -.694E+00 -.556E+01 0.333E+02   -.176E+00 -.288E+00 0.484E+00
   0.237E+00 0.103E+02 -.345E+02   -.209E-01 -.100E+02 0.340E+02   -.167E+00 -.242E+00 0.437E+00
   -.366E+01 0.152E+02 -.337E+02   0.390E+01 -.149E+02 0.331E+02   -.187E+00 -.267E+00 0.475E+00
   -.175E+01 0.969E+01 -.314E+02   0.205E+01 -.936E+01 0.309E+02   -.227E+00 -.257E+00 0.424E+00
   -.533E+01 0.364E+01 -.310E+02   0.564E+01 -.333E+01 0.305E+02   -.242E+00 -.246E+00 0.443E+00
   -.171E+02 0.208E+02 -.708E+02   0.171E+02 -.203E+02 0.697E+02   0.375E-02 -.392E+00 0.807E+00
   -.512E+00 0.124E+02 -.351E+02   0.829E+00 -.120E+02 0.346E+02   -.244E+00 -.270E+00 0.445E+00
   -.323E+01 0.701E+01 -.328E+02   0.350E+01 -.667E+01 0.322E+02   -.209E+00 -.260E+00 0.423E+00
   -.168E+02 -.380E+01 -.637E+01   0.158E+02 0.355E+01 0.552E+01   0.112E+01 0.305E+00 0.892E+00
   -.141E+02 -.746E+01 -.548E+01   0.132E+02 0.670E+01 0.466E+01   0.954E+00 0.847E+00 0.856E+00
   -.139E+02 -.693E+01 -.559E+01   0.130E+02 0.613E+01 0.483E+01   0.883E+00 0.899E+00 0.791E+00
   -.115E+02 -.784E+01 -.238E+01   0.110E+02 0.707E+01 0.188E+01   0.450E+00 0.857E+00 0.515E+00
   -.128E+02 -.695E+01 -.681E+01   0.120E+02 0.627E+01 0.592E+01   0.887E+00 0.757E+00 0.923E+00
   -.138E+02 -.664E+01 -.500E+01   0.130E+02 0.587E+01 0.415E+01   0.931E+00 0.863E+00 0.887E+00
   -.136E+02 -.698E+01 -.522E+01   0.127E+02 0.622E+01 0.449E+01   0.989E+00 0.837E+00 0.761E+00
   0.144E+02 0.773E+01 0.556E+01   -.135E+02 -.696E+01 -.470E+01   -.920E+00 -.853E+00 -.903E+00
   0.135E+02 0.575E+01 0.551E+01   -.127E+02 -.497E+01 -.474E+01   -.885E+00 -.868E+00 -.803E+00
   0.155E+02 0.622E+01 0.988E+01   -.147E+02 -.555E+01 -.921E+01   -.823E+00 -.734E+00 -.694E+00
   0.146E+02 0.102E+02 0.630E+01   -.137E+02 -.925E+01 -.539E+01   -.893E+00 -.101E+01 -.951E+00
   0.139E+02 0.723E+01 0.455E+01   -.130E+02 -.647E+01 -.381E+01   -.993E+00 -.843E+00 -.760E+00
   0.129E+02 0.136E+01 0.246E+01   -.120E+02 -.655E+00 -.163E+01   -.963E+00 -.788E+00 -.866E+00
   0.135E+02 0.750E+01 0.540E+01   -.126E+02 -.673E+01 -.470E+01   -.968E+00 -.864E+00 -.716E+00
   0.134E+02 0.909E+01 0.344E+01   -.124E+02 -.844E+01 -.265E+01   -.101E+01 -.721E+00 -.824E+00
   -.216E+02 -.143E+02 -.216E+02   0.237E+02 0.145E+02 0.211E+02   -.199E+01 -.233E+00 0.566E+00
   -.184E+02 -.179E+02 -.236E+02   0.205E+02 0.183E+02 0.228E+02   -.209E+01 -.365E+00 0.795E+00
   -.254E+02 -.115E+02 -.160E+02   0.274E+02 0.118E+02 0.154E+02   -.192E+01 -.253E+00 0.564E+00
   -.217E+02 -.648E+01 -.247E+02   0.238E+02 0.670E+01 0.241E+02   -.207E+01 -.221E+00 0.676E+00
   -.207E+02 -.121E+02 -.218E+02   0.228E+02 0.123E+02 0.211E+02   -.199E+01 -.234E+00 0.746E+00
   -.209E+02 -.147E+02 -.194E+02   0.230E+02 0.151E+02 0.189E+02   -.203E+01 -.391E+00 0.579E+00
   -.190E+02 -.135E+02 -.191E+02   0.211E+02 0.137E+02 0.184E+02   -.200E+01 -.266E+00 0.717E+00
   -.194E+02 -.109E+02 -.203E+02   0.216E+02 0.112E+02 0.197E+02   -.207E+01 -.322E+00 0.644E+00
   0.269E+02 0.805E+01 0.188E+02   -.295E+02 -.865E+01 -.185E+02   0.250E+01 0.587E+00 -.420E+00
   0.222E+02 0.130E+02 0.212E+02   -.243E+02 -.133E+02 -.204E+02   0.200E+01 0.221E+00 -.837E+00
   0.212E+02 0.144E+02 0.218E+02   -.232E+02 -.147E+02 -.211E+02   0.200E+01 0.274E+00 -.662E+00
   0.206E+02 0.142E+02 0.199E+02   -.226E+02 -.144E+02 -.194E+02   0.200E+01 0.233E+00 -.540E+00
   -.125E+00 0.108E+02 0.253E+02   -.284E+01 -.116E+02 -.241E+02   0.289E+01 0.726E+00 -.117E+01
   0.211E+02 0.121E+02 0.198E+02   -.230E+02 -.124E+02 -.192E+02   0.190E+01 0.275E+00 -.600E+00
   0.208E+02 0.118E+02 0.213E+02   -.228E+02 -.121E+02 -.207E+02   0.200E+01 0.248E+00 -.682E+00
   0.210E+02 0.131E+02 0.201E+02   -.231E+02 -.134E+02 -.195E+02   0.203E+01 0.289E+00 -.684E+00
   -.855E+01 0.455E+01 -.271E+02   0.110E+02 -.467E+01 0.245E+02   -.243E+01 0.120E+00 0.258E+01
   0.713E+01 0.186E+01 -.402E+02   -.395E+01 -.244E+01 0.376E+02   -.313E+01 0.566E+00 0.255E+01
   -.106E+02 0.134E+02 -.286E+02   0.130E+02 -.131E+02 0.258E+02   -.228E+01 -.324E+00 0.271E+01
   -.999E+01 0.101E+02 -.307E+02   0.123E+02 -.989E+01 0.276E+02   -.222E+01 -.263E+00 0.299E+01
   -.944E+01 0.836E+01 -.296E+02   0.117E+02 -.815E+01 0.268E+02   -.219E+01 -.208E+00 0.275E+01
   -.142E+02 0.860E+01 -.339E+02   0.160E+02 -.847E+01 0.306E+02   -.174E+01 -.134E+00 0.336E+01
   -.719E+01 0.112E+02 -.292E+02   0.956E+01 -.110E+02 0.264E+02   -.233E+01 -.260E+00 0.286E+01
   -.880E+01 0.110E+02 -.282E+02   0.111E+02 -.106E+02 0.255E+02   -.222E+01 -.378E+00 0.273E+01
   0.123E+02 -.144E+02 0.305E+02   -.146E+02 0.141E+02 -.277E+02   0.232E+01 0.296E+00 -.282E+01
   0.101E+02 -.101E+02 0.267E+02   -.125E+02 0.988E+01 -.240E+02   0.226E+01 0.221E+00 -.268E+01
   0.978E+01 -.424E+01 0.301E+02   -.122E+02 0.378E+01 -.271E+02   0.234E+01 0.461E+00 -.290E+01
   0.927E+01 -.101E+02 0.312E+02   -.116E+02 0.978E+01 -.285E+02   0.227E+01 0.313E+00 -.266E+01
   0.380E+01 -.181E+02 0.293E+02   -.611E+01 0.176E+02 -.266E+02   0.226E+01 0.510E+00 -.268E+01
   0.868E+01 -.895E+01 0.279E+02   -.110E+02 0.870E+01 -.250E+02   0.231E+01 0.247E+00 -.279E+01
   0.938E+01 -.725E+01 0.301E+02   -.116E+02 0.699E+01 -.272E+02   0.214E+01 0.254E+00 -.279E+01
   0.920E+01 -.103E+02 0.306E+02   -.114E+02 0.100E+02 -.277E+02   0.217E+01 0.325E+00 -.289E+01
   0.320E+01 -.256E+02 0.595E+01   -.625E+01 0.239E+02 -.380E+01   0.299E+01 0.170E+01 -.212E+01
   -.252E+01 -.128E+02 -.166E+02   -.103E+01 0.109E+02 0.189E+02   0.350E+01 0.187E+01 -.231E+01
   -.150E+01 -.182E+02 -.140E+02   -.191E+01 0.162E+02 0.160E+02   0.336E+01 0.206E+01 -.196E+01
   -.176E+01 -.210E+02 -.132E+02   -.186E+01 0.187E+02 0.152E+02   0.357E+01 0.224E+01 -.204E+01
   -.941E+00 -.212E+02 -.128E+02   -.243E+01 0.190E+02 0.148E+02   0.330E+01 0.212E+01 -.196E+01
   0.536E+00 -.185E+02 -.147E+02   -.393E+01 0.163E+02 0.168E+02   0.333E+01 0.215E+01 -.202E+01
   -.510E+00 -.178E+02 -.130E+02   -.300E+01 0.156E+02 0.151E+02   0.344E+01 0.209E+01 -.204E+01
   -.132E+00 -.212E+02 -.132E+02   -.330E+01 0.190E+02 0.152E+02   0.336E+01 0.214E+01 -.199E+01
   0.230E+01 0.185E+02 0.144E+02   0.118E+01 -.164E+02 -.164E+02   -.342E+01 -.208E+01 0.196E+01
   0.184E+00 0.185E+02 0.121E+02   0.322E+01 -.163E+02 -.141E+02   -.335E+01 -.220E+01 0.198E+01
   0.144E+02 0.327E+02 0.231E+02   -.111E+02 -.303E+02 -.251E+02   -.317E+01 -.238E+01 0.190E+01
   0.819E+00 0.194E+02 0.131E+02   0.264E+01 -.175E+02 -.152E+02   -.339E+01 -.188E+01 0.202E+01
   -.126E+00 0.174E+02 0.149E+02   0.359E+01 -.153E+02 -.170E+02   -.341E+01 -.208E+01 0.201E+01
   0.869E+00 0.188E+02 0.943E+01   0.265E+01 -.167E+02 -.115E+02   -.346E+01 -.210E+01 0.203E+01
   -.206E+01 0.241E+02 0.170E+02   0.531E+01 -.217E+02 -.188E+02   -.319E+01 -.233E+01 0.178E+01
   0.951E+00 0.199E+02 0.144E+02   0.245E+01 -.176E+02 -.164E+02   -.334E+01 -.226E+01 0.194E+01
   0.697E+02 0.666E+02 -.185E+02   -.826E+02 -.793E+02 0.256E+02   0.105E+02 0.104E+02 -.578E+01
   0.665E+02 0.675E+02 -.187E+02   -.793E+02 -.802E+02 0.249E+02   0.104E+02 0.103E+02 -.511E+01
   0.658E+02 0.694E+02 -.157E+02   -.786E+02 -.820E+02 0.220E+02   0.104E+02 0.102E+02 -.520E+01
   0.655E+02 0.691E+02 -.186E+02   -.784E+02 -.817E+02 0.251E+02   0.105E+02 0.103E+02 -.526E+01
   -.265E+02 0.924E+02 -.343E+02   0.104E+02 -.105E+03 0.420E+02   0.132E+02 0.105E+02 -.623E+01
   0.631E+02 0.671E+02 -.188E+02   -.758E+02 -.798E+02 0.254E+02   0.102E+02 0.104E+02 -.532E+01
   0.655E+02 0.656E+02 -.178E+02   -.784E+02 -.782E+02 0.242E+02   0.105E+02 0.103E+02 -.521E+01
   0.655E+02 0.685E+02 -.196E+02   -.784E+02 -.810E+02 0.261E+02   0.105E+02 0.102E+02 -.528E+01
   -.666E+02 -.685E+02 0.150E+02   0.796E+02 0.811E+02 -.213E+02   -.105E+02 -.103E+02 0.514E+01
   -.643E+02 -.772E+02 0.140E+02   0.773E+02 0.894E+02 -.205E+02   -.106E+02 -.992E+01 0.529E+01
   -.697E+02 -.663E+02 0.185E+02   0.827E+02 0.785E+02 -.247E+02   -.105E+02 -.100E+02 0.508E+01
   -.693E+02 -.554E+02 0.856E+01   0.822E+02 0.679E+02 -.146E+02   -.104E+02 -.102E+02 0.489E+01
   -.649E+02 -.654E+02 0.168E+02   0.777E+02 0.779E+02 -.232E+02   -.104E+02 -.102E+02 0.520E+01
   -.649E+02 -.732E+02 0.211E+02   0.776E+02 0.864E+02 -.277E+02   -.103E+02 -.108E+02 0.537E+01
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 -----------------------------------------------------------------------------------------------
   0.178E+01 -.204E+01 0.295E+01   -.146E-12 0.313E-12 0.455E-12   -.146E+01 0.183E+01 -.241E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.59969      2.63954      4.98989         0.006471      0.001526     -0.002531
      1.59304     -1.05000     11.89608         0.001289     -0.001830     -0.000168
      1.79946     10.14892      5.01260         0.001638     -0.001328      0.004472
     -0.18897      6.46975     11.88524         0.002236      0.000665     -0.001761
     10.91308      2.61404      5.00837         0.000566      0.001373      0.000819
      8.92606     -1.03945     11.88240        -0.000789      0.001452     -0.002085
      9.10235     10.11786      5.01766        -0.000768      0.005329     -0.001362
      7.11938      6.48042     11.86573         0.000043      0.004397      0.000122
     -0.05208      1.26635      1.86118        -0.000367     -0.002106      0.003018
     -2.02206     -2.40593      8.75798        -0.000569     -0.000018      0.000727
     -1.86125      8.76629      1.86546        -0.000956     -0.003783     -0.001037
     -3.82680      5.12472      8.74974         0.001179     -0.003828      0.000145
      7.28052      1.24561      1.88876        -0.000961      0.000838      0.001085
      5.31305     -2.36611      8.72381         0.001396     -0.002394     -0.000643
      5.48240      8.77603      1.86612         0.000280      0.001795      0.001651
      3.48507      5.11966      8.75501         0.000157     -0.000386     -0.000131
      1.85990     -5.26891     12.34195         0.000055      0.001198      0.006366
      2.04216      5.94961      5.45294        -0.000971     -0.001462     -0.000173
      0.05842      2.29502     12.32525        -0.005526      0.003694      0.004518
     11.18779     -1.58499      5.45241        -0.008425     -0.001773      0.002946
      9.17881     -5.23861     12.33035         0.001384     -0.003735      0.002580
      9.36976      5.94447      5.45206         0.004993     -0.001229     -0.001495
      7.37902      2.27798     12.33300        -0.002394     -0.007635      0.002396
     -0.30342      5.45393      1.42258         0.007056      0.002676     -0.001879
     -2.27781      1.81507      8.31033         0.002175     -0.000831     -0.003572
     -2.12329     12.95835      1.40560         0.005425      0.004124      0.004457
     -4.10214      9.29593      8.31132         0.003350      0.002125      0.004175
      7.01750      5.44704      1.43409         0.000876      0.003796     -0.000254
      5.04290      1.78612      8.31033         0.000848      0.001770     -0.000002
      5.22557     12.95935      1.42123         0.003513     -0.003132      0.000952
      3.22474      9.34156      8.30445         0.000922      0.001124      0.002138
      3.83023      5.38889      1.16265        -0.003385     -0.000778      0.002691
      1.84934      1.73669      8.05011        -0.000886      0.001046     -0.004982
      2.03341     12.88982      1.14076        -0.002783      0.004623      0.004964
      0.02902      9.28655      8.04458         0.007528     -0.002754      0.007670
     11.15712      5.38559      1.16749        -0.002033     -0.001473      0.000222
      9.19559      1.74107      8.06881         0.001734      0.006120      0.001140
      9.34931     12.90968      1.15384        -0.000326      0.005602      0.003228
      7.36393      9.23828      8.06169        -0.010411      0.005397      0.001461
     -0.29114     -1.50377      5.70976        -0.006159      0.000177     -0.008268
     -2.28159     -5.16828     12.57116         0.001146     -0.000183      0.001513
     -2.09158      6.01479      5.70974         0.004303     -0.002800      0.003265
     -4.08528      2.33574     12.58454         0.007801      0.003333     -0.001289
      7.11060     -1.50679      5.72979        -0.014436      0.000194     -0.001798
      5.04497     -5.17866     12.59722         0.002834      0.001324      0.001218
      5.22824      5.99982      5.71905        -0.001685     -0.003968     -0.002667
      3.24514      2.35032     12.58486         0.016925     -0.005121     -0.006420
      3.77020      2.41160      1.04524         0.002619      0.000029      0.001924
      1.76945     -1.27170      8.00902         0.005063     -0.003108     -0.009407
      1.97408      9.92095      1.05491        -0.003123      0.006634      0.005007
     -0.00794      6.29475      7.93970         0.005431     -0.003766     -0.000932
     11.10655      2.40149      1.06627        -0.001528     -0.001985      0.001105
      9.18779     -1.24199      7.96532         0.001303     -0.000310     -0.002116
      9.30034      9.92441      1.05903        -0.006302      0.003166      0.004624
      7.31868      6.26030      7.94442        -0.005055      0.002116      0.001241
     -0.23506      1.48040      5.81972         0.011122     -0.002139     -0.001895
     -2.22423     -2.18675     12.68706        -0.000354     -0.000460      0.004294
     -2.05287      8.99746      5.81588         0.012946     -0.003753      0.000132
     -4.03008      5.31182     12.68254         0.001055      0.003371     -0.001009
      7.10283      1.46647      5.83314        -0.002451      0.002884      0.002015
      5.09608     -2.19439     12.70116        -0.002001     -0.000966     -0.003114
      5.27616      8.98603      5.82352        -0.008643     -0.002999      0.000804
      3.29464      5.33216     12.68118        -0.005395      0.006611      0.011807
      3.64010     -0.21115      2.67309         0.004444      0.001444     -0.008713
      1.61384     -3.87065      9.63899         0.001711      0.002444      0.001329
      1.83878      7.31377      2.72347         0.001271     -0.002059     -0.003467
     -0.13369      3.67779      9.60353         0.008122     -0.002905     -0.001275
     10.96208     -0.21068      2.72541        -0.003905      0.002401     -0.002986
      8.99068     -3.85833      9.61525         0.000962      0.002949      0.008253
      9.16294      7.31281      2.72636        -0.002909     -0.005274     -0.002328
      7.18231      3.64864      9.61507        -0.006684      0.001053      0.001178
     -0.09891      4.08995      4.15058        -0.002118     -0.000610      0.004033
     -2.08242      0.42596     11.02621        -0.003999     -0.003254     -0.006032
     -1.96529     11.59628      4.11854        -0.011618     -0.013806      0.012078
     -3.88976      7.92569     11.02862        -0.001244      0.000362      0.005942
      7.22503      4.07963      4.16040        -0.005056     -0.003977     -0.004169
      5.23716      0.41643     11.03647         0.000944     -0.002118     -0.012261
      5.46139     11.59011      4.14743         0.002385     -0.001917     -0.004327
      3.43432      7.94527     11.02265         0.001479     -0.001599      0.003058
     -1.80608     -1.94477      5.85488         0.002519      0.007345      0.008282
     -3.80208     -5.61246     12.70339        -0.001583     -0.000523      0.000717
     -3.61370      5.57441      5.83862        -0.004941      0.001394      0.002102
     -5.60663      1.89590     12.71866        -0.002155     -0.004848      0.000182
      5.60532     -1.96602      5.91835         0.010209      0.005582     -0.010695
      3.52708     -5.63375     12.73171        -0.002174     -0.000023      0.000135
      3.70486      5.56269      5.84598         0.000307     -0.001805      0.003557
      1.72194      1.91649     12.71656        -0.003873     -0.006105      0.003768
      5.35318      5.82760      1.03921         0.001619     -0.004202     -0.002211
      3.37644      2.15716      7.91988        -0.001672     -0.003927      0.000978
      3.55832     13.32012      1.02515         0.000957     -0.001135     -0.000504
      1.55479      9.72112      7.92651         0.001651     -0.003724     -0.004116
     12.67947      5.82648      1.03714        -0.003892     -0.001686     -0.002832
     10.70960      2.20519      7.92745        -0.004544     -0.003233     -0.000648
     10.86972     13.35275      1.01200        -0.002998     -0.001294     -0.000462
      8.88599      9.66992      7.91863         0.000774      0.000687     -0.002767
      3.87730      1.35064      2.25776         0.002138      0.000099     -0.001796
      1.79599     -2.28737      9.26408        -0.005667     -0.004935      0.010791
      2.10205      8.86874      2.27822         0.002525     -0.004970     -0.001571
      0.12285      5.23731      9.16228         0.003479      0.004165     -0.001694
     11.22162      1.34940      2.29271         0.003356      0.006415     -0.003016
      9.29221     -2.30496      9.18261        -0.002224      0.002007      0.001133
      9.41723      8.87079      2.28362         0.000607     -0.000908     -0.000937
      7.44916      5.20137      9.16215         0.001833      0.002719      0.004105
     -0.36032      2.53415      4.59718        -0.000710     -0.001049      0.000099
     -2.33805     -1.13345     11.46255         0.003429      0.005209      0.000923
     -2.20269     10.04469      4.58773        -0.003453      0.007099     -0.010621
     -4.16455      6.37114     11.46664        -0.001732      0.005216     -0.001498
      6.97412      2.52512      4.61430         0.000442     -0.000966     -0.007524
      4.97223     -1.13883     11.47964         0.001258     -0.001899      0.004251
      5.17908     10.03750      4.59482        -0.000276      0.008685     -0.001679
      3.17233      6.38394     11.45431        -0.002115     -0.001079     -0.002708
      5.02607      2.31725      0.09396         0.002217     -0.000637     -0.004596
      3.08980     -1.44251      7.15335        -0.012818      0.007136      0.007537
      3.22093      9.85467      0.08538        -0.000394     -0.004081      0.000216
      1.23803      6.21811      6.96919         0.000775     -0.000796      0.002390
     12.35610      2.31556      0.10010        -0.005383     -0.000990      0.001895
     10.42890     -1.32696      6.99222        -0.003449      0.009337      0.002388
     10.54978      9.83839      0.09529         0.000550      0.001223      0.001660
      8.56264      6.19522      6.97084        -0.000684      0.000058     -0.001067
     -1.48069      1.55672      6.78853         0.001385     -0.002000      0.009324
     -3.46892     -2.10465     13.65949        -0.005906     -0.000473      0.000803
     -3.29501      9.06157      6.79091        -0.003431      0.001110      0.000456
     -5.26974      5.39309     13.65944         0.002952     -0.003049     -0.005598
      5.84711      1.52655      6.79203         0.007138      0.000215      0.000312
      3.85349     -2.11398     13.67501        -0.000120      0.000265      0.000678
      4.01740      9.07596      6.77773         0.002053      0.004027     -0.004025
      2.04887      5.40886     13.65207         0.008196      0.000753     -0.007655
      4.84933     -1.08375      2.04461         0.000978     -0.001881     -0.005493
      2.83897     -4.70978      8.97525        -0.012179     -0.000988      0.005314
      3.04767      6.42729      2.09854        -0.002994      0.004601      0.004266
      1.07921      2.79254      8.98022        -0.003430      0.002194      0.001705
     12.17541     -1.08815      2.09672        -0.000413     -0.001969     -0.004622
     10.19695     -4.76209      9.01101         0.003668      0.000810     -0.000900
     10.37505      6.42910      2.10123        -0.001363     -0.000352      0.003228
      8.40154      2.75984      9.01603         0.002145      0.000494     -0.001310
     -1.30979      4.97807      4.76963         0.004449     -0.002780     -0.007452
     -3.30347      1.29420     11.65186        -0.002923      0.006275     -0.001114
      0.44411     -2.54179      4.73736         0.005066     -0.005166     -0.003851
     -5.09631      8.82480     11.64238        -0.001428      0.001730      0.001564
      6.00850      4.95978      4.78126         0.007288      0.001354     -0.003478
      4.02530      1.30531     11.65316         0.000438     -0.002589     -0.005011
      4.27379     12.49911      4.77237         0.007643     -0.010013     -0.004018
      2.22534      8.82295     11.65690        -0.000570      0.001116     -0.003416
      3.79269     -0.23059      4.26303        -0.003579     -0.002038      0.007444
      1.73119     -3.94961     11.22332        -0.000062     -0.003954      0.005952
      1.93530      7.26495      4.31493        -0.003348      0.001220      0.001127
     -0.04291      3.61970     11.19526         0.003836     -0.000374     -0.005171
     11.05408     -0.26889      4.31698         0.002938     -0.003317      0.004032
      9.05947     -3.91190     11.20798         0.000030      0.000640     -0.000519
      9.25843      7.26391      4.31831         0.000041     -0.001839      0.005053
      7.25961      3.60360     11.20755         0.002711      0.003788      0.003446
     -0.18837      4.13544      2.55828        -0.000422      0.006109     -0.003239
     -2.16816      0.48840      9.43496         0.002137      0.001450      0.002563
     -2.04980     11.62695      2.52860         0.007815      0.015080     -0.010532
     -3.97751      7.97101      9.43648        -0.002492      0.003147     -0.012740
      7.12474      4.12713      2.56880         0.001374      0.001245     -0.001505
      5.15363      0.46904      9.44475        -0.003072      0.005609      0.004263
      5.36101     11.64026      2.55523         0.002457      0.000656      0.006351
      3.33998      8.01539      9.43221        -0.002611      0.004660     -0.005732
      3.67932      3.87838      1.72456        -0.003246      0.002332     -0.004378
      1.67800      0.22849      8.61401        -0.000135     -0.005190     -0.005351
      1.87057     11.39097      1.72936         0.000273      0.008430     -0.003014
     -0.11718      7.77036      8.60092        -0.007277      0.005827      0.000589
     11.01224      3.87502      1.73325        -0.003088      0.010327      0.002149
      9.08830      0.22864      8.63594        -0.002874      0.001523     -0.005846
      9.20424     11.40015      1.71948        -0.001955     -0.004128      0.000874
      7.21404      7.72726      8.62321         0.003041      0.001295      0.004890
     -0.13580      0.00758      5.15247         0.003931     -0.005678      0.001300
     -2.13469     -3.65646     12.01083         0.004068     -0.004456     -0.002605
     -1.94079      7.52592      5.14765        -0.002893     -0.003021      0.003051
     -3.94168      3.84207     12.01029        -0.000108     -0.005671     -0.002190
      7.23109      0.00207      5.15513        -0.002775      0.004448     -0.001010
      5.18542     -3.66795     12.03488         0.001023      0.001831     -0.002873
      5.37517      7.51132      5.16030         0.005084      0.006696     -0.002236
      3.39727      3.85885     12.01631         0.003004     -0.002993     -0.006977
      1.30880      4.54981      4.72777        -0.004022      0.003875     -0.001158
     -0.67903      0.89650     11.60418        -0.002738     -0.006998     -0.000998
     -0.55929     12.07297      4.68834        -0.000052     -0.004480      0.006060
     -2.48034      8.37141     11.61417        -0.002070     -0.001866     -0.004298
      8.63448      4.54683      4.72605         0.001565      0.001884      0.004007
      6.64479      0.87711     11.61255        -0.000789      0.003099      0.003102
      6.87310     12.04084      4.72357         0.002931     -0.000484      0.006630
      4.84262      8.40074     11.60173         0.000334      0.000872     -0.001354
      2.22385     -0.68818      2.13889        -0.004361     -0.004673      0.001272
      0.21442     -4.34753      9.05941        -0.003379     -0.006331     -0.004913
      0.42999      6.85290      2.14970        -0.000682     -0.002824      0.001520
     -1.54104      3.21443      9.03049        -0.000628     -0.003585      0.001235
      9.55524     -0.67369      2.14672         0.004931      0.002751      0.001372
      7.58418     -4.30203      9.02150         0.000656     -0.003514     -0.002361
      7.75355      6.84636      2.15849         0.002736     -0.000339      0.000154
      5.77829      3.18712      9.03070         0.004289     -0.000376      0.002352
      1.16780      1.77238      6.57715        -0.003790     -0.003688     -0.002318
     -0.82377     -1.89136     13.44893        -0.000054     -0.001091     -0.001545
     -0.65280      9.31386      6.56955        -0.008220     -0.002203     -0.004570
     -2.61909      5.59733     13.42701         0.003695     -0.001498     -0.004209
      8.49547      1.76964      6.60505         0.000743     -0.000868      0.001022
      6.49916     -1.89627     13.45643        -0.002579     -0.002463      0.002729
      6.66860      9.27627      6.59684         0.001345      0.001245      0.000145
      4.69037      5.63642     13.44367         0.002528      0.001504      0.000724
      2.37200      2.11810      0.28403        -0.002815     -0.002867     -0.005046
      0.41662     -1.55440      7.16711        -0.002588     -0.000430      0.000688
      0.57433      9.62117      0.29583        -0.000936     -0.002000     -0.005925
     -1.40577      5.98459      7.18042         0.002346     -0.004035     -0.006594
      9.70755      2.10298      0.30642        -0.005308     -0.004418     -0.000407
      7.80404     -1.52888      7.19133        -0.003461     -0.002096      0.010707
      7.90102      9.62795      0.29710         0.001145      0.001242      0.009395
      5.91634      5.96411      7.18795         0.004214      0.000083      0.003853
      3.84866     -1.55897      5.48945         0.005869     -0.001936      0.015477
 -----------------------------------------------------------------------------------
    total drift:                                0.013241      0.059801      0.081579


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84812620 eV

  energy  without entropy=    -2156.84812620  energy(sigma->0) =    -2156.84812620

 d Force = 0.1311492E-04[ 0.593E-05, 0.203E-04]  d Energy = 0.1688392E-04-0.377E-05
 d Force =-0.4034020E+00[-0.403E+00,-0.403E+00]  d Ewald  =-0.4034030E+00 0.980E-06


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


    POTLOK:  cpu time      1.5790: real time      1.5847


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




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


    WAVPRE:  cpu time      5.5886: real time      6.8418
    FEWALD:  cpu time      0.0107: real time      0.0107
    ORTHCH:  cpu time      0.6735: real time      0.6772
    POTLOK:  cpu time      1.5780: real time      1.5842
    EDDIAG:  cpu time     81.7097: real time     82.1250
    CHARGE:  cpu time      0.2235: real time      0.2245
 writing wavefunctions
     LOOP+:  cpu time   1555.1525: real time   1574.4139


--------------------------------------- Ionic step       32  -------------------------------------------




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


    POTLOK:  cpu time      0.0555: real time      0.0558
    SETDIJ:  cpu time      1.5195: real time      1.5265
    TRIAL :  cpu time     83.8821: real time     84.3129
    CORREC:  cpu time     83.7377: real time     84.1539
    CHARGE:  cpu time      0.2234: real time      0.2244
    --------------------------------------------
      LOOP:  cpu time    169.4336: real time    170.2898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8799116E-02  (-0.7325109E-02)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4807948 magnetization       2.2103302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.33458539
  -Hartree energ DENC   =    -27405.32293390
  -exchange      EXHF   =      4799.29775448
  -V(xc)+E(xc)   XCENC  =      1949.76623051
  PAW double counting   =    317118.29600335  -316287.75282442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11006.17286119
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83932640 eV

  energy without entropy =    -2156.83932640  energy(sigma->0) =    -2156.83932640
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0574
    SETDIJ:  cpu time      1.5217: real time      1.5273
    TRIAL :  cpu time     83.5930: real time     84.0176
    CORREC:  cpu time     83.6253: real time     84.0629
    CHARGE:  cpu time      0.2229: real time      0.2239
    --------------------------------------------
      LOOP:  cpu time    169.0310: real time    169.9027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7325117E-02  (-0.1355008E-02)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4803135 magnetization       2.2102711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.33458539
  -Hartree energ DENC   =    -27406.05747839
  -exchange      EXHF   =      4799.30374494
  -V(xc)+E(xc)   XCENC  =      1949.77011883
  PAW double counting   =    317126.84835879  -316296.30639167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.45430879
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84665151 eV

  energy without entropy =    -2156.84665151  energy(sigma->0) =    -2156.84665151
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0568
    SETDIJ:  cpu time      1.5216: real time      1.5278
    TRIAL :  cpu time     84.0588: real time     84.4734
    CORREC:  cpu time     83.7594: real time     84.1925
    CHARGE:  cpu time      0.2205: real time      0.2226
    --------------------------------------------
      LOOP:  cpu time    169.6177: real time    170.4856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1355008E-02  (-0.2173628E-03)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4804950 magnetization       2.2102679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.33458539
  -Hartree energ DENC   =    -27405.85660924
  -exchange      EXHF   =      4799.29777295
  -V(xc)+E(xc)   XCENC  =      1949.76605890
  PAW double counting   =    317134.51583377  -316303.96920458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.65116309
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84800652 eV

  energy without entropy =    -2156.84800652  energy(sigma->0) =    -2156.84800652
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0573
    SETDIJ:  cpu time      1.5195: real time      1.5251
    TRIAL :  cpu time     84.0330: real time     84.4469
    CORREC:  cpu time     83.8618: real time     84.2492
    CHARGE:  cpu time      0.2229: real time      0.2239
    --------------------------------------------
      LOOP:  cpu time    169.7035: real time    170.5138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2173629E-03  (-0.4543999E-04)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4805806 magnetization       2.2102565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.33458539
  -Hartree energ DENC   =    -27405.81466232
  -exchange      EXHF   =      4799.30022297
  -V(xc)+E(xc)   XCENC  =      1949.76693346
  PAW double counting   =    317136.15525933  -316305.60885889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.69642321
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84822389 eV

  energy without entropy =    -2156.84822389  energy(sigma->0) =    -2156.84822389
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0581
    SETDIJ:  cpu time      1.5222: real time      1.5278
    TRIAL :  cpu time     87.2982: real time     87.7396
    CORREC:  cpu time     83.6104: real time     84.0143
    CHARGE:  cpu time      0.2222: real time      0.2233
    --------------------------------------------
      LOOP:  cpu time    172.7118: real time    173.5829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4544018E-04  (-0.1259169E-04)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4805944 magnetization       2.2102628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.33458539
  -Hartree energ DENC   =    -27405.83934456
  -exchange      EXHF   =      4799.30288262
  -V(xc)+E(xc)   XCENC  =      1949.76814237
  PAW double counting   =    317135.87625771  -316305.32903442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.67647781
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84826933 eV

  energy without entropy =    -2156.84826933  energy(sigma->0) =    -2156.84826933
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0557
    SETDIJ:  cpu time      1.5198: real time      1.5253
    TRIAL :  cpu time     93.3993: real time     93.8739
    CORREC:  cpu time     83.6295: real time     84.0323
    CHARGE:  cpu time      0.2269: real time      0.2279
    --------------------------------------------
      LOOP:  cpu time    178.8416: real time    179.7288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1259178E-04  (-0.4182880E-05)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4805548 magnetization       2.2102653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.33458539
  -Hartree energ DENC   =    -27405.84315451
  -exchange      EXHF   =      4799.30277519
  -V(xc)+E(xc)   XCENC  =      1949.76805771
  PAW double counting   =    317135.01344209  -316304.46646753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.67223963
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84828192 eV

  energy without entropy =    -2156.84828192  energy(sigma->0) =    -2156.84828192
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0563
    SETDIJ:  cpu time      1.5218: real time      1.5274
    TRIAL :  cpu time     83.7969: real time     84.2083
    CORREC:  cpu time     83.7127: real time     84.1306
    CHARGE:  cpu time      0.2241: real time      0.2250
    --------------------------------------------
      LOOP:  cpu time    169.3339: real time    170.1725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4182697E-05  (-0.1740817E-05)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4805366 magnetization       2.2102625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.33458539
  -Hartree energ DENC   =    -27405.83550419
  -exchange      EXHF   =      4799.30207610
  -V(xc)+E(xc)   XCENC  =      1949.76768603
  PAW double counting   =    317134.32632620  -316303.77936183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.67881319
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84828610 eV

  energy without entropy =    -2156.84828610  energy(sigma->0) =    -2156.84828610
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0548
    SETDIJ:  cpu time      1.5207: real time      1.5263
    TRIAL :  cpu time     83.8505: real time     84.2764
    CORREC:  cpu time     83.6277: real time     84.0387
    CHARGE:  cpu time      0.2225: real time      0.2237
    --------------------------------------------
      LOOP:  cpu time    169.2877: real time    170.1444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1741016E-05  (-0.9020123E-06)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4805528 magnetization       2.2102635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.33458539
  -Hartree energ DENC   =    -27405.83188265
  -exchange      EXHF   =      4799.30197000
  -V(xc)+E(xc)   XCENC  =      1949.76762830
  PAW double counting   =    317134.24390170  -316303.69671326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.68249670
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84828784 eV

  energy without entropy =    -2156.84828784  energy(sigma->0) =    -2156.84828784
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0540: real time      0.0543
    SETDIJ:  cpu time      1.5229: real time      1.5286
    TRIAL :  cpu time     83.9467: real time     84.3624
    CORREC:  cpu time     83.5678: real time     83.9776
    EDDIAG:  cpu time     81.6317: real time     82.0318
    CHARGE:  cpu time      0.2612: real time      0.2626
    --------------------------------------------
      LOOP:  cpu time    250.9853: real time    252.2413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9022106E-06  (-0.5602352E-06)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4805672 magnetization       2.2102669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.33458539
  -Hartree energ DENC   =    -27405.83215760
  -exchange      EXHF   =      4799.30213155
  -V(xc)+E(xc)   XCENC  =      1949.76770770
  PAW double counting   =    317134.42599745  -316303.87887531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.68236256
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84828874 eV

  energy without entropy =    -2156.84828874  energy(sigma->0) =    -2156.84828874
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9897


 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  -6.4489       2  -6.3496       3  -6.4366       4  -6.3642       5  -6.4140
       6  -6.3725       7  -6.3753       8  -6.3876       9  -6.4160      10  -6.3641
      11  -6.3874      12  -6.3634      13  -6.4150      14  -6.1801      15  -6.3971
      16  -6.4154      17 -69.3449      18 -69.4012      19 -69.3960      20 -69.3616
      21 -69.3961      22 -69.4015      23 -69.3786      24 -69.4119      25 -69.3860
      26 -69.4082      27 -69.3710      28 -69.4001      29 -69.3870      30 -69.4177
      31 -69.4202      32 -84.0321      33 -84.0499      34 -84.0269      35 -84.0439
      36 -84.0300      37 -84.0141      38 -84.0186      39 -84.0061      40 -84.0120
      41 -84.0291      42 -84.0250      43 -84.0133      44 -83.8756      45 -84.0171
      46 -84.0332      47 -84.0182      48 -83.9910      49 -83.9724      50 -84.0174
      51 -84.0296      52 -84.0239      53 -83.9560      54 -84.0073      55 -84.0201
      56 -84.0254      57 -84.0271      58 -84.0374      59 -84.0101      60 -84.0050
      61 -83.9997      62 -84.0244      63 -84.0163      64 -83.6907      65 -83.6322
      66 -83.6813      67 -83.6971      68 -83.6858      69 -83.6744      70 -83.6862
      71 -83.6709      72 -83.6874      73 -83.6668      74 -83.7051      75 -83.6876
      76 -83.6862      77 -83.6606      78 -83.6772      79 -83.6780      80 -64.7134
      81 -64.7581      82 -64.7554      83 -64.7511      84 -64.6470      85 -64.7607
      86 -64.7696      87 -64.7486      88 -64.7648      89 -64.7636      90 -64.7681
      91 -64.7475      92 -64.7603      93 -64.7509      94 -64.7589      95 -64.7421
      96 -65.5772      97 -65.5353      98 -65.5710      99 -65.5819     100 -65.5698
     101 -65.5653     102 -65.5655     103 -65.5709     104 -65.5782     105 -65.5624
     106 -65.6195     107 -65.5681     108 -65.5696     109 -65.5438     110 -65.5750
     111 -65.5764     112 -64.6381     113 -64.7031     114 -64.6455     115 -64.6434
     116 -64.6579     117 -64.6226     118 -64.6307     119 -64.6522     120 -64.6519
     121 -64.6526     122 -64.6523     123 -64.6546     124 -64.6375     125 -64.6265
     126 -64.6499     127 -64.6450     128 -65.4822     129 -65.4357     130 -65.4520
     131 -65.4639     132 -65.4452     133 -65.4343     134 -65.4509     135 -65.4364
     136 -65.4477     137 -65.4385     138 -65.4796     139 -65.4554     140 -65.4594
     141 -65.4355     142 -65.4207     143 -65.4378     144 -64.7050     145 -64.3768
     146 -64.4252     147 -64.4298     148 -64.4276     149 -64.4086     150 -64.4228
     151 -64.4127     152 -64.4277     153 -64.4105     154 -64.4660     155 -64.4223
     156 -64.4246     157 -64.3996     158 -64.4360     159 -64.4173     160 -65.4557
     161 -65.4731     162 -65.4455     163 -65.4322     164 -65.4407     165 -65.4342
     166 -65.4274     167 -65.4369     168 -65.4621     169 -65.4394     170 -65.4401
     171 -65.4287     172 -65.4061     173 -65.4174     174 -65.4453     175 -65.4369
     176 -64.3990     177 -64.3857     178 -64.6900     179 -64.4039     180 -64.3980
     181 -64.3787     182 -64.4028     183 -64.3930     184 -64.4581     185 -64.3724
     186 -64.3961     187 -64.3937     188 -64.4011     189 -64.3853     190 -64.3931
     191 -64.3876     192 -65.5401     193 -65.5348     194 -65.5232     195 -65.5268
     196 -65.5242     197 -65.5114     198 -65.5249     199 -65.5178     200 -65.5320
     201 -65.5683     202 -65.5259     203 -65.5185     204 -65.5228     205 -65.4504
     206 -65.5167     207 -65.5314     208 -41.6573



 E-fermi :  -0.8662     XC(G=0):  -6.7119     alpha+bet : -9.1957

 Fermi energy:        -1.5390403953

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7911      1.00000
      2     -23.7656      1.00000
      3     -23.7541      1.00000
      4     -23.7506      1.00000
      5     -23.6394      1.00000
      6     -23.6287      1.00000
      7     -23.6146      1.00000
      8     -23.6130      1.00000
      9     -23.3746      1.00000
     10     -23.3438      1.00000
     11     -23.3377      1.00000
     12     -23.3181      1.00000
     13     -23.3058      1.00000
     14     -23.2873      1.00000
     15     -23.2719      1.00000
     16     -23.2535      1.00000
     17     -23.0722      1.00000
     18     -23.0462      1.00000
     19     -23.0343      1.00000
     20     -23.0214      1.00000
     21     -23.0191      1.00000
     22     -23.0127      1.00000
     23     -23.0000      1.00000
     24     -22.9961      1.00000
     25     -22.9930      1.00000
     26     -22.9809      1.00000
     27     -22.9616      1.00000
     28     -22.9586      1.00000
     29     -22.6280      1.00000
     30     -22.5928      1.00000
     31     -22.5776      1.00000
     32     -22.5548      1.00000
     33     -22.4584      1.00000
     34     -22.3887      1.00000
     35     -22.3733      1.00000
     36     -22.3579      1.00000
     37     -22.3517      1.00000
     38     -22.3303      1.00000
     39     -22.3174      1.00000
     40     -22.3117      1.00000
     41     -22.2998      1.00000
     42     -22.2993      1.00000
     43     -22.2792      1.00000
     44     -22.2689      1.00000
     45     -21.8538      1.00000
     46     -21.8526      1.00000
     47     -21.8325      1.00000
     48     -21.8280      1.00000
     49     -21.8254      1.00000
     50     -21.8253      1.00000
     51     -21.8230      1.00000
     52     -21.8190      1.00000
     53     -21.8153      1.00000
     54     -21.8131      1.00000
     55     -21.8112      1.00000
     56     -21.8105      1.00000
     57     -21.8027      1.00000
     58     -21.8023      1.00000
     59     -21.8004      1.00000
     60     -21.7975      1.00000
     61     -21.7960      1.00000
     62     -21.7928      1.00000
     63     -21.7832      1.00000
     64     -21.7795      1.00000
     65     -21.7400      1.00000
     66     -21.5483      1.00000
     67     -21.5057      1.00000
     68     -21.4906      1.00000
     69     -21.4879      1.00000
     70     -21.4689      1.00000
     71     -21.4150      1.00000
     72     -21.4051      1.00000
     73     -21.3930      1.00000
     74     -21.3735      1.00000
     75     -21.3728      1.00000
     76     -21.3614      1.00000
     77     -21.3573      1.00000
     78     -21.3548      1.00000
     79     -21.3486      1.00000
     80     -21.2655      1.00000
     81     -21.2350      1.00000
     82     -21.1784      1.00000
     83     -21.1397      1.00000
     84     -21.1215      1.00000
     85     -21.1019      1.00000
     86     -21.0969      1.00000
     87     -21.0807      1.00000
     88     -21.0620      1.00000
     89     -21.0601      1.00000
     90     -21.0449      1.00000
     91     -21.0363      1.00000
     92     -21.0189      1.00000
     93     -21.0055      1.00000
     94     -20.9974      1.00000
     95     -20.9909      1.00000
     96     -20.9878      1.00000
     97     -20.9837      1.00000
     98     -20.9768      1.00000
     99     -20.9629      1.00000
    100     -20.9521      1.00000
    101     -20.9516      1.00000
    102     -20.9455      1.00000
    103     -20.9394      1.00000
    104     -20.9357      1.00000
    105     -20.9316      1.00000
    106     -20.9282      1.00000
    107     -20.9218      1.00000
    108     -20.9211      1.00000
    109     -20.9012      1.00000
    110     -20.8964      1.00000
    111     -20.8855      1.00000
    112     -20.8581      1.00000
    113     -20.7680      1.00000
    114     -20.7465      1.00000
    115     -20.7396      1.00000
    116     -20.7338      1.00000
    117     -20.7270      1.00000
    118     -20.7209      1.00000
    119     -20.7169      1.00000
    120     -20.7111      1.00000
    121     -20.6364      1.00000
    122     -20.5566      1.00000
    123     -20.5527      1.00000
    124     -20.5504      1.00000
    125     -20.5488      1.00000
    126     -20.5456      1.00000
    127     -20.5416      1.00000
    128     -20.5375      1.00000
    129     -13.7363      1.00000
    130     -13.7191      1.00000
    131     -13.7130      1.00000
    132     -13.7073      1.00000
    133     -13.7043      1.00000
    134     -13.7033      1.00000
    135     -13.6981      1.00000
    136     -13.6975      1.00000
    137     -13.6876      1.00000
    138     -13.6848      1.00000
    139     -13.6802      1.00000
    140     -13.6792      1.00000
    141     -13.6787      1.00000
    142     -13.6781      1.00000
    143     -13.6766      1.00000
    144     -13.6676      1.00000
    145     -13.6660      1.00000
    146     -13.6647      1.00000
    147     -13.6640      1.00000
    148     -13.6600      1.00000
    149     -13.6580      1.00000
    150     -13.6565      1.00000
    151     -13.6551      1.00000
    152     -13.6521      1.00000
    153     -13.6512      1.00000
    154     -13.6455      1.00000
    155     -13.6406      1.00000
    156     -13.6376      1.00000
    157     -13.6359      1.00000
    158     -13.6336      1.00000
    159     -13.6323      1.00000
    160     -13.6316      1.00000
    161     -13.6305      1.00000
    162     -13.6290      1.00000
    163     -13.6276      1.00000
    164     -13.6184      1.00000
    165     -13.6151      1.00000
    166     -13.6062      1.00000
    167     -13.6044      1.00000
    168     -13.5939      1.00000
    169     -13.5892      1.00000
    170     -13.5865      1.00000
    171     -13.5814      1.00000
    172     -13.5798      1.00000
    173     -13.5719      1.00000
    174     -13.4811      1.00000
    175     -13.4585      1.00000
    176     -13.4114      1.00000
    177     -11.7990      1.00000
    178     -11.6849      1.00000
    179     -11.6183      1.00000
    180     -11.5817      1.00000
    181     -11.1986      1.00000
    182     -11.1936      1.00000
    183     -11.0758      1.00000
    184     -11.0641      1.00000
    185     -11.0236      1.00000
    186     -10.9480      1.00000
    187     -10.9419      1.00000
    188     -10.8994      1.00000
    189     -10.8944      1.00000
    190     -10.8341      1.00000
    191     -10.7966      1.00000
    192     -10.7386      1.00000
    193     -10.3985      1.00000
    194     -10.3659      1.00000
    195     -10.3161      1.00000
    196     -10.3021      1.00000
    197     -10.2634      1.00000
    198     -10.2249      1.00000
    199     -10.1817      1.00000
    200     -10.1527      1.00000
    201     -10.0735      1.00000
    202     -10.0484      1.00000
    203     -10.0210      1.00000
    204     -10.0108      1.00000
    205      -9.4649      1.00000
    206      -9.2810      1.00000
    207      -9.1647      1.00000
    208      -9.1466      1.00000
    209      -9.1267      1.00000
    210      -9.1104      1.00000
    211      -9.0945      1.00000
    212      -9.0829      1.00000
    213      -9.0712      1.00000
    214      -9.0300      1.00000
    215      -9.0088      1.00000
    216      -8.9016      1.00000
    217      -8.8651      1.00000
    218      -8.7179      1.00000
    219      -8.6615      1.00000
    220      -8.6309      1.00000
    221      -8.5029      1.00000
    222      -8.4149      1.00000
    223      -8.3088      1.00000
    224      -8.2628      1.00000
    225      -8.2383      1.00000
    226      -8.2310      1.00000
    227      -8.2154      1.00000
    228      -8.2135      1.00000
    229      -8.1940      1.00000
    230      -8.1937      1.00000
    231      -8.1823      1.00000
    232      -8.1544      1.00000
    233      -8.1228      1.00000
    234      -8.1047      1.00000
    235      -8.0889      1.00000
    236      -8.0743      1.00000
    237      -8.0495      1.00000
    238      -8.0324      1.00000
    239      -8.0250      1.00000
    240      -8.0058      1.00000
    241      -7.9826      1.00000
    242      -7.9614      1.00000
    243      -7.9424      1.00000
    244      -7.9125      1.00000
    245      -7.8554      1.00000
    246      -7.8402      1.00000
    247      -7.8308      1.00000
    248      -7.7976      1.00000
    249      -7.7794      1.00000
    250      -7.7634      1.00000
    251      -7.7569      1.00000
    252      -7.7020      1.00000
    253      -7.6849      1.00000
    254      -7.6662      1.00000
    255      -7.6578      1.00000
    256      -7.6345      1.00000
    257      -7.5839      1.00000
    258      -7.3033      1.00000
    259      -7.1084      1.00000
    260      -7.0393      1.00000
    261      -7.0300      1.00000
    262      -7.0230      1.00000
    263      -7.0101      1.00000
    264      -7.0042      1.00000
    265      -6.9887      1.00000
    266      -6.9808      1.00000
    267      -6.9715      1.00000
    268      -6.9702      1.00000
    269      -6.9502      1.00000
    270      -6.8861      1.00000
    271      -6.8787      1.00000
    272      -6.8384      1.00000
    273      -6.8305      1.00000
    274      -6.8243      1.00000
    275      -6.8183      1.00000
    276      -6.8133      1.00000
    277      -6.8035      1.00000
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    768      12.0073      0.00000
 Fermi energy:        -0.8661818485

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7903      1.00000
      2     -23.7646      1.00000
      3     -23.7528      1.00000
      4     -23.7503      1.00000
      5     -23.6393      1.00000
      6     -23.6274      1.00000
      7     -23.6142      1.00000
      8     -23.6114      1.00000
      9     -23.3731      1.00000
     10     -23.3428      1.00000
     11     -23.3364      1.00000
     12     -23.3175      1.00000
     13     -23.3044      1.00000
     14     -23.2858      1.00000
     15     -23.2708      1.00000
     16     -23.2526      1.00000
     17     -23.0702      1.00000
     18     -23.0457      1.00000
     19     -23.0321      1.00000
     20     -23.0211      1.00000
     21     -23.0185      1.00000
     22     -23.0125      1.00000
     23     -22.9991      1.00000
     24     -22.9951      1.00000
     25     -22.9926      1.00000
     26     -22.9789      1.00000
     27     -22.9610      1.00000
     28     -22.9559      1.00000
     29     -22.6259      1.00000
     30     -22.5918      1.00000
     31     -22.5754      1.00000
     32     -22.5543      1.00000
     33     -22.4569      1.00000
     34     -22.3876      1.00000
     35     -22.3718      1.00000
     36     -22.3575      1.00000
     37     -22.3499      1.00000
     38     -22.3292      1.00000
     39     -22.3160      1.00000
     40     -22.3102      1.00000
     41     -22.2987      1.00000
     42     -22.2986      1.00000
     43     -22.2777      1.00000
     44     -22.2676      1.00000
     45     -21.8541      1.00000
     46     -21.8521      1.00000
     47     -21.8337      1.00000
     48     -21.8279      1.00000
     49     -21.8254      1.00000
     50     -21.8245      1.00000
     51     -21.8228      1.00000
     52     -21.8189      1.00000
     53     -21.8152      1.00000
     54     -21.8130      1.00000
     55     -21.8112      1.00000
     56     -21.8104      1.00000
     57     -21.8026      1.00000
     58     -21.8020      1.00000
     59     -21.8002      1.00000
     60     -21.7974      1.00000
     61     -21.7958      1.00000
     62     -21.7917      1.00000
     63     -21.7819      1.00000
     64     -21.7794      1.00000
     65     -21.7372      1.00000
     66     -21.5464      1.00000
     67     -21.5047      1.00000
     68     -21.4894      1.00000
     69     -21.4857      1.00000
     70     -21.4675      1.00000
     71     -21.4143      1.00000
     72     -21.4045      1.00000
     73     -21.3923      1.00000
     74     -21.3733      1.00000
     75     -21.3722      1.00000
     76     -21.3613      1.00000
     77     -21.3571      1.00000
     78     -21.3544      1.00000
     79     -21.3486      1.00000
     80     -21.2592      1.00000
     81     -21.2210      1.00000
     82     -21.1534      1.00000
     83     -21.1360      1.00000
     84     -21.1188      1.00000
     85     -21.0938      1.00000
     86     -21.0825      1.00000
     87     -21.0717      1.00000
     88     -21.0549      1.00000
     89     -21.0516      1.00000
     90     -21.0375      1.00000
     91     -21.0161      1.00000
     92     -21.0079      1.00000
     93     -21.0011      1.00000
     94     -20.9945      1.00000
     95     -20.9859      1.00000
     96     -20.9835      1.00000
     97     -20.9807      1.00000
     98     -20.9671      1.00000
     99     -20.9603      1.00000
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    694      10.6937      0.00000
    695      10.7012      0.00000
    696      10.7460      0.00000
    697      10.7595      0.00000
    698      10.7805      0.00000
    699      10.8594      0.00000
    700      10.8820      0.00000
    701      10.8981      0.00000
    702      10.9002      0.00000
    703      10.9159      0.00000
    704      10.9457      0.00000
    705      10.9607      0.00000
    706      10.9680      0.00000
    707      10.9777      0.00000
    708      11.0051      0.00000
    709      11.0305      0.00000
    710      11.0476      0.00000
    711      11.0901      0.00000
    712      11.1129      0.00000
    713      11.1314      0.00000
    714      11.1360      0.00000
    715      11.1487      0.00000
    716      11.1665      0.00000
    717      11.2014      0.00000
    718      11.2229      0.00000
    719      11.2326      0.00000
    720      11.2393      0.00000
    721      11.2573      0.00000
    722      11.2856      0.00000
    723      11.3304      0.00000
    724      11.3506      0.00000
    725      11.3765      0.00000
    726      11.3936      0.00000
    727      11.4040      0.00000
    728      11.4115      0.00000
    729      11.4150      0.00000
    730      11.4491      0.00000
    731      11.4764      0.00000
    732      11.4872      0.00000
    733      11.4979      0.00000
    734      11.5018      0.00000
    735      11.5360      0.00000
    736      11.5617      0.00000
    737      11.5783      0.00000
    738      11.5832      0.00000
    739      11.6020      0.00000
    740      11.6136      0.00000
    741      11.6248      0.00000
    742      11.6405      0.00000
    743      11.6605      0.00000
    744      11.6700      0.00000
    745      11.6860      0.00000
    746      11.6945      0.00000
    747      11.6968      0.00000
    748      11.7032      0.00000
    749      11.7307      0.00000
    750      11.7399      0.00000
    751      11.7443      0.00000
    752      11.7573      0.00000
    753      11.7930      0.00000
    754      11.8112      0.00000
    755      11.8220      0.00000
    756      11.8297      0.00000
    757      11.8475      0.00000
    758      11.8580      0.00000
    759      11.8809      0.00000
    760      11.8865      0.00000
    761      11.9105      0.00000
    762      11.9255      0.00000
    763      11.9307      0.00000
    764      11.9446      0.00000
    765      11.9491      0.00000
    766      11.9795      0.00000
    767      11.9954      0.00000
    768      12.0151      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
-14.252  -0.001  -0.016 -13.506  -0.001  -0.015   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.521  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.276  -0.015  -0.003 -13.527   0.001   0.001
-13.506  -0.001  -0.015 -12.794  -0.001  -0.013   0.000   0.001
 -0.001 -13.521  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.527  -0.013  -0.003 -12.814   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.252  -0.001  -0.016 -13.506  -0.001  -0.015   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.521  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.276  -0.015  -0.003 -13.527   0.001   0.001
-13.506  -0.001  -0.015 -12.794  -0.001  -0.013   0.000   0.001
 -0.001 -13.521  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.527  -0.013  -0.003 -12.814   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.880   0.051  -0.153  -0.834  -0.054   0.138   0.019   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.051   2.757  -0.025  -0.054  -0.726   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.153  -0.025   2.624   0.138   0.021  -0.601   0.024   0.004  -0.009  -0.005  -0.010  -0.027   0.009
 -0.834  -0.054   0.138   0.791   0.057  -0.121  -0.028   0.001  -0.007  -0.002  -0.015   0.004   0.007
 -0.054  -0.726   0.021   0.057   0.701  -0.016   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.138   0.021  -0.601  -0.121  -0.016   0.582  -0.036   0.001   0.008   0.004   0.008   0.023  -0.006
  0.019  -0.052   0.024  -0.028   0.077  -0.036   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.009  -0.007   0.005   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.007   0.010  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.012
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.010
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.022
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.409   0.476   0.000   0.884
   19        0.408   0.476   0.000   0.884
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.477   0.000   0.886
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.477   0.000   0.887
   27        0.410   0.478   0.000   0.888
   28        0.408   0.475   0.000   0.884
   29        0.409   0.476   0.000   0.885
   30        0.408   0.475   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.045   0.000   1.714
   33        0.669   1.042   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.668   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.714
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.044   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.671   1.044   0.000   1.714
   53        0.673   1.052   0.000   1.725
   54        0.671   1.045   0.000   1.715
   55        0.671   1.045   0.000   1.715
   56        0.671   1.045   0.000   1.717
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.713
   59        0.671   1.046   0.000   1.717
   60        0.671   1.045   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.716
   64        0.675   1.050   0.000   1.725
   65        0.673   1.047   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.044   0.000   1.716
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.715
   77        0.672   1.043   0.000   1.715
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.707   0.000   5.259
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.700   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.252
   95        1.551   3.701   0.000   5.252
   96        1.552   3.740   0.000   5.292
   97        1.553   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.286
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.736   0.000   5.287
  108        1.551   3.735   0.000   5.286
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.204
  114        1.552   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.258
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.260
  124        1.552   3.705   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.754   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.635   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.554   3.691   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.693   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.733   0.000   5.288
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.288
  165        1.555   3.734   0.000   5.289
  166        1.555   3.734   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.253
  178        1.557   3.640   0.000   5.198
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.253
  184        1.554   3.699   0.000   5.253
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.741   0.000   5.294
  196        1.554   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.741   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.553   3.743   0.000   5.296
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.304
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.690   5.980   7.124
--------------------------------------------------
tot        237.901 629.235   6.423 873.559



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.064
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.197   2.644   2.880

    FORLOC:  cpu time      0.0166: real time      0.0166
    FORHF :  cpu time    152.8205: real time    153.5791
    FORNL :  cpu time      0.6649: real time      0.6677
    STRESS:  cpu time      2.0609: real time      2.0700
    FORCOR:  cpu time      0.0306: real time      0.0308
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14294.21415-13302.96063-14468.82170   379.44274  -310.61046   960.23076
  Hartree  8857.30782  9797.36975  8751.15521   245.19267  -204.38458   753.33225
  E(xc)   -3237.63217 -3234.04120 -3237.07338    -1.08546     0.19116     0.07497
  Local  -10623.84400-12529.94407-10328.23827  -626.77967   516.64162 -1710.39234
  n-local  -222.12573  -279.14736  -247.63142    13.73187    -0.65561    -1.51810
  augment   747.40609   752.22578   751.03711    -2.14288     0.33307    -0.55718
  Kinetic 19503.58471 19513.69177 19523.68516    -1.50128    13.86909    -1.48711
  Fock    -3108.64059 -3103.03935 -3108.38482    -1.15311    -1.16617     0.33871
  -------------------------------------------------------------------------------------
  Total     -78.25154   -85.93883   -64.36563     5.70488    14.21811     0.02197
  in kB     -41.36695   -45.43076   -34.02629     3.01583     7.51627     0.01161
  external pressure =      -40.27 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
 -----------------------------------------------------------------------------------------------
   0.448E+01 -.228E+02 0.348E+02   -.473E+01 0.226E+02 -.343E+02   0.208E+00 0.165E+00 -.403E+00
   -.113E+01 -.139E+02 0.244E+02   0.825E+00 0.135E+02 -.239E+02   0.242E+00 0.323E+00 -.340E+00
   -.606E+01 0.129E+02 0.431E+02   0.593E+01 -.133E+02 -.425E+02   0.105E+00 0.312E+00 -.513E+00
   0.110E+01 -.119E+02 0.365E+02   -.137E+01 0.116E+02 -.360E+02   0.210E+00 0.307E+00 -.454E+00
   0.116E+01 -.122E+02 0.364E+02   -.143E+01 0.119E+02 -.358E+02   0.211E+00 0.248E+00 -.437E+00
   0.364E+01 -.725E+01 0.299E+02   -.392E+01 0.694E+01 -.294E+02   0.213E+00 0.243E+00 -.434E+00
   0.555E+01 -.539E+01 0.352E+02   -.587E+01 0.506E+01 -.346E+02   0.248E+00 0.264E+00 -.437E+00
   0.298E+01 -.931E+01 0.341E+02   -.329E+01 0.900E+01 -.336E+02   0.243E+00 0.251E+00 -.436E+00
   0.909E+00 0.592E+01 -.339E+02   -.684E+00 -.556E+01 0.333E+02   -.177E+00 -.288E+00 0.484E+00
   0.242E+00 0.103E+02 -.345E+02   -.238E-01 -.100E+02 0.340E+02   -.168E+00 -.242E+00 0.438E+00
   -.370E+01 0.152E+02 -.338E+02   0.394E+01 -.149E+02 0.331E+02   -.185E+00 -.267E+00 0.477E+00
   -.178E+01 0.966E+01 -.315E+02   0.207E+01 -.933E+01 0.309E+02   -.226E+00 -.257E+00 0.423E+00
   -.533E+01 0.374E+01 -.310E+02   0.564E+01 -.342E+01 0.305E+02   -.241E+00 -.248E+00 0.444E+00
   -.170E+02 0.208E+02 -.708E+02   0.170E+02 -.203E+02 0.698E+02   0.167E-02 -.391E+00 0.806E+00
   -.475E+00 0.124E+02 -.352E+02   0.792E+00 -.121E+02 0.346E+02   -.245E+00 -.271E+00 0.447E+00
   -.322E+01 0.704E+01 -.327E+02   0.349E+01 -.670E+01 0.322E+02   -.209E+00 -.261E+00 0.422E+00
   -.168E+02 -.377E+01 -.638E+01   0.158E+02 0.351E+01 0.553E+01   0.112E+01 0.299E+00 0.894E+00
   -.141E+02 -.746E+01 -.550E+01   0.132E+02 0.670E+01 0.467E+01   0.959E+00 0.850E+00 0.863E+00
   -.138E+02 -.695E+01 -.556E+01   0.130E+02 0.614E+01 0.480E+01   0.867E+00 0.900E+00 0.780E+00
   -.114E+02 -.786E+01 -.240E+01   0.110E+02 0.709E+01 0.189E+01   0.449E+00 0.865E+00 0.518E+00
   -.128E+02 -.696E+01 -.681E+01   0.120E+02 0.628E+01 0.593E+01   0.886E+00 0.761E+00 0.921E+00
   -.138E+02 -.666E+01 -.502E+01   0.130E+02 0.588E+01 0.416E+01   0.925E+00 0.866E+00 0.893E+00
   -.136E+02 -.701E+01 -.521E+01   0.127E+02 0.624E+01 0.448E+01   0.991E+00 0.847E+00 0.756E+00
   0.144E+02 0.773E+01 0.558E+01   -.135E+02 -.696E+01 -.471E+01   -.926E+00 -.855E+00 -.909E+00
   0.135E+02 0.573E+01 0.553E+01   -.127E+02 -.495E+01 -.475E+01   -.892E+00 -.865E+00 -.801E+00
   0.155E+02 0.623E+01 0.995E+01   -.147E+02 -.557E+01 -.926E+01   -.835E+00 -.734E+00 -.709E+00
   0.146E+02 0.102E+02 0.634E+01   -.137E+02 -.926E+01 -.542E+01   -.897E+00 -.101E+01 -.963E+00
   0.139E+02 0.722E+01 0.453E+01   -.130E+02 -.646E+01 -.380E+01   -.986E+00 -.841E+00 -.758E+00
   0.130E+02 0.134E+01 0.249E+01   -.120E+02 -.630E+00 -.165E+01   -.962E+00 -.785E+00 -.870E+00
   0.136E+02 0.750E+01 0.542E+01   -.126E+02 -.672E+01 -.472E+01   -.970E+00 -.862E+00 -.720E+00
   0.134E+02 0.911E+01 0.345E+01   -.124E+02 -.846E+01 -.265E+01   -.101E+01 -.724E+00 -.833E+00
   -.216E+02 -.143E+02 -.216E+02   0.237E+02 0.145E+02 0.211E+02   -.199E+01 -.227E+00 0.569E+00
   -.184E+02 -.180E+02 -.236E+02   0.205E+02 0.183E+02 0.229E+02   -.209E+01 -.365E+00 0.801E+00
   -.254E+02 -.116E+02 -.160E+02   0.274E+02 0.118E+02 0.154E+02   -.192E+01 -.247E+00 0.553E+00
   -.217E+02 -.654E+01 -.247E+02   0.238E+02 0.676E+01 0.241E+02   -.208E+01 -.203E+00 0.668E+00
   -.207E+02 -.121E+02 -.218E+02   0.228E+02 0.123E+02 0.211E+02   -.199E+01 -.225E+00 0.743E+00
   -.209E+02 -.147E+02 -.195E+02   0.230E+02 0.151E+02 0.189E+02   -.204E+01 -.394E+00 0.578E+00
   -.190E+02 -.134E+02 -.191E+02   0.211E+02 0.137E+02 0.185E+02   -.201E+01 -.282E+00 0.715E+00
   -.195E+02 -.108E+02 -.203E+02   0.216E+02 0.112E+02 0.197E+02   -.206E+01 -.330E+00 0.645E+00
   0.269E+02 0.809E+01 0.189E+02   -.295E+02 -.868E+01 -.185E+02   0.252E+01 0.577E+00 -.417E+00
   0.222E+02 0.130E+02 0.212E+02   -.243E+02 -.133E+02 -.204E+02   0.200E+01 0.216E+00 -.843E+00
   0.212E+02 0.145E+02 0.218E+02   -.232E+02 -.147E+02 -.211E+02   0.199E+01 0.268E+00 -.671E+00
   0.206E+02 0.142E+02 0.199E+02   -.227E+02 -.144E+02 -.194E+02   0.198E+01 0.226E+00 -.539E+00
   -.242E+00 0.109E+02 0.253E+02   -.274E+01 -.116E+02 -.242E+02   0.293E+01 0.724E+00 -.117E+01
   0.210E+02 0.122E+02 0.198E+02   -.230E+02 -.124E+02 -.192E+02   0.190E+01 0.266E+00 -.610E+00
   0.208E+02 0.118E+02 0.213E+02   -.229E+02 -.120E+02 -.207E+02   0.201E+01 0.258E+00 -.678E+00
   0.211E+02 0.131E+02 0.201E+02   -.231E+02 -.134E+02 -.195E+02   0.200E+01 0.290E+00 -.674E+00
   -.854E+01 0.455E+01 -.271E+02   0.110E+02 -.467E+01 0.245E+02   -.243E+01 0.119E+00 0.257E+01
   0.720E+01 0.193E+01 -.402E+02   -.402E+01 -.249E+01 0.376E+02   -.315E+01 0.553E+00 0.257E+01
   -.106E+02 0.134E+02 -.286E+02   0.129E+02 -.130E+02 0.259E+02   -.228E+01 -.326E+00 0.271E+01
   -.996E+01 0.101E+02 -.307E+02   0.122E+02 -.987E+01 0.277E+02   -.224E+01 -.250E+00 0.299E+01
   -.939E+01 0.830E+01 -.296E+02   0.116E+02 -.811E+01 0.268E+02   -.221E+01 -.193E+00 0.275E+01
   -.142E+02 0.862E+01 -.340E+02   0.160E+02 -.849E+01 0.306E+02   -.175E+01 -.134E+00 0.337E+01
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   0.746E+02 0.517E+02 -.773E+02   -.883E+02 -.581E+02 0.908E+02   0.111E+02 0.517E+01 -.110E+02
   0.749E+02 0.514E+02 -.769E+02   -.886E+02 -.582E+02 0.904E+02   0.111E+02 0.553E+01 -.110E+02
   0.750E+02 0.465E+02 -.780E+02   -.886E+02 -.530E+02 0.915E+02   0.111E+02 0.522E+01 -.109E+02
   0.602E+02 0.469E+02 -.815E+02   -.743E+02 -.534E+02 0.946E+02   0.114E+02 0.527E+01 -.106E+02
   0.764E+02 0.500E+02 -.778E+02   -.901E+02 -.564E+02 0.912E+02   0.111E+02 0.522E+01 -.109E+02
   0.767E+02 0.484E+02 -.775E+02   -.904E+02 -.551E+02 0.911E+02   0.111E+02 0.540E+01 -.110E+02
   -.293E+02 -.307E+02 -.137E+02   0.293E+02 0.294E+02 0.129E+02   0.162E+00 0.136E+01 0.874E+00
 -----------------------------------------------------------------------------------------------
   0.186E+01 -.213E+01 0.313E+01   -.675E-13 0.199E-12 0.116E-11   -.153E+01 0.191E+01 -.257E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60025      2.63954      4.98976         0.006219      0.001155     -0.002734
      1.59303     -1.05031     11.89605         0.000906     -0.001682     -0.000237
      1.79953     10.14855      5.01312         0.001206     -0.001572      0.004597
     -0.18884      6.46958     11.88512         0.002185      0.000708     -0.002150
     10.91307      2.61403      5.00854         0.000103      0.001346      0.001113
      8.92596     -1.03945     11.88231        -0.000721      0.001796     -0.001631
      9.10229     10.11812      5.01765        -0.000697      0.004494     -0.000930
      7.11929      6.48055     11.86580         0.000283      0.003900     -0.000020
     -0.05211      1.26643      1.86130        -0.000096     -0.002168      0.002679
     -2.02207     -2.40579      8.75791         0.000042     -0.000281      0.000458
     -1.86137      8.76623      1.86519        -0.001343     -0.003393     -0.001710
     -3.82663      5.12456      8.74964         0.000612     -0.003459     -0.000009
      7.28046      1.24587      1.88876        -0.000750      0.000863      0.000590
      5.31329     -2.36612      8.72371         0.001984     -0.002382     -0.000328
      5.48246      8.77632      1.86613         0.000617      0.001914      0.001225
      3.48516      5.11979      8.75491         0.000249     -0.000031      0.000317
      1.85984     -5.26895     12.34196        -0.000365      0.000112      0.005756
      2.04214      5.94967      5.45286        -0.000206      0.000384      0.000575
      0.05878      2.29494     12.32545        -0.013183      0.000742     -0.002022
     11.18752     -1.58488      5.45266        -0.006415      0.002519      0.002436
      9.17874     -5.23864     12.33046         0.002204     -0.001846      0.000547
      9.36989      5.94446      5.45210        -0.001759      0.001582      0.001699
      7.37893      2.27777     12.33304        -0.000797     -0.000874      0.001708
     -0.30333      5.45396      1.42255         0.002276      0.000177     -0.004833
     -2.27762      1.81490      8.31022        -0.000677      0.001073     -0.000252
     -2.12306     12.95844      1.40566        -0.001691      0.002247      0.003648
     -4.10226      9.29591      8.31136         0.001741      0.000863     -0.002014
      7.01740      5.44704      1.43408         0.004885      0.004028     -0.000434
      5.04294      1.78629      8.31044         0.002312      0.003241     -0.002473
      5.22589     12.95924      1.42128         0.000216     -0.001302      0.001304
      3.22463      9.34149      8.30440         0.005213      0.000895     -0.000216
      3.83018      5.38896      1.16257        -0.004004     -0.000008      0.000575
      1.84938      1.73650      8.04988        -0.003244     -0.002416     -0.000017
      2.03345     12.88989      1.14046         0.001667      0.003863     -0.001351
      0.02911      9.28639      8.04483        -0.004703      0.003437      0.000146
     11.15708      5.38559      1.16747        -0.003304      0.002278     -0.001360
      9.19561      1.74130      8.06900         0.000167      0.002737     -0.002898
      9.34937     12.90982      1.15384         0.000085     -0.004668      0.001562
      7.36370      9.23845      8.06174         0.000237      0.000366     -0.001807
     -0.29135     -1.50385      5.70937         0.002233     -0.002614      0.002511
     -2.28159     -5.16829     12.57126        -0.000194     -0.002367     -0.001976
     -2.09145      6.01461      5.70984        -0.002614     -0.000669     -0.001437
     -4.08535      2.33583     12.58455        -0.002661     -0.003331     -0.002132
      7.11036     -1.50671      5.72985         0.006855      0.000298     -0.000906
      5.04500     -5.17853     12.59737        -0.002741     -0.004475     -0.005777
      5.22830      5.99979      5.71896         0.003406      0.003022     -0.000175
      3.24555      2.35026     12.58477        -0.002051     -0.003277      0.000031
      3.77018      2.41156      1.04538         0.001376      0.000569     -0.008610
      1.76951     -1.27200      8.00883        -0.012336     -0.006182      0.003804
      1.97409      9.92104      1.05493        -0.003102      0.001058     -0.002671
     -0.00770      6.29454      7.93968        -0.002363      0.001385      0.000073
     11.10647      2.40146      1.06623        -0.007211      0.006575      0.002941
      9.18755     -1.24191      7.96548        -0.002555      0.003428      0.001155
      9.30021      9.92443      1.05920         0.003935      0.001834     -0.002699
      7.31857      6.26038      7.94451         0.004462      0.002817      0.000008
     -0.23468      1.48032      5.81969        -0.002305     -0.006350     -0.000033
     -2.22425     -2.18674     12.68701        -0.002652     -0.001149      0.003432
     -2.05266      8.99743      5.81589        -0.002926     -0.003078      0.001538
     -4.03012      5.31200     12.68251         0.002914     -0.002265     -0.006415
      7.10296      1.46667      5.83334         0.002577      0.003754     -0.000928
      5.09594     -2.19439     12.70115         0.000432     -0.000921     -0.002638
      5.27599      8.98609      5.82344         0.001222      0.002830     -0.000067
      3.29472      5.33238     12.68144         0.007876     -0.003346     -0.004893
      3.64026     -0.21122      2.67274        -0.004604     -0.002980      0.005853
      1.61380     -3.87075      9.63904        -0.009451     -0.001499      0.002818
      1.83868      7.31375      2.72330         0.001455     -0.002389      0.002716
     -0.13336      3.67756      9.60341        -0.001956      0.001345     -0.000825
     10.96208     -0.21055      2.72531         0.004145      0.002503      0.003981
      8.99069     -3.85821      9.61536        -0.003644     -0.002047      0.000031
      9.16283      7.31274      2.72629         0.003438     -0.001617      0.004362
      7.18221      3.64886      9.61517         0.003270     -0.000599      0.003039
     -0.09903      4.08995      4.15071         0.001971     -0.000760     -0.005459
     -2.08250      0.42593     11.02613        -0.003393      0.004858      0.002036
     -1.96572     11.59601      4.11894         0.007428     -0.004005     -0.007837
     -3.88987      7.92565     11.02868        -0.003382      0.004063     -0.008959
      7.22501      4.07957      4.16036         0.006668      0.000662     -0.002903
      5.23716      0.41634     11.03619         0.000364     -0.000879      0.002711
      5.46160     11.59017      4.14748         0.003222      0.000695      0.003669
      3.43439      7.94527     11.02277        -0.004832     -0.001329     -0.004593
     -1.80622     -1.94429      5.85510        -0.004667      0.003788      0.006466
     -3.80216     -5.61236     12.70347        -0.000995     -0.000706      0.000877
     -3.61373      5.57451      5.83868         0.001427     -0.000494      0.003051
     -5.60686      1.89559     12.71876         0.006820     -0.001446      0.000392
      5.60544     -1.96572      5.91820        -0.002188     -0.002987     -0.004966
      3.52701     -5.63358     12.73177         0.000561     -0.000495      0.000088
      3.70493      5.56273      5.84578        -0.000268     -0.002328      0.003492
      1.72189      1.91627     12.71685         0.019317      0.000477      0.002191
      5.35324      5.82721      1.03910        -0.003275     -0.000527     -0.000861
      3.37645      2.15685      7.91990         0.000541     -0.001903     -0.000218
      3.55849     13.31993      1.02508         0.003701     -0.000113     -0.001003
      1.55479      9.72086      7.92636         0.000253     -0.000328     -0.001985
     12.67942      5.82630      1.03700         0.000859      0.001055     -0.001875
     10.70962      2.20498      7.92745         0.002198     -0.001788     -0.000374
     10.86974     13.35250      1.01223         0.000816      0.004034     -0.003087
      8.88593      9.66991      7.91852        -0.004253      0.001225     -0.002474
      3.87732      1.35060      2.25779         0.002521      0.000855     -0.001199
      1.79583     -2.28755      9.26435        -0.005125      0.002732      0.002336
      2.10199      8.86857      2.27803         0.001541      0.000260     -0.001485
      0.12318      5.23726      9.16221         0.002890     -0.000331      0.000013
     11.22164      1.34958      2.29258         0.002791      0.000510      0.001432
      9.29196     -2.30484      9.18277        -0.000245      0.002130     -0.000704
      9.41710      8.87082      2.28364         0.000834     -0.003861      0.001752
      7.44914      5.20153      9.16231         0.000100      0.003909      0.004141
     -0.36023      2.53410      4.59728        -0.001752      0.001841     -0.002496
     -2.33804     -1.13330     11.46258         0.001413     -0.000749      0.001798
     -2.20276     10.04476      4.58755        -0.002984     -0.010783     -0.001015
     -4.16463      6.37124     11.46657        -0.001915      0.001843     -0.001142
      6.97410      2.52516      4.61423         0.001538     -0.003472     -0.004465
      4.97222     -1.13885     11.47971         0.000528     -0.001328     -0.001837
      5.17931     10.03772      4.59476        -0.001873      0.000493      0.001792
      3.17224      6.38390     11.45424        -0.000359      0.000912      0.000612
      5.02607      2.31709      0.09396        -0.001430     -0.000372     -0.000307
      3.08962     -1.44265      7.15360         0.002005      0.006825      0.002950
      3.22102      9.85441      0.08543        -0.000794      0.001148     -0.000264
      1.23816      6.21815      6.96927         0.006344     -0.000891     -0.001769
     12.35579      2.31543      0.10006         0.000398      0.001376     -0.001085
     10.42860     -1.32651      6.99250         0.001127      0.007046     -0.003337
     10.54973      9.83838      0.09524        -0.005285      0.001464      0.007398
      8.56253      6.19520      6.97084         0.002579     -0.001725     -0.000204
     -1.48038      1.55654      6.78871         0.007266     -0.002187      0.002586
     -3.46906     -2.10470     13.65935        -0.004157     -0.000562     -0.000336
     -3.29516      9.06180      6.79080         0.002989      0.000674     -0.004644
     -5.26951      5.39338     13.65946        -0.000505     -0.003237     -0.002029
      5.84738      1.52685      6.79217         0.001438      0.001235      0.004654
      3.85340     -2.11380     13.67497        -0.001144     -0.000878      0.000806
      4.01728      9.07632      6.77742        -0.004415      0.001509     -0.001003
      2.04935      5.40887     13.65213        -0.003845      0.002325      0.003653
      4.84931     -1.08381      2.04415        -0.000773      0.000408     -0.001747
      2.83858     -4.70995      8.97530        -0.001657     -0.006387      0.000446
      3.04753      6.42739      2.09839         0.001359      0.001308      0.002361
      1.07912      2.79235      8.97996         0.003026     -0.002695     -0.003492
     12.17541     -1.08808      2.09646        -0.004534      0.003268     -0.000620
     10.19702     -4.76191      9.01099        -0.000056      0.005709      0.003551
     10.37498      6.42911      2.10121         0.000535     -0.000932      0.001770
      8.40164      2.76023      9.01592        -0.004381      0.003420      0.001623
     -1.30975      4.97807      4.76947        -0.000260     -0.002427     -0.003247
     -3.30352      1.29442     11.65190         0.001021      0.001333     -0.006137
      0.44366     -2.54216      4.73697        -0.004677      0.001848      0.002489
     -5.09631      8.82476     11.64245        -0.004370      0.002970      0.002959
      6.00878      4.95990      4.78120         0.002382      0.003153     -0.001794
      4.02525      1.30515     11.65307         0.001578     -0.003674     -0.006064
      4.27398     12.49904      4.77245         0.000557     -0.001234      0.002693
      2.22527      8.82294     11.65689        -0.000558      0.002647     -0.001229
      3.79264     -0.23082      4.26296        -0.000931     -0.001334      0.002715
      1.73107     -3.94977     11.22339         0.001031     -0.001973      0.003509
      1.93524      7.26499      4.31490        -0.003334      0.002060     -0.002704
     -0.04240      3.61955     11.19508         0.004322     -0.001773     -0.001174
     11.05423     -0.26882      4.31699         0.001269     -0.004138      0.000093
      9.05945     -3.91195     11.20793        -0.000411     -0.000076      0.004824
      9.25836      7.26384      4.31832        -0.000069     -0.000984      0.001701
      7.25964      3.60362     11.20761         0.002591      0.002332      0.004880
     -0.18842      4.13560      2.55827         0.001145      0.000525      0.002332
     -2.16805      0.48847      9.43506         0.000532     -0.000360     -0.003559
     -2.04944     11.62739      2.52856         0.007795      0.005848      0.005564
     -3.97776      7.97104      9.43623        -0.001789     -0.003323      0.004832
      7.12480      4.12717      2.56877         0.000711     -0.000178     -0.001368
      5.15348      0.46933      9.44482        -0.002202      0.002178     -0.004211
      5.36130     11.64039      2.55552         0.002467      0.000075     -0.004240
      3.34000      8.01548      9.43214        -0.002208      0.000129      0.004052
      3.67920      3.87843      1.72432        -0.003818      0.000908     -0.001431
      1.67791      0.22821      8.61367        -0.000105     -0.001242     -0.005313
      1.87088     11.39116      1.72894        -0.002369      0.001593      0.001597
     -0.11745      7.77035      8.60075        -0.005650     -0.004592      0.004091
     11.01220      3.87517      1.73321        -0.003869      0.001160      0.001126
      9.08801      0.22884      8.63583        -0.003290     -0.000045     -0.000446
      9.20411     11.40009      1.71938        -0.002533      0.004979      0.002440
      7.21408      7.72732      8.62323        -0.000440      0.004602      0.004507
     -0.13550      0.00741      5.15256         0.004217      0.000163     -0.003258
     -2.13456     -3.65656     12.01092         0.003665     -0.000630     -0.003195
     -1.94086      7.52576      5.14789        -0.000938     -0.000025      0.001515
     -3.94219      3.84204     12.01042         0.001496      0.001229     -0.004734
      7.23109      0.00227      5.15545        -0.002113      0.000908     -0.001922
      5.18533     -3.66796     12.03482         0.001792      0.003739     -0.002362
      5.37533      7.51153      5.16030         0.003118     -0.002795     -0.001848
      3.39744      3.85891     12.01617         0.002309     -0.001112     -0.001692
      1.30863      4.55011      4.72774        -0.003148     -0.001092     -0.000664
     -0.67911      0.89640     11.60416         0.000242     -0.002710      0.001254
     -0.55963     12.07294      4.68910        -0.006721     -0.001852      0.005234
     -2.48053      8.37153     11.61399         0.002176     -0.002273     -0.002257
      8.63462      4.54691      4.72607        -0.004979     -0.003048      0.000421
      6.64455      0.87726     11.61266        -0.002198     -0.001982     -0.001228
      6.87318     12.04090      4.72396         0.002810     -0.001037      0.005414
      4.84259      8.40083     11.60166         0.002820      0.000542      0.000275
      2.22374     -0.68841      2.13903         0.006720      0.005719      0.003007
      0.21431     -4.34788      9.05938         0.003233      0.001649      0.000105
      0.43000      6.85268      2.14964         0.000218      0.002469      0.003531
     -1.54102      3.21427      9.03067         0.003741     -0.001276      0.001271
      9.55543     -0.67374      2.14693        -0.001874      0.000589     -0.003215
      7.58425     -4.30224      9.02127         0.004140      0.001257      0.002235
      7.75366      6.84631      2.15845        -0.007380     -0.003612     -0.002805
      5.77844      3.18715      9.03087        -0.004508     -0.001882     -0.002625
      1.16794      1.77218      6.57696         0.003260     -0.000982     -0.001149
     -0.82386     -1.89137     13.44886         0.004876     -0.003280      0.002982
     -0.65290      9.31384      6.56957         0.000459     -0.000516      0.001949
     -2.61891      5.59723     13.42653         0.006364      0.004321      0.004152
      8.49563      1.76981      6.60516        -0.000952      0.000387     -0.001605
      6.49902     -1.89623     13.45642        -0.000946     -0.003632      0.001167
      6.66845      9.27638      6.59696        -0.002365      0.001971     -0.003460
      4.69067      5.63657     13.44353         0.001103      0.001616      0.002550
      2.37190      2.11792      0.28404         0.003979     -0.001232      0.000937
      0.41669     -1.55471      7.16681        -0.001640     -0.002129     -0.002540
      0.57438      9.62104      0.29560         0.003566      0.000647      0.001983
     -1.40554      5.98431      7.18022         0.007189     -0.005364      0.000177
      9.70729      2.10294      0.30650        -0.000806     -0.002308      0.002728
      7.80370     -1.52893      7.19178        -0.006763     -0.002522      0.000455
      7.90102      9.62803      0.29734        -0.004972     -0.001650     -0.000408
      5.91649      5.96409      7.18800        -0.007174     -0.001220     -0.003626
      3.84866     -1.55891      5.49010         0.000894     -0.002508      0.001270
 -----------------------------------------------------------------------------------
    total drift:                                0.019678      0.055420      0.105757


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84828874 eV

  energy  without entropy=    -2156.84828874  energy(sigma->0) =    -2156.84828874

 d Force = 0.1561805E-03[ 0.273E-04, 0.285E-03]  d Energy = 0.1625477E-03-0.637E-05
 d Force =-0.9943320E+00[-0.995E+00,-0.994E+00]  d Ewald  =-0.9943337E+00 0.175E-05


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


    POTLOK:  cpu time      1.5818: real time      1.5878


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000163  1 .order   -0.000156   -0.000285   -0.000027
  (g-gl).g = 0.393E-03      g.g   = 0.522E-03  gl.gl    = 0.680E-03
 g(Force)  = 0.522E-03   g(Stress)= 0.000E+00 ortho     = 0.483E-04
 gamma     =   0.57854
 trial     =   0.51794
 opt step  =   0.56517  (harmonic =   0.57281) maximal distance =0.00083216
 next E    = -2156.848290   (d E  =  -0.00016)


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


    WAVPRE:  cpu time      0.0200: real time      0.0950
    FEWALD:  cpu time      0.0107: real time      0.0111
    ORTHCH:  cpu time      0.6682: real time      0.6712
    POTLOK:  cpu time      1.5775: real time      1.5837
    EDDIAG:  cpu time     81.9003: real time     82.3141
    CHARGE:  cpu time      0.2221: real time      0.2232
 writing wavefunctions
     LOOP+:  cpu time   1876.5140: real time   1893.0336


--------------------------------------- Ionic step       33  -------------------------------------------




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


    POTLOK:  cpu time      0.0545: real time      0.0549
    SETDIJ:  cpu time      1.5201: real time      1.5266
    TRIAL :  cpu time     83.8141: real time     84.2630
    CORREC:  cpu time     83.6325: real time     84.0650
    CHARGE:  cpu time      0.2222: real time      0.2237
    --------------------------------------------
      LOOP:  cpu time    169.2590: real time    170.1496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7023094E-04  (-0.6145943E-04)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4806516 magnetization       2.2102844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.24387623
  -Hartree energ DENC   =    -27405.87398120
  -exchange      EXHF   =      4799.30358314
  -V(xc)+E(xc)   XCENC  =      1949.76840977
  PAW double counting   =    317135.30059425  -316304.75428461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.73255288
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84821761 eV

  energy without entropy =    -2156.84821761  energy(sigma->0) =    -2156.84821761
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0546: real time      0.0549
    SETDIJ:  cpu time      1.5226: real time      1.5283
    TRIAL :  cpu time     83.8590: real time     84.2708
    CORREC:  cpu time     83.6961: real time     84.1098
    CHARGE:  cpu time      0.2261: real time      0.2271
    --------------------------------------------
      LOOP:  cpu time    169.3594: real time    170.2146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6146003E-04  (-0.1172447E-04)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4806186 magnetization       2.2102818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.24387623
  -Hartree energ DENC   =    -27405.93772675
  -exchange      EXHF   =      4799.30386935
  -V(xc)+E(xc)   XCENC  =      1949.76863219
  PAW double counting   =    317135.95061706  -316305.40427201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.66941283
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84827907 eV

  energy without entropy =    -2156.84827907  energy(sigma->0) =    -2156.84827907
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0571
    SETDIJ:  cpu time      1.5209: real time      1.5292
    TRIAL :  cpu time     83.8105: real time     84.2240
    CORREC:  cpu time     83.7345: real time     84.1555
    CHARGE:  cpu time      0.2235: real time      0.2245
    --------------------------------------------
      LOOP:  cpu time    169.3473: real time    170.2095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1172443E-04  (-0.2135716E-05)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4806303 magnetization       2.2102804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.24387623
  -Hartree energ DENC   =    -27405.92282626
  -exchange      EXHF   =      4799.30342041
  -V(xc)+E(xc)   XCENC  =      1949.76833089
  PAW double counting   =    317136.67835331  -316306.13172612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.68385695
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84829079 eV

  energy without entropy =    -2156.84829079  energy(sigma->0) =    -2156.84829079
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0556
    SETDIJ:  cpu time      1.5213: real time      1.5269
    TRIAL :  cpu time     92.5400: real time     94.2974
    CORREC:  cpu time     83.5436: real time     83.9712
    CHARGE:  cpu time      0.2292: real time      0.2302
    --------------------------------------------
      LOOP:  cpu time    177.9013: real time    180.1058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2135587E-05  (-0.5360725E-06)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4806410 magnetization       2.2102806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.24387623
  -Hartree energ DENC   =    -27405.91718064
  -exchange      EXHF   =      4799.30358902
  -V(xc)+E(xc)   XCENC  =      1949.76838343
  PAW double counting   =    317136.88102189  -316306.33431782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.68980274
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84829293 eV

  energy without entropy =    -2156.84829293  energy(sigma->0) =    -2156.84829293
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0552
    SETDIJ:  cpu time      1.5211: real time      1.5273
    TRIAL :  cpu time     83.7974: real time     84.2296
    CORREC:  cpu time     83.5737: real time     84.0108
    EDDIAG:  cpu time     81.4771: real time     81.8783
    CHARGE:  cpu time      0.2528: real time      0.2539
    --------------------------------------------
      LOOP:  cpu time    250.6887: real time    251.9697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5362417E-06  (-0.2711548E-06)
 number of electron    1124.9999991 magnetization       3.0000002
 augmentation part      144.4806463 magnetization       2.2102822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.24387623
  -Hartree energ DENC   =    -27405.91903365
  -exchange      EXHF   =      4799.30390202
  -V(xc)+E(xc)   XCENC  =      1949.76849586
  PAW double counting   =    317136.86977385  -316306.32304349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.68832518
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84829347 eV

  energy without entropy =    -2156.84829347  energy(sigma->0) =    -2156.84829347
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9433


 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  -6.4491       2  -6.3495       3  -6.4367       4  -6.3643       5  -6.4140
       6  -6.3725       7  -6.3752       8  -6.3876       9  -6.4161      10  -6.3640
      11  -6.3874      12  -6.3634      13  -6.4151      14  -6.1803      15  -6.3971
      16  -6.4155      17 -69.3448      18 -69.4013      19 -69.3959      20 -69.3616
      21 -69.3962      22 -69.4013      23 -69.3784      24 -69.4118      25 -69.3860
      26 -69.4079      27 -69.3706      28 -69.4001      29 -69.3872      30 -69.4180
      31 -69.4202      32 -84.0322      33 -84.0500      34 -84.0270      35 -84.0440
      36 -84.0299      37 -84.0139      38 -84.0185      39 -84.0059      40 -84.0120
      41 -84.0291      42 -84.0250      43 -84.0131      44 -83.8757      45 -84.0172
      46 -84.0334      47 -84.0182      48 -83.9911      49 -83.9724      50 -84.0175
      51 -84.0297      52 -84.0240      53 -83.9560      54 -84.0072      55 -84.0199
      56 -84.0254      57 -84.0271      58 -84.0374      59 -84.0101      60 -84.0050
      61 -83.9997      62 -84.0243      63 -84.0163      64 -83.6909      65 -83.6320
      66 -83.6813      67 -83.6971      68 -83.6860      69 -83.6744      70 -83.6861
      71 -83.6708      72 -83.6875      73 -83.6666      74 -83.7051      75 -83.6875
      76 -83.6862      77 -83.6606      78 -83.6771      79 -83.6781      80 -64.7134
      81 -64.7581      82 -64.7553      83 -64.7509      84 -64.6472      85 -64.7606
      86 -64.7698      87 -64.7485      88 -64.7649      89 -64.7637      90 -64.7682
      91 -64.7478      92 -64.7602      93 -64.7508      94 -64.7588      95 -64.7417
      96 -65.5774      97 -65.5352      98 -65.5711      99 -65.5820     100 -65.5699
     101 -65.5654     102 -65.5654     103 -65.5708     104 -65.5784     105 -65.5623
     106 -65.6197     107 -65.5681     108 -65.5697     109 -65.5439     110 -65.5749
     111 -65.5764     112 -64.6381     113 -64.7033     114 -64.6454     115 -64.6436
     116 -64.6581     117 -64.6226     118 -64.6305     119 -64.6519     120 -64.6519
     121 -64.6525     122 -64.6519     123 -64.6545     124 -64.6376     125 -64.6265
     126 -64.6499     127 -64.6453     128 -65.4825     129 -65.4357     130 -65.4521
     131 -65.4640     132 -65.4453     133 -65.4343     134 -65.4508     135 -65.4363
     136 -65.4478     137 -65.4383     138 -65.4797     139 -65.4553     140 -65.4596
     141 -65.4356     142 -65.4206     143 -65.4378     144 -64.7049     145 -64.3767
     146 -64.4252     147 -64.4297     148 -64.4276     149 -64.4086     150 -64.4226
     151 -64.4125     152 -64.4276     153 -64.4104     154 -64.4657     155 -64.4220
     156 -64.4246     157 -64.3998     158 -64.4361     159 -64.4173     160 -65.4558
     161 -65.4730     162 -65.4457     163 -65.4323     164 -65.4407     165 -65.4340
     166 -65.4273     167 -65.4367     168 -65.4622     169 -65.4393     170 -65.4400
     171 -65.4286     172 -65.4062     173 -65.4175     174 -65.4454     175 -65.4368
     176 -64.3991     177 -64.3855     178 -64.6899     179 -64.4038     180 -64.3979
     181 -64.3787     182 -64.4028     183 -64.3931     184 -64.4581     185 -64.3722
     186 -64.3961     187 -64.3936     188 -64.4013     189 -64.3853     190 -64.3931
     191 -64.3877     192 -65.5403     193 -65.5348     194 -65.5232     195 -65.5268
     196 -65.5241     197 -65.5113     198 -65.5248     199 -65.5179     200 -65.5320
     201 -65.5681     202 -65.5259     203 -65.5185     204 -65.5229     205 -65.4503
     206 -65.5167     207 -65.5315     208 -41.6573



 E-fermi :  -0.8662     XC(G=0):  -6.7119     alpha+bet : -9.1957

 Fermi energy:        -1.5390821832

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7911      1.00000
      2     -23.7656      1.00000
      3     -23.7541      1.00000
      4     -23.7506      1.00000
      5     -23.6395      1.00000
      6     -23.6287      1.00000
      7     -23.6145      1.00000
      8     -23.6129      1.00000
      9     -23.3747      1.00000
     10     -23.3438      1.00000
     11     -23.3378      1.00000
     12     -23.3181      1.00000
     13     -23.3059      1.00000
     14     -23.2873      1.00000
     15     -23.2719      1.00000
     16     -23.2535      1.00000
     17     -23.0723      1.00000
     18     -23.0462      1.00000
     19     -23.0344      1.00000
     20     -23.0215      1.00000
     21     -23.0192      1.00000
     22     -23.0128      1.00000
     23     -23.0000      1.00000
     24     -22.9961      1.00000
     25     -22.9931      1.00000
     26     -22.9809      1.00000
     27     -22.9616      1.00000
     28     -22.9585      1.00000
     29     -22.6281      1.00000
     30     -22.5929      1.00000
     31     -22.5777      1.00000
     32     -22.5548      1.00000
     33     -22.4584      1.00000
     34     -22.3887      1.00000
     35     -22.3734      1.00000
     36     -22.3579      1.00000
     37     -22.3517      1.00000
     38     -22.3303      1.00000
     39     -22.3174      1.00000
     40     -22.3117      1.00000
     41     -22.2999      1.00000
     42     -22.2993      1.00000
     43     -22.2792      1.00000
     44     -22.2689      1.00000
     45     -21.8539      1.00000
     46     -21.8528      1.00000
     47     -21.8325      1.00000
     48     -21.8280      1.00000
     49     -21.8254      1.00000
     50     -21.8253      1.00000
     51     -21.8230      1.00000
     52     -21.8190      1.00000
     53     -21.8153      1.00000
     54     -21.8131      1.00000
     55     -21.8112      1.00000
     56     -21.8105      1.00000
     57     -21.8026      1.00000
     58     -21.8024      1.00000
     59     -21.8004      1.00000
     60     -21.7976      1.00000
     61     -21.7960      1.00000
     62     -21.7927      1.00000
     63     -21.7831      1.00000
     64     -21.7795      1.00000
     65     -21.7400      1.00000
     66     -21.5483      1.00000
     67     -21.5056      1.00000
     68     -21.4906      1.00000
     69     -21.4879      1.00000
     70     -21.4689      1.00000
     71     -21.4149      1.00000
     72     -21.4051      1.00000
     73     -21.3930      1.00000
     74     -21.3735      1.00000
     75     -21.3728      1.00000
     76     -21.3614      1.00000
     77     -21.3573      1.00000
     78     -21.3548      1.00000
     79     -21.3486      1.00000
     80     -21.2655      1.00000
     81     -21.2350      1.00000
     82     -21.1784      1.00000
     83     -21.1398      1.00000
     84     -21.1214      1.00000
     85     -21.1019      1.00000
     86     -21.0969      1.00000
     87     -21.0808      1.00000
     88     -21.0620      1.00000
     89     -21.0601      1.00000
     90     -21.0450      1.00000
     91     -21.0363      1.00000
     92     -21.0189      1.00000
     93     -21.0055      1.00000
     94     -20.9974      1.00000
     95     -20.9908      1.00000
     96     -20.9878      1.00000
     97     -20.9837      1.00000
     98     -20.9768      1.00000
     99     -20.9629      1.00000
    100     -20.9520      1.00000
    101     -20.9516      1.00000
    102     -20.9455      1.00000
    103     -20.9394      1.00000
    104     -20.9358      1.00000
    105     -20.9316      1.00000
    106     -20.9283      1.00000
    107     -20.9218      1.00000
    108     -20.9211      1.00000
    109     -20.9012      1.00000
    110     -20.8964      1.00000
    111     -20.8855      1.00000
    112     -20.8582      1.00000
    113     -20.7679      1.00000
    114     -20.7465      1.00000
    115     -20.7396      1.00000
    116     -20.7338      1.00000
    117     -20.7269      1.00000
    118     -20.7208      1.00000
    119     -20.7170      1.00000
    120     -20.7111      1.00000
    121     -20.6362      1.00000
    122     -20.5567      1.00000
    123     -20.5527      1.00000
    124     -20.5502      1.00000
    125     -20.5486      1.00000
    126     -20.5455      1.00000
    127     -20.5416      1.00000
    128     -20.5375      1.00000
    129     -13.7365      1.00000
    130     -13.7192      1.00000
    131     -13.7132      1.00000
    132     -13.7074      1.00000
    133     -13.7045      1.00000
    134     -13.7034      1.00000
    135     -13.6982      1.00000
    136     -13.6975      1.00000
    137     -13.6876      1.00000
    138     -13.6848      1.00000
    139     -13.6803      1.00000
    140     -13.6792      1.00000
    141     -13.6787      1.00000
    142     -13.6781      1.00000
    143     -13.6766      1.00000
    144     -13.6675      1.00000
    145     -13.6659      1.00000
    146     -13.6647      1.00000
    147     -13.6642      1.00000
    148     -13.6600      1.00000
    149     -13.6580      1.00000
    150     -13.6566      1.00000
    151     -13.6552      1.00000
    152     -13.6521      1.00000
    153     -13.6512      1.00000
    154     -13.6454      1.00000
    155     -13.6406      1.00000
    156     -13.6376      1.00000
    157     -13.6360      1.00000
    158     -13.6337      1.00000
    159     -13.6323      1.00000
    160     -13.6316      1.00000
    161     -13.6305      1.00000
    162     -13.6291      1.00000
    163     -13.6275      1.00000
    164     -13.6183      1.00000
    165     -13.6151      1.00000
    166     -13.6062      1.00000
    167     -13.6044      1.00000
    168     -13.5938      1.00000
    169     -13.5892      1.00000
    170     -13.5866      1.00000
    171     -13.5813      1.00000
    172     -13.5797      1.00000
    173     -13.5718      1.00000
    174     -13.4813      1.00000
    175     -13.4587      1.00000
    176     -13.4116      1.00000
    177     -11.7991      1.00000
    178     -11.6850      1.00000
    179     -11.6184      1.00000
    180     -11.5817      1.00000
    181     -11.1987      1.00000
    182     -11.1936      1.00000
    183     -11.0758      1.00000
    184     -11.0641      1.00000
    185     -11.0236      1.00000
    186     -10.9480      1.00000
    187     -10.9420      1.00000
    188     -10.8994      1.00000
    189     -10.8944      1.00000
    190     -10.8341      1.00000
    191     -10.7967      1.00000
    192     -10.7386      1.00000
    193     -10.3986      1.00000
    194     -10.3659      1.00000
    195     -10.3161      1.00000
    196     -10.3022      1.00000
    197     -10.2634      1.00000
    198     -10.2249      1.00000
    199     -10.1818      1.00000
    200     -10.1528      1.00000
    201     -10.0735      1.00000
    202     -10.0484      1.00000
    203     -10.0210      1.00000
    204     -10.0108      1.00000
    205      -9.4649      1.00000
    206      -9.2810      1.00000
    207      -9.1647      1.00000
    208      -9.1466      1.00000
    209      -9.1266      1.00000
    210      -9.1104      1.00000
    211      -9.0945      1.00000
    212      -9.0829      1.00000
    213      -9.0712      1.00000
    214      -9.0301      1.00000
    215      -9.0088      1.00000
    216      -8.9017      1.00000
    217      -8.8652      1.00000
    218      -8.7179      1.00000
    219      -8.6615      1.00000
    220      -8.6309      1.00000
    221      -8.5030      1.00000
    222      -8.4149      1.00000
    223      -8.3088      1.00000
    224      -8.2628      1.00000
    225      -8.2383      1.00000
    226      -8.2311      1.00000
    227      -8.2154      1.00000
    228      -8.2135      1.00000
    229      -8.1940      1.00000
    230      -8.1937      1.00000
    231      -8.1823      1.00000
    232      -8.1545      1.00000
    233      -8.1229      1.00000
    234      -8.1047      1.00000
    235      -8.0889      1.00000
    236      -8.0743      1.00000
    237      -8.0495      1.00000
    238      -8.0324      1.00000
    239      -8.0250      1.00000
    240      -8.0058      1.00000
    241      -7.9826      1.00000
    242      -7.9614      1.00000
    243      -7.9424      1.00000
    244      -7.9125      1.00000
    245      -7.8554      1.00000
    246      -7.8402      1.00000
    247      -7.8308      1.00000
    248      -7.7976      1.00000
    249      -7.7794      1.00000
    250      -7.7634      1.00000
    251      -7.7569      1.00000
    252      -7.7020      1.00000
    253      -7.6849      1.00000
    254      -7.6662      1.00000
    255      -7.6579      1.00000
    256      -7.6345      1.00000
    257      -7.5839      1.00000
    258      -7.3033      1.00000
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    768      12.0072      0.00000
 Fermi energy:        -0.8662242152

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7903      1.00000
      2     -23.7647      1.00000
      3     -23.7528      1.00000
      4     -23.7503      1.00000
      5     -23.6394      1.00000
      6     -23.6274      1.00000
      7     -23.6142      1.00000
      8     -23.6113      1.00000
      9     -23.3732      1.00000
     10     -23.3428      1.00000
     11     -23.3365      1.00000
     12     -23.3175      1.00000
     13     -23.3044      1.00000
     14     -23.2859      1.00000
     15     -23.2709      1.00000
     16     -23.2527      1.00000
     17     -23.0703      1.00000
     18     -23.0457      1.00000
     19     -23.0322      1.00000
     20     -23.0212      1.00000
     21     -23.0186      1.00000
     22     -23.0125      1.00000
     23     -22.9991      1.00000
     24     -22.9951      1.00000
     25     -22.9926      1.00000
     26     -22.9789      1.00000
     27     -22.9609      1.00000
     28     -22.9559      1.00000
     29     -22.6260      1.00000
     30     -22.5918      1.00000
     31     -22.5754      1.00000
     32     -22.5543      1.00000
     33     -22.4569      1.00000
     34     -22.3876      1.00000
     35     -22.3718      1.00000
     36     -22.3574      1.00000
     37     -22.3499      1.00000
     38     -22.3292      1.00000
     39     -22.3160      1.00000
     40     -22.3103      1.00000
     41     -22.2988      1.00000
     42     -22.2986      1.00000
     43     -22.2777      1.00000
     44     -22.2676      1.00000
     45     -21.8542      1.00000
     46     -21.8523      1.00000
     47     -21.8337      1.00000
     48     -21.8279      1.00000
     49     -21.8254      1.00000
     50     -21.8245      1.00000
     51     -21.8228      1.00000
     52     -21.8190      1.00000
     53     -21.8151      1.00000
     54     -21.8130      1.00000
     55     -21.8112      1.00000
     56     -21.8104      1.00000
     57     -21.8026      1.00000
     58     -21.8020      1.00000
     59     -21.8003      1.00000
     60     -21.7975      1.00000
     61     -21.7958      1.00000
     62     -21.7916      1.00000
     63     -21.7818      1.00000
     64     -21.7794      1.00000
     65     -21.7372      1.00000
     66     -21.5464      1.00000
     67     -21.5047      1.00000
     68     -21.4894      1.00000
     69     -21.4856      1.00000
     70     -21.4675      1.00000
     71     -21.4142      1.00000
     72     -21.4045      1.00000
     73     -21.3923      1.00000
     74     -21.3733      1.00000
     75     -21.3722      1.00000
     76     -21.3613      1.00000
     77     -21.3571      1.00000
     78     -21.3544      1.00000
     79     -21.3485      1.00000
     80     -21.2591      1.00000
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    673      10.2643      0.00000
    674      10.2709      0.00000
    675      10.2879      0.00000
    676      10.3286      0.00000
    677      10.3509      0.00000
    678      10.3636      0.00000
    679      10.3904      0.00000
    680      10.3991      0.00000
    681      10.4398      0.00000
    682      10.4533      0.00000
    683      10.4633      0.00000
    684      10.5098      0.00000
    685      10.5268      0.00000
    686      10.5711      0.00000
    687      10.5782      0.00000
    688      10.5847      0.00000
    689      10.6316      0.00000
    690      10.6387      0.00000
    691      10.6581      0.00000
    692      10.6664      0.00000
    693      10.6880      0.00000
    694      10.6937      0.00000
    695      10.7012      0.00000
    696      10.7460      0.00000
    697      10.7595      0.00000
    698      10.7805      0.00000
    699      10.8594      0.00000
    700      10.8821      0.00000
    701      10.8981      0.00000
    702      10.9002      0.00000
    703      10.9159      0.00000
    704      10.9458      0.00000
    705      10.9608      0.00000
    706      10.9680      0.00000
    707      10.9777      0.00000
    708      11.0051      0.00000
    709      11.0305      0.00000
    710      11.0476      0.00000
    711      11.0901      0.00000
    712      11.1129      0.00000
    713      11.1314      0.00000
    714      11.1360      0.00000
    715      11.1486      0.00000
    716      11.1665      0.00000
    717      11.2014      0.00000
    718      11.2229      0.00000
    719      11.2327      0.00000
    720      11.2393      0.00000
    721      11.2573      0.00000
    722      11.2856      0.00000
    723      11.3304      0.00000
    724      11.3506      0.00000
    725      11.3764      0.00000
    726      11.3936      0.00000
    727      11.4040      0.00000
    728      11.4115      0.00000
    729      11.4150      0.00000
    730      11.4491      0.00000
    731      11.4764      0.00000
    732      11.4872      0.00000
    733      11.4979      0.00000
    734      11.5017      0.00000
    735      11.5359      0.00000
    736      11.5617      0.00000
    737      11.5783      0.00000
    738      11.5832      0.00000
    739      11.6020      0.00000
    740      11.6136      0.00000
    741      11.6248      0.00000
    742      11.6405      0.00000
    743      11.6605      0.00000
    744      11.6699      0.00000
    745      11.6860      0.00000
    746      11.6945      0.00000
    747      11.6969      0.00000
    748      11.7033      0.00000
    749      11.7307      0.00000
    750      11.7399      0.00000
    751      11.7443      0.00000
    752      11.7573      0.00000
    753      11.7930      0.00000
    754      11.8112      0.00000
    755      11.8220      0.00000
    756      11.8298      0.00000
    757      11.8475      0.00000
    758      11.8580      0.00000
    759      11.8809      0.00000
    760      11.8865      0.00000
    761      11.9105      0.00000
    762      11.9254      0.00000
    763      11.9306      0.00000
    764      11.9445      0.00000
    765      11.9491      0.00000
    766      11.9795      0.00000
    767      11.9954      0.00000
    768      12.0150      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
-14.252  -0.001  -0.016 -13.506  -0.001  -0.015   0.000   0.001
 -0.001 -14.269  -0.004  -0.001 -13.521  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.276  -0.015  -0.003 -13.527   0.001   0.001
-13.506  -0.001  -0.015 -12.794  -0.001  -0.013   0.000   0.001
 -0.001 -13.521  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.527  -0.013  -0.003 -12.814   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.252  -0.001  -0.016 -13.506  -0.001  -0.015   0.000   0.001
 -0.001 -14.269  -0.004  -0.001 -13.521  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.276  -0.015  -0.003 -13.527   0.001   0.001
-13.506  -0.001  -0.015 -12.794  -0.001  -0.013   0.000   0.001
 -0.001 -13.521  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.527  -0.013  -0.003 -12.814   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.880   0.052  -0.153  -0.834  -0.054   0.138   0.018   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.052   2.756  -0.025  -0.054  -0.726   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.153  -0.025   2.624   0.138   0.021  -0.600   0.024   0.004  -0.009  -0.005  -0.010  -0.027   0.009
 -0.834  -0.054   0.138   0.791   0.057  -0.121  -0.028   0.001  -0.007  -0.002  -0.015   0.004   0.007
 -0.054  -0.726   0.021   0.057   0.701  -0.016   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.138   0.021  -0.600  -0.121  -0.016   0.582  -0.035   0.001   0.008   0.004   0.008   0.023  -0.006
  0.018  -0.052   0.024  -0.028   0.077  -0.035   0.184  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.009  -0.007   0.005   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.007   0.010  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.012
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.010
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.022
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.409   0.476   0.000   0.884
   19        0.408   0.476   0.000   0.884
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.477   0.000   0.886
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.477   0.000   0.887
   27        0.410   0.478   0.000   0.888
   28        0.408   0.475   0.000   0.884
   29        0.409   0.476   0.000   0.885
   30        0.408   0.475   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.045   0.000   1.714
   33        0.669   1.042   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.668   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.714
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.044   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.671   1.044   0.000   1.714
   53        0.673   1.052   0.000   1.725
   54        0.671   1.045   0.000   1.715
   55        0.671   1.045   0.000   1.715
   56        0.671   1.045   0.000   1.717
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.713
   59        0.671   1.046   0.000   1.717
   60        0.671   1.045   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.716
   64        0.675   1.050   0.000   1.724
   65        0.673   1.047   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.044   0.000   1.716
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.715
   77        0.672   1.043   0.000   1.715
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.707   0.000   5.259
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.700   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.252
   95        1.551   3.701   0.000   5.252
   96        1.552   3.740   0.000   5.292
   97        1.553   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.286
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.736   0.000   5.287
  108        1.551   3.735   0.000   5.286
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.204
  114        1.552   3.706   0.000   5.257
  115        1.552   3.706   0.000   5.258
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.260
  124        1.552   3.705   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.754   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.635   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.554   3.691   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.693   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.733   0.000   5.288
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.288
  165        1.555   3.734   0.000   5.289
  166        1.555   3.734   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.253
  177        1.554   3.699   0.000   5.253
  178        1.557   3.640   0.000   5.198
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.253
  184        1.554   3.699   0.000   5.253
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.741   0.000   5.294
  196        1.554   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.741   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.553   3.743   0.000   5.296
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.304
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.690   5.980   7.124
--------------------------------------------------
tot        237.901 629.236   6.423 873.559



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000   0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.063
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.197   2.644   2.880

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    153.2303: real time    154.0549
    FORNL :  cpu time      0.6603: real time      0.6632
    STRESS:  cpu time      2.0625: real time      2.0725
    FORCOR:  cpu time      0.0306: real time      0.0307
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14294.13861-13302.93716-14468.83001   379.46258  -310.64561   960.18799
  Hartree  8857.35540  9797.38744  8751.17775   245.21171  -204.40564   753.32459
  E(xc)   -3237.63343 -3234.04241 -3237.07427    -1.08550     0.19124     0.07509
  Local  -10623.96505-12529.98314-10328.25631  -626.82118   516.69955 -1710.34732
  n-local  -222.12300  -279.14039  -247.63609    13.72689    -0.65727    -1.51969
  augment   747.40660   752.22602   751.03752    -2.14250     0.33241    -0.55647
  Kinetic 19503.59200 19513.69732 19523.69514    -1.49796    13.86716    -1.48219
  Fock    -3108.64252 -3103.04260 -3108.38576    -1.15281    -1.16551     0.33761
  -------------------------------------------------------------------------------------
  Total     -78.24214   -85.92846   -64.36557     5.70123    14.21633     0.01962
  in kB     -41.36198   -45.42528   -34.02626     3.01390     7.51533     0.01037
  external pressure =      -40.27 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
 -----------------------------------------------------------------------------------------------
   0.448E+01 -.228E+02 0.348E+02   -.474E+01 0.226E+02 -.343E+02   0.208E+00 0.165E+00 -.403E+00
   -.113E+01 -.139E+02 0.244E+02   0.823E+00 0.135E+02 -.239E+02   0.242E+00 0.323E+00 -.340E+00
   -.606E+01 0.129E+02 0.432E+02   0.593E+01 -.133E+02 -.425E+02   0.105E+00 0.312E+00 -.514E+00
   0.110E+01 -.119E+02 0.365E+02   -.137E+01 0.116E+02 -.360E+02   0.210E+00 0.307E+00 -.454E+00
   0.116E+01 -.122E+02 0.364E+02   -.143E+01 0.119E+02 -.358E+02   0.211E+00 0.248E+00 -.437E+00
   0.364E+01 -.725E+01 0.299E+02   -.392E+01 0.694E+01 -.294E+02   0.213E+00 0.243E+00 -.434E+00
   0.555E+01 -.538E+01 0.352E+02   -.587E+01 0.505E+01 -.346E+02   0.248E+00 0.264E+00 -.437E+00
   0.298E+01 -.931E+01 0.341E+02   -.329E+01 0.900E+01 -.336E+02   0.243E+00 0.251E+00 -.436E+00
   0.908E+00 0.592E+01 -.339E+02   -.683E+00 -.556E+01 0.333E+02   -.177E+00 -.288E+00 0.484E+00
   0.243E+00 0.103E+02 -.345E+02   -.240E-01 -.100E+02 0.340E+02   -.169E+00 -.242E+00 0.438E+00
   -.371E+01 0.152E+02 -.338E+02   0.394E+01 -.149E+02 0.332E+02   -.185E+00 -.267E+00 0.477E+00
   -.178E+01 0.966E+01 -.315E+02   0.208E+01 -.933E+01 0.309E+02   -.226E+00 -.258E+00 0.423E+00
   -.533E+01 0.375E+01 -.311E+02   0.564E+01 -.343E+01 0.305E+02   -.241E+00 -.248E+00 0.444E+00
   -.170E+02 0.208E+02 -.708E+02   0.170E+02 -.203E+02 0.698E+02   0.148E-02 -.391E+00 0.806E+00
   -.471E+00 0.125E+02 -.352E+02   0.789E+00 -.121E+02 0.346E+02   -.245E+00 -.271E+00 0.447E+00
   -.322E+01 0.704E+01 -.327E+02   0.349E+01 -.671E+01 0.322E+02   -.209E+00 -.261E+00 0.422E+00
   -.168E+02 -.376E+01 -.638E+01   0.158E+02 0.351E+01 0.553E+01   0.112E+01 0.299E+00 0.894E+00
   -.141E+02 -.746E+01 -.550E+01   0.132E+02 0.670E+01 0.467E+01   0.959E+00 0.850E+00 0.863E+00
   -.138E+02 -.696E+01 -.555E+01   0.130E+02 0.614E+01 0.480E+01   0.865E+00 0.900E+00 0.778E+00
   -.114E+02 -.786E+01 -.240E+01   0.110E+02 0.709E+01 0.189E+01   0.449E+00 0.866E+00 0.519E+00
   -.128E+02 -.697E+01 -.681E+01   0.120E+02 0.628E+01 0.593E+01   0.887E+00 0.762E+00 0.921E+00
   -.138E+02 -.666E+01 -.502E+01   0.130E+02 0.588E+01 0.416E+01   0.925E+00 0.866E+00 0.893E+00
   -.136E+02 -.701E+01 -.520E+01   0.127E+02 0.625E+01 0.448E+01   0.991E+00 0.847E+00 0.755E+00
   0.144E+02 0.773E+01 0.558E+01   -.135E+02 -.696E+01 -.471E+01   -.927E+00 -.856E+00 -.909E+00
   0.135E+02 0.573E+01 0.553E+01   -.127E+02 -.495E+01 -.475E+01   -.892E+00 -.864E+00 -.801E+00
   0.155E+02 0.623E+01 0.995E+01   -.147E+02 -.557E+01 -.926E+01   -.835E+00 -.734E+00 -.711E+00
   0.146E+02 0.102E+02 0.634E+01   -.137E+02 -.927E+01 -.542E+01   -.897E+00 -.101E+01 -.964E+00
   0.139E+02 0.722E+01 0.452E+01   -.130E+02 -.646E+01 -.379E+01   -.986E+00 -.841E+00 -.757E+00
   0.130E+02 0.133E+01 0.249E+01   -.120E+02 -.628E+00 -.166E+01   -.962E+00 -.785E+00 -.871E+00
   0.136E+02 0.750E+01 0.542E+01   -.126E+02 -.672E+01 -.472E+01   -.970E+00 -.862E+00 -.721E+00
   0.134E+02 0.911E+01 0.345E+01   -.124E+02 -.846E+01 -.265E+01   -.101E+01 -.724E+00 -.833E+00
   -.216E+02 -.143E+02 -.217E+02   0.237E+02 0.145E+02 0.211E+02   -.199E+01 -.227E+00 0.569E+00
   -.184E+02 -.180E+02 -.236E+02   0.205E+02 0.183E+02 0.229E+02   -.209E+01 -.365E+00 0.801E+00
   -.254E+02 -.116E+02 -.160E+02   0.274E+02 0.118E+02 0.154E+02   -.192E+01 -.247E+00 0.552E+00
   -.217E+02 -.655E+01 -.247E+02   0.238E+02 0.676E+01 0.241E+02   -.208E+01 -.201E+00 0.667E+00
   -.207E+02 -.121E+02 -.218E+02   0.228E+02 0.123E+02 0.211E+02   -.199E+01 -.224E+00 0.743E+00
   -.209E+02 -.147E+02 -.195E+02   0.230E+02 0.151E+02 0.189E+02   -.204E+01 -.394E+00 0.578E+00
   -.190E+02 -.134E+02 -.191E+02   0.211E+02 0.137E+02 0.185E+02   -.201E+01 -.284E+00 0.715E+00
   -.195E+02 -.108E+02 -.203E+02   0.216E+02 0.112E+02 0.197E+02   -.205E+01 -.331E+00 0.646E+00
   0.269E+02 0.810E+01 0.189E+02   -.294E+02 -.868E+01 -.185E+02   0.252E+01 0.576E+00 -.417E+00
   0.222E+02 0.130E+02 0.212E+02   -.243E+02 -.133E+02 -.204E+02   0.200E+01 0.215E+00 -.843E+00
   0.212E+02 0.145E+02 0.218E+02   -.232E+02 -.147E+02 -.211E+02   0.199E+01 0.268E+00 -.672E+00
   0.206E+02 0.142E+02 0.199E+02   -.227E+02 -.144E+02 -.194E+02   0.198E+01 0.225E+00 -.539E+00
   -.253E+00 0.109E+02 0.253E+02   -.273E+01 -.116E+02 -.242E+02   0.293E+01 0.724E+00 -.117E+01
   0.210E+02 0.122E+02 0.198E+02   -.230E+02 -.124E+02 -.192E+02   0.190E+01 0.265E+00 -.611E+00
   0.208E+02 0.118E+02 0.213E+02   -.229E+02 -.120E+02 -.207E+02   0.201E+01 0.259E+00 -.678E+00
   0.211E+02 0.131E+02 0.201E+02   -.231E+02 -.134E+02 -.195E+02   0.200E+01 0.290E+00 -.673E+00
   -.854E+01 0.455E+01 -.271E+02   0.110E+02 -.467E+01 0.245E+02   -.243E+01 0.119E+00 0.257E+01
   0.721E+01 0.193E+01 -.402E+02   -.403E+01 -.250E+01 0.377E+02   -.315E+01 0.553E+00 0.257E+01
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   -.757E+02 -.467E+02 0.764E+02   0.893E+02 0.531E+02 -.901E+02   -.111E+02 -.520E+01 0.111E+02
   -.736E+02 -.459E+02 0.764E+02   0.872E+02 0.525E+02 -.896E+02   -.110E+02 -.538E+01 0.107E+02
   -.744E+02 -.494E+02 0.786E+02   0.881E+02 0.561E+02 -.920E+02   -.111E+02 -.545E+01 0.109E+02
   0.781E+02 0.455E+02 -.768E+02   -.919E+02 -.518E+02 0.903E+02   0.112E+02 0.508E+01 -.110E+02
   0.856E+02 0.468E+02 -.748E+02   -.982E+02 -.536E+02 0.866E+02   0.102E+02 0.553E+01 -.958E+01
   0.746E+02 0.517E+02 -.773E+02   -.883E+02 -.581E+02 0.908E+02   0.111E+02 0.517E+01 -.110E+02
   0.749E+02 0.514E+02 -.769E+02   -.886E+02 -.582E+02 0.904E+02   0.111E+02 0.553E+01 -.110E+02
   0.750E+02 0.465E+02 -.780E+02   -.886E+02 -.530E+02 0.915E+02   0.111E+02 0.522E+01 -.109E+02
   0.602E+02 0.469E+02 -.815E+02   -.743E+02 -.534E+02 0.946E+02   0.114E+02 0.527E+01 -.106E+02
   0.764E+02 0.500E+02 -.778E+02   -.901E+02 -.564E+02 0.912E+02   0.111E+02 0.522E+01 -.109E+02
   0.767E+02 0.484E+02 -.775E+02   -.904E+02 -.551E+02 0.911E+02   0.111E+02 0.540E+01 -.110E+02
   -.293E+02 -.307E+02 -.136E+02   0.293E+02 0.294E+02 0.129E+02   0.162E+00 0.136E+01 0.875E+00
 -----------------------------------------------------------------------------------------------
   0.187E+01 -.214E+01 0.315E+01   -.128E-12 -.568E-13 -.154E-11   -.154E+01 0.192E+01 -.259E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60031      2.63954      4.98974         0.006271      0.001020     -0.002691
      1.59303     -1.05034     11.89605         0.000982     -0.001860     -0.000172
      1.79954     10.14852      5.01317         0.001282     -0.002024      0.004669
     -0.18882      6.46956     11.88511         0.002182      0.000647     -0.002196
     10.91307      2.61403      5.00856        -0.000029      0.001346      0.001187
      8.92595     -1.03945     11.88230        -0.000745      0.001847     -0.001561
      9.10229     10.11814      5.01765        -0.000709      0.004524     -0.000829
      7.11928      6.48057     11.86581         0.000279      0.003844     -0.000052
     -0.05211      1.26644      1.86131        -0.000081     -0.002207      0.002662
     -2.02207     -2.40577      8.75791         0.000091     -0.000277      0.000420
     -1.86138      8.76623      1.86516        -0.001394     -0.003372     -0.001782
     -3.82661      5.12454      8.74963         0.000390     -0.003550      0.000012
      7.28046      1.24589      1.88877        -0.000716      0.001148      0.000504
      5.31331     -2.36612      8.72370         0.002086     -0.002415     -0.000229
      5.48246      8.77634      1.86613         0.000639      0.002052      0.001114
      3.48517      5.11980      8.75490         0.000239      0.000052      0.000532
      1.85984     -5.26895     12.34196        -0.000415      0.000033      0.005722
      2.04214      5.94968      5.45285        -0.000182      0.000529      0.000705
      0.05881      2.29494     12.32546        -0.013945      0.000445     -0.002611
     11.18749     -1.58487      5.45268        -0.006216      0.002823      0.002578
      9.17874     -5.23864     12.33047         0.003793     -0.000895      0.000488
      9.36990      5.94446      5.45210        -0.002161      0.001783      0.001844
      7.37892      2.27775     12.33305        -0.000749     -0.000317      0.001728
     -0.30333      5.45396      1.42254         0.001851     -0.000060     -0.005046
     -2.27761      1.81489      8.31022        -0.000952      0.001230      0.000100
     -2.12304     12.95844      1.40567        -0.002189      0.002025      0.003380
     -4.10227      9.29590      8.31136         0.001630      0.000739     -0.002519
      7.01739      5.44704      1.43408         0.005297      0.004044     -0.000415
      5.04294      1.78630      8.31045         0.002454      0.003319     -0.002643
      5.22592     12.95922      1.42128        -0.000085     -0.001162      0.001356
      3.22463      9.34148      8.30440         0.005631      0.000872     -0.000392
      3.83018      5.38896      1.16256        -0.004049      0.000003      0.000420
      1.84939      1.73648      8.04986        -0.003507     -0.002766      0.000586
      2.03346     12.88989      1.14043         0.001970      0.003801     -0.001851
      0.02912      9.28637      8.04485        -0.005782      0.004083     -0.000624
     11.15707      5.38559      1.16747        -0.003436      0.002630     -0.001446
      9.19561      1.74133      8.06902        -0.000011      0.002351     -0.003248
      9.34937     12.90983      1.15384         0.000080     -0.005677      0.001472
      7.36368      9.23847      8.06175         0.001306     -0.000174     -0.002054
     -0.29137     -1.50386      5.70933         0.003097     -0.002869      0.003663
     -2.28159     -5.16830     12.57127        -0.000280     -0.002581     -0.002304
     -2.09144      6.01459      5.70985        -0.003263     -0.000432     -0.001869
     -4.08535      2.33584     12.58455        -0.003632     -0.003986     -0.002193
      7.11034     -1.50670      5.72985         0.009009      0.000247     -0.000748
      5.04500     -5.17852     12.59738        -0.003228     -0.005007     -0.006398
      5.22831      5.99978      5.71895         0.003919      0.003666      0.000137
      3.24559      2.35025     12.58476        -0.003811     -0.003112      0.000695
      3.77018      2.41155      1.04539         0.001286      0.000656     -0.009626
      1.76951     -1.27203      8.00881        -0.013932     -0.006351      0.005013
      1.97409      9.92104      1.05493        -0.003090      0.000468     -0.003338
     -0.00768      6.29452      7.93967        -0.003165      0.001994      0.000207
     11.10646      2.40146      1.06622        -0.007705      0.007379      0.003150
      9.18753     -1.24190      7.96549        -0.002776      0.003744      0.001314
      9.30020      9.92444      1.05922         0.004911      0.001673     -0.003386
      7.31856      6.26039      7.94452         0.005410      0.002840     -0.000073
     -0.23465      1.48032      5.81969        -0.003660     -0.006804      0.000246
     -2.22425     -2.18674     12.68700        -0.002843     -0.001219      0.003407
     -2.05264      8.99743      5.81589        -0.004442     -0.002999      0.001762
     -4.03013      5.31201     12.68251         0.003024     -0.002794     -0.006849
      7.10298      1.46669      5.83335         0.003010      0.003761     -0.001189
      5.09593     -2.19439     12.70115         0.000713     -0.000872     -0.002413
      5.27598      8.98610      5.82343         0.002218      0.003387     -0.000064
      3.29473      5.33240     12.68146         0.009121     -0.004364     -0.006470
      3.64027     -0.21122      2.67271        -0.006344     -0.004338      0.006226
      1.61379     -3.87076      9.63905        -0.010510     -0.001810      0.002924
      1.83867      7.31375      2.72329         0.001493     -0.002469      0.003355
     -0.13333      3.67754      9.60340        -0.003008      0.001733     -0.000650
     10.96208     -0.21054      2.72531         0.004927      0.002463      0.004656
      8.99069     -3.85820      9.61537        -0.005496     -0.001268     -0.000751
      9.16282      7.31273      2.72628         0.004027     -0.001314      0.005021
      7.18220      3.64889      9.61518         0.004192     -0.000836      0.003216
     -0.09904      4.08995      4.15072         0.002370     -0.000769     -0.006315
     -2.08251      0.42592     11.02613        -0.003336      0.005578      0.002848
     -1.96576     11.59598      4.11897         0.009136     -0.002719     -0.009812
     -3.88988      7.92564     11.02868        -0.003591      0.004493     -0.010303
      7.22501      4.07956      4.16036         0.007802      0.001127     -0.002709
      5.23716      0.41633     11.03617         0.000336     -0.000760      0.004219
      5.46162     11.59017      4.14749         0.003267      0.000799      0.004427
      3.43440      7.94527     11.02278        -0.005354     -0.001317     -0.005322
     -1.80623     -1.94424      5.85512        -0.005452      0.004435      0.006887
     -3.80217     -5.61235     12.70347        -0.001093     -0.000585      0.001043
     -3.61373      5.57452      5.83868         0.001890     -0.000515      0.003270
     -5.60688      1.89556     12.71877         0.007278     -0.001901      0.000570
      5.60545     -1.96569      5.91818        -0.003174     -0.002981     -0.004857
      3.52700     -5.63357     12.73178         0.000608     -0.000178      0.000191
      3.70494      5.56273      5.84577        -0.000224     -0.002305      0.003201
      1.72188      1.91625     12.71687         0.021219      0.000429      0.002695
      5.35325      5.82717      1.03909        -0.003519     -0.001030     -0.001068
      3.37645      2.15683      7.91990         0.000833     -0.002349     -0.000137
      3.55850     13.31991      1.02507         0.004223     -0.000384     -0.001150
      1.55479      9.72083      7.92635         0.000196     -0.000653     -0.002176
     12.67941      5.82628      1.03698         0.001065      0.000829     -0.002054
     10.70962      2.20496      7.92745         0.002886     -0.002060     -0.000292
     10.86974     13.35248      1.01225         0.001439      0.003790     -0.002685
      8.88592      9.66991      7.91851        -0.004731      0.001165     -0.002607
      3.87732      1.35060      2.25780         0.002627      0.000889     -0.001066
      1.79582     -2.28757      9.26438        -0.005384      0.003289      0.001987
      2.10199      8.86855      2.27801         0.001425      0.000383     -0.001813
      0.12321      5.23725      9.16220         0.003395     -0.000889      0.000119
     11.22164      1.34959      2.29257         0.002801      0.000094      0.001745
      9.29194     -2.30483      9.18279        -0.000617      0.002377     -0.000309
      9.41709      8.87082      2.28364         0.000597     -0.004093      0.002032
      7.44914      5.20155      9.16232        -0.000066      0.004239      0.004429
     -0.36022      2.53410      4.59729        -0.001639      0.001933     -0.002498
     -2.33804     -1.13329     11.46258         0.001258     -0.001095      0.002045
     -2.20276     10.04476      4.58754        -0.003147     -0.012261     -0.000511
     -4.16464      6.37125     11.46657        -0.002195      0.001663     -0.001132
      6.97409      2.52516      4.61422         0.001486     -0.003688     -0.004266
      4.97222     -1.13885     11.47972         0.000496     -0.001081     -0.002142
      5.17933     10.03774      4.59475        -0.001505      0.000152      0.002005
      3.17223      6.38389     11.45423        -0.000345      0.000945      0.000722
      5.02606      2.31707      0.09396        -0.001814     -0.000605      0.000084
      3.08961     -1.44266      7.15362         0.003293      0.006354      0.002746
      3.22103      9.85439      0.08544        -0.000741      0.000726      0.000082
      1.23817      6.21816      6.96928         0.007060     -0.000791     -0.002043
     12.35576      2.31541      0.10006         0.000330      0.001130     -0.001511
     10.42857     -1.32647      6.99252         0.001171      0.007645     -0.003402
     10.54973      9.83838      0.09524        -0.006001      0.001474      0.007867
      8.56252      6.19519      6.97084         0.002343     -0.001861     -0.000135
     -1.48035      1.55652      6.78873         0.008341     -0.002623      0.002383
     -3.46908     -2.10470     13.65934        -0.004214     -0.000676     -0.000569
     -3.29517      9.06182      6.79079         0.003353      0.001089     -0.005190
     -5.26949      5.39341     13.65946        -0.000532     -0.002421     -0.001549
      5.84740      1.52688      6.79218         0.001341      0.001759      0.005373
      3.85339     -2.11378     13.67497        -0.001383     -0.000722      0.000802
      4.01727      9.07635      6.77740        -0.005285      0.002105     -0.001009
      2.04940      5.40887     13.65214        -0.004083      0.002506      0.004933
      4.84931     -1.08381      2.04411        -0.000981      0.000692     -0.002487
      2.83855     -4.70996      8.97530        -0.001315     -0.007202      0.000056
      3.04752      6.42740      2.09838         0.001537      0.001149      0.001976
      1.07911      2.79233      8.97994         0.003403     -0.003449     -0.004266
     12.17541     -1.08808      2.09644        -0.004965      0.003815     -0.000644
     10.19703     -4.76189      9.01099        -0.000312      0.006374      0.003951
     10.37497      6.42911      2.10121         0.000542     -0.001042      0.001638
      8.40165      2.76026      9.01592        -0.004517      0.004207      0.001672
     -1.30975      4.97806      4.76945        -0.000699     -0.002176     -0.003166
     -3.30353      1.29444     11.65191         0.001363      0.001077     -0.006568
      0.44362     -2.54219      4.73693        -0.006329      0.001987      0.002552
     -5.09631      8.82476     11.64246        -0.004623      0.002989      0.003196
      6.00880      4.95991      4.78120         0.002454      0.003520     -0.001649
      4.02524      1.30514     11.65306         0.001638     -0.004010     -0.006211
      4.27400     12.49903      4.77246         0.000272     -0.000510      0.003595
      2.22526      8.82294     11.65689        -0.000612      0.002766     -0.000985
      3.79263     -0.23084      4.26296        -0.000791     -0.002177      0.002074
      1.73106     -3.94978     11.22339         0.000783     -0.002122      0.003605
      1.93524      7.26500      4.31489        -0.003512      0.002198     -0.003094
     -0.04235      3.61954     11.19506         0.005357     -0.002228     -0.001137
     11.05424     -0.26881      4.31699         0.001572     -0.004010     -0.000151
      9.05945     -3.91196     11.20793        -0.000530     -0.000256      0.005296
      9.25836      7.26383      4.31832        -0.000246     -0.001108      0.001467
      7.25964      3.60362     11.20762         0.002615      0.002161      0.005184
     -0.18842      4.13561      2.55827         0.001150      0.000449      0.002827
     -2.16804      0.48847      9.43507         0.000637     -0.000365     -0.004004
     -2.04940     11.62743      2.52856         0.008445      0.006035      0.007006
     -3.97778      7.97105      9.43621        -0.002171     -0.003545      0.005728
      7.12481      4.12717      2.56876         0.000849     -0.000207     -0.001400
      5.15346      0.46935      9.44482        -0.002395      0.002383     -0.004868
      5.36133     11.64040      2.55555         0.003153      0.000303     -0.004671
      3.34000      8.01549      9.43214        -0.002181      0.000021      0.004528
      3.67919      3.87844      1.72430        -0.002461      0.000387     -0.001490
      1.67790      0.22818      8.61364        -0.000298     -0.001192     -0.005777
      1.87090     11.39117      1.72890        -0.002125      0.001386      0.001202
     -0.11748      7.77035      8.60074        -0.005919     -0.005554      0.003957
     11.01220      3.87518      1.73321        -0.004059      0.000450      0.001016
      9.08799      0.22886      8.63582        -0.003928      0.000094     -0.000270
      9.20409     11.40009      1.71937        -0.002872      0.005827      0.002443
      7.21408      7.72733      8.62323        -0.000504      0.004943      0.004705
     -0.13547      0.00739      5.15257         0.004705      0.000483     -0.003364
     -2.13455     -3.65657     12.01093         0.003852     -0.000440     -0.003024
     -1.94087      7.52575      5.14791        -0.000810      0.000021      0.001789
     -3.94224      3.84204     12.01043         0.001683      0.002406     -0.005779
      7.23109      0.00229      5.15548        -0.001924      0.000870     -0.001366
      5.18532     -3.66796     12.03481         0.001664      0.003919     -0.002316
      5.37535      7.51155      5.16030         0.003288     -0.003447     -0.001786
      3.39746      3.85891     12.01616         0.002577     -0.000862     -0.001384
      1.30861      4.55014      4.72774        -0.003501     -0.000729     -0.000658
     -0.67911      0.89639     11.60416         0.000421     -0.002508      0.001484
     -0.55966     12.07294      4.68917        -0.007910     -0.001456      0.006683
     -2.48055      8.37154     11.61398         0.002190     -0.001923     -0.002375
      8.63463      4.54691      4.72608        -0.005414     -0.003394      0.000166
      6.64453      0.87727     11.61267        -0.002735     -0.002164     -0.001347
      6.87319     12.04090      4.72400         0.002912     -0.001109      0.005910
      4.84259      8.40083     11.60166         0.002978      0.000569      0.000358
      2.22373     -0.68843      2.13904         0.006787      0.007860      0.002895
      0.21429     -4.34791      9.05938         0.003768      0.001702      0.000594
      0.43000      6.85266      2.14964         0.000262      0.002278      0.003580
     -1.54102      3.21426      9.03068         0.004206     -0.001393      0.001576
      9.55544     -0.67374      2.14694        -0.002147      0.000249     -0.003329
      7.58426     -4.30226      9.02125         0.004759      0.001261      0.002144
      7.75366      6.84630      2.15844        -0.007869     -0.003985     -0.003132
      5.77846      3.18716      9.03088        -0.004889     -0.002009     -0.002590
      1.16796      1.77216      6.57694         0.004080     -0.001137     -0.001160
     -0.82386     -1.89137     13.44885         0.004928     -0.003154      0.003037
     -0.65291      9.31383      6.56958         0.001076     -0.000341      0.002668
     -2.61889      5.59723     13.42648         0.006938      0.004359      0.003967
      8.49564      1.76983      6.60517        -0.000853      0.000783     -0.001630
      6.49901     -1.89622     13.45642        -0.001217     -0.003619      0.001217
      6.66844      9.27639      6.59697        -0.003047      0.002170     -0.003549
      4.69070      5.63658     13.44351         0.001478      0.001911      0.002324
      2.37189      2.11791      0.28404         0.004324     -0.001525      0.001511
      0.41670     -1.55473      7.16678        -0.001420     -0.002706     -0.003240
      0.57438      9.62103      0.29558         0.004062      0.000600      0.002405
     -1.40552      5.98428      7.18021         0.008072     -0.005898      0.000526
      9.70727      2.10294      0.30651        -0.000754     -0.002273      0.003333
      7.80367     -1.52894      7.19182        -0.007741     -0.002759      0.000393
      7.90102      9.62804      0.29736        -0.005478     -0.001691     -0.000796
      5.91650      5.96409      7.18801        -0.007759     -0.001404     -0.004147
      3.84866     -1.55891      5.49016         0.000320     -0.002683     -0.002283
 -----------------------------------------------------------------------------------
    total drift:                                0.019523      0.058225      0.098368


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84829347 eV

  energy  without entropy=    -2156.84829347  energy(sigma->0) =    -2156.84829347

 d Force = 0.2335120E-05[ 0.218E-05, 0.249E-05]  d Energy = 0.4723140E-05-0.239E-05
 d Force =-0.9070969E-01[-0.907E-01,-0.907E-01]  d Ewald  =-0.9070916E-01-0.531E-06


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


    POTLOK:  cpu time      1.5787: real time      1.5851


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0201: real time      0.1066
    FEWALD:  cpu time      0.0107: real time      0.0108
    ORTHCH:  cpu time      0.6753: real time      0.6785
    POTLOK:  cpu time      1.5790: real time      1.5854
    EDDIAG:  cpu time     81.4484: real time     81.8370
    CHARGE:  cpu time      0.2221: real time      0.2231
 writing wavefunctions
     LOOP+:  cpu time   1193.8578: real time   1208.6266


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0547: real time      0.0551
    SETDIJ:  cpu time      1.5194: real time      1.5259
    TRIAL :  cpu time     83.7524: real time     84.1705
    CORREC:  cpu time     83.6326: real time     84.0390
    CHARGE:  cpu time      0.2252: real time      0.2262
    --------------------------------------------
      LOOP:  cpu time    169.1993: real time    170.0326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8272385E-02  (-0.6920154E-02)
 number of electron    1124.9999993 magnetization       3.0000002
 augmentation part      144.4810499 magnetization       2.2103083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.72267547
  -Hartree energ DENC   =    -27406.14708826
  -exchange      EXHF   =      4799.31073159
  -V(xc)+E(xc)   XCENC  =      1949.77165280
  PAW double counting   =    317140.49582516  -316309.95261467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.97974186
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84002054 eV

  energy without entropy =    -2156.84002054  energy(sigma->0) =    -2156.84002054
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0564: real time      0.0567
    SETDIJ:  cpu time      1.5232: real time      1.5289
    TRIAL :  cpu time     93.5929: real time     94.0779
    CORREC:  cpu time     83.8524: real time     84.2664
    CHARGE:  cpu time      0.2220: real time      0.2230
    --------------------------------------------
      LOOP:  cpu time    179.2582: real time    180.1668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6920159E-02  (-0.1235589E-02)
 number of electron    1124.9999993 magnetization       3.0000002
 augmentation part      144.4809743 magnetization       2.2102946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.72267547
  -Hartree energ DENC   =    -27406.54867417
  -exchange      EXHF   =      4799.31411728
  -V(xc)+E(xc)   XCENC  =      1949.77380527
  PAW double counting   =    317145.26206593  -316314.71820573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.59126398
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84694070 eV

  energy without entropy =    -2156.84694070  energy(sigma->0) =    -2156.84694070
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0578
    SETDIJ:  cpu time      1.5226: real time      1.5282
    TRIAL :  cpu time     83.9653: real time     84.3987
    CORREC:  cpu time     83.7460: real time     84.1613
    CHARGE:  cpu time      0.2222: real time      0.2232
    --------------------------------------------
      LOOP:  cpu time    169.5146: real time    170.3823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1235588E-02  (-0.1981315E-03)
 number of electron    1124.9999993 magnetization       3.0000002
 augmentation part      144.4810165 magnetization       2.2102818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.72267547
  -Hartree energ DENC   =    -27406.43041195
  -exchange      EXHF   =      4799.31095905
  -V(xc)+E(xc)   XCENC  =      1949.77167120
  PAW double counting   =    317148.31422121  -316317.76990719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.70592329
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84817629 eV

  energy without entropy =    -2156.84817629  energy(sigma->0) =    -2156.84817629
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0569: real time      0.0573
    SETDIJ:  cpu time      1.5204: real time      1.5272
    TRIAL :  cpu time     83.7508: real time     84.1584
    CORREC:  cpu time     83.8242: real time     84.2278
    CHARGE:  cpu time      0.2215: real time      0.2225
    --------------------------------------------
      LOOP:  cpu time    169.3747: real time    170.2121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1981314E-03  (-0.4097437E-04)
 number of electron    1124.9999993 magnetization       3.0000002
 augmentation part      144.4810737 magnetization       2.2102865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.72267547
  -Hartree energ DENC   =    -27406.41417655
  -exchange      EXHF   =      4799.31293555
  -V(xc)+E(xc)   XCENC  =      1949.77242062
  PAW double counting   =    317149.56716252  -316319.02192141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.72600985
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84837442 eV

  energy without entropy =    -2156.84837442  energy(sigma->0) =    -2156.84837442
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0575
    SETDIJ:  cpu time      1.5188: real time      1.5246
    TRIAL :  cpu time     83.8463: real time     84.2630
    CORREC:  cpu time     83.8080: real time     84.2123
    CHARGE:  cpu time      0.2223: real time      0.2233
    --------------------------------------------
      LOOP:  cpu time    169.4628: real time    170.2934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4097415E-04  (-0.1107612E-04)
 number of electron    1124.9999993 magnetization       3.0000002
 augmentation part      144.4810755 magnetization       2.2102894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.72267547
  -Hartree energ DENC   =    -27406.42801416
  -exchange      EXHF   =      4799.31422731
  -V(xc)+E(xc)   XCENC  =      1949.77299662
  PAW double counting   =    317149.74060270  -316319.19547974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.71396282
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84841540 eV

  energy without entropy =    -2156.84841540  energy(sigma->0) =    -2156.84841540
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0576
    SETDIJ:  cpu time      1.5195: real time      1.5251
    TRIAL :  cpu time     83.7366: real time     84.1535
    CORREC:  cpu time     83.8513: real time     84.2301
    CHARGE:  cpu time      0.2231: real time      0.2240
    --------------------------------------------
      LOOP:  cpu time    169.3888: real time    170.2097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1107610E-04  (-0.3503433E-05)
 number of electron    1124.9999993 magnetization       3.0000002
 augmentation part      144.4810515 magnetization       2.2102882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.72267547
  -Hartree energ DENC   =    -27406.42759555
  -exchange      EXHF   =      4799.31397303
  -V(xc)+E(xc)   XCENC  =      1949.77283068
  PAW double counting   =    317149.34891047  -316318.80390691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.71385288
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84842647 eV

  energy without entropy =    -2156.84842647  energy(sigma->0) =    -2156.84842647
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0564
    SETDIJ:  cpu time      1.5217: real time      1.5274
    TRIAL :  cpu time     83.9759: real time     84.3847
    CORREC:  cpu time     83.7234: real time     84.1373
    CHARGE:  cpu time      0.2206: real time      0.2215
    --------------------------------------------
      LOOP:  cpu time    169.4988: real time    170.3410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3503820E-05  (-0.1432992E-05)
 number of electron    1124.9999993 magnetization       3.0000002
 augmentation part      144.4810515 magnetization       2.2102884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.72267547
  -Hartree energ DENC   =    -27406.42469559
  -exchange      EXHF   =      4799.31379653
  -V(xc)+E(xc)   XCENC  =      1949.77271452
  PAW double counting   =    317148.94855275  -316318.40343391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.71657896
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84842998 eV

  energy without entropy =    -2156.84842998  energy(sigma->0) =    -2156.84842998
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0558
    SETDIJ:  cpu time      1.5198: real time      1.5255
    TRIAL :  cpu time     95.4959: real time     95.9861
    CORREC:  cpu time     83.5811: real time     83.9930
    CHARGE:  cpu time      0.2229: real time      0.2239
    --------------------------------------------
      LOOP:  cpu time    180.8763: real time    181.8080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1432969E-05  (-0.7241857E-06)
 number of electron    1124.9999993 magnetization       3.0000002
 augmentation part      144.4810618 magnetization       2.2102888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.72267547
  -Hartree energ DENC   =    -27406.42276353
  -exchange      EXHF   =      4799.31378169
  -V(xc)+E(xc)   XCENC  =      1949.77270143
  PAW double counting   =    317148.86027043  -316318.31515143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.71848470
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84843141 eV

  energy without entropy =    -2156.84843141  energy(sigma->0) =    -2156.84843141
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0562
    SETDIJ:  cpu time      1.5243: real time      1.5300
    TRIAL :  cpu time     83.8186: real time     84.2210
    CORREC:  cpu time     83.7565: real time     84.1410
    EDDIAG:  cpu time     81.5484: real time     81.9502
    CHARGE:  cpu time      0.2476: real time      0.2487
    --------------------------------------------
      LOOP:  cpu time    250.9524: real time    252.1544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7240633E-06  (-0.4018841E-06)
 number of electron    1124.9999993 magnetization       3.0000002
 augmentation part      144.4810670 magnetization       2.2102897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.72267547
  -Hartree energ DENC   =    -27406.42302093
  -exchange      EXHF   =      4799.31386593
  -V(xc)+E(xc)   XCENC  =      1949.77274063
  PAW double counting   =    317148.91609867  -316318.37102414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.71829032
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84843213 eV

  energy without entropy =    -2156.84843213  energy(sigma->0) =    -2156.84843213
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9742


 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  -6.4484       2  -6.3486       3  -6.4363       4  -6.3644       5  -6.4149
       6  -6.3733       7  -6.3756       8  -6.3876       9  -6.4159      10  -6.3645
      11  -6.3886      12  -6.3648      13  -6.4145      14  -6.1809      15  -6.3963
      16  -6.4151      17 -69.3443      18 -69.4006      19 -69.3969      20 -69.3611
      21 -69.3951      22 -69.4024      23 -69.3808      24 -69.4115      25 -69.3865
      26 -69.4078      27 -69.3723      28 -69.3983      29 -69.3847      30 -69.4163
      31 -69.4214      32 -84.0308      33 -84.0478      34 -84.0256      35 -84.0445
      36 -84.0299      37 -84.0155      38 -84.0185      39 -84.0065      40 -84.0111
      41 -84.0288      42 -84.0255      43 -84.0146      44 -83.8760      45 -84.0177
      46 -84.0330      47 -84.0167      48 -83.9901      49 -83.9717      50 -84.0171
      51 -84.0296      52 -84.0235      53 -83.9566      54 -84.0075      55 -84.0215
      56 -84.0247      57 -84.0280      58 -84.0371      59 -84.0106      60 -84.0049
      61 -83.9993      62 -84.0248      63 -84.0163      64 -83.6897      65 -83.6329
      66 -83.6802      67 -83.6971      68 -83.6853      69 -83.6746      70 -83.6869
      71 -83.6717      72 -83.6855      73 -83.6667      74 -83.7049      75 -83.6880
      76 -83.6856      77 -83.6597      78 -83.6773      79 -83.6787      80 -64.7123
      81 -64.7582      82 -64.7568      83 -64.7530      84 -64.6470      85 -64.7608
      86 -64.7688      87 -64.7465      88 -64.7631      89 -64.7613      90 -64.7666
      91 -64.7486      92 -64.7597      93 -64.7526      94 -64.7589      95 -64.7421
      96 -65.5753      97 -65.5361      98 -65.5698      99 -65.5820     100 -65.5695
     101 -65.5660     102 -65.5655     103 -65.5714     104 -65.5772     105 -65.5624
     106 -65.6201     107 -65.5685     108 -65.5698     109 -65.5440     110 -65.5753
     111 -65.5768     112 -64.6385     113 -64.7026     114 -64.6451     115 -64.6429
     116 -64.6567     117 -64.6235     118 -64.6324     119 -64.6533     120 -64.6522
     121 -64.6539     122 -64.6522     123 -64.6541     124 -64.6370     125 -64.6258
     126 -64.6509     127 -64.6442     128 -65.4821     129 -65.4363     130 -65.4521
     131 -65.4633     132 -65.4447     133 -65.4343     134 -65.4519     135 -65.4379
     136 -65.4471     137 -65.4399     138 -65.4791     139 -65.4559     140 -65.4587
     141 -65.4345     142 -65.4208     143 -65.4385     144 -64.7026     145 -64.3768
     146 -64.4248     147 -64.4298     148 -64.4277     149 -64.4083     150 -64.4236
     151 -64.4134     152 -64.4267     153 -64.4105     154 -64.4665     155 -64.4238
     156 -64.4240     157 -64.3987     158 -64.4360     159 -64.4184     160 -65.4546
     161 -65.4711     162 -65.4449     163 -65.4324     164 -65.4409     165 -65.4348
     166 -65.4284     167 -65.4379     168 -65.4619     169 -65.4393     170 -65.4403
     171 -65.4299     172 -65.4058     173 -65.4177     174 -65.4454     175 -65.4354
     176 -64.3979     177 -64.3850     178 -64.6881     179 -64.4032     180 -64.3984
     181 -64.3802     182 -64.4038     183 -64.3924     184 -64.4582     185 -64.3742
     186 -64.3961     187 -64.3941     188 -64.3994     189 -64.3866     190 -64.3928
     191 -64.3875     192 -65.5388     193 -65.5345     194 -65.5229     195 -65.5265
     196 -65.5251     197 -65.5114     198 -65.5255     199 -65.5180     200 -65.5314
     201 -65.5682     202 -65.5266     203 -65.5192     204 -65.5228     205 -65.4504
     206 -65.5156     207 -65.5315     208 -41.6559



 E-fermi :  -0.8664     XC(G=0):  -6.7118     alpha+bet : -9.1957

 Fermi energy:        -1.5392408224

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7911      1.00000
      2     -23.7656      1.00000
      3     -23.7543      1.00000
      4     -23.7506      1.00000
      5     -23.6394      1.00000
      6     -23.6288      1.00000
      7     -23.6146      1.00000
      8     -23.6130      1.00000
      9     -23.3746      1.00000
     10     -23.3439      1.00000
     11     -23.3377      1.00000
     12     -23.3182      1.00000
     13     -23.3058      1.00000
     14     -23.2872      1.00000
     15     -23.2721      1.00000
     16     -23.2535      1.00000
     17     -23.0722      1.00000
     18     -23.0465      1.00000
     19     -23.0343      1.00000
     20     -23.0214      1.00000
     21     -23.0193      1.00000
     22     -23.0129      1.00000
     23     -23.0001      1.00000
     24     -22.9962      1.00000
     25     -22.9929      1.00000
     26     -22.9808      1.00000
     27     -22.9615      1.00000
     28     -22.9586      1.00000
     29     -22.6280      1.00000
     30     -22.5930      1.00000
     31     -22.5775      1.00000
     32     -22.5550      1.00000
     33     -22.4584      1.00000
     34     -22.3887      1.00000
     35     -22.3732      1.00000
     36     -22.3580      1.00000
     37     -22.3518      1.00000
     38     -22.3305      1.00000
     39     -22.3175      1.00000
     40     -22.3117      1.00000
     41     -22.2998      1.00000
     42     -22.2995      1.00000
     43     -22.2793      1.00000
     44     -22.2690      1.00000
     45     -21.8537      1.00000
     46     -21.8520      1.00000
     47     -21.8319      1.00000
     48     -21.8283      1.00000
     49     -21.8256      1.00000
     50     -21.8254      1.00000
     51     -21.8234      1.00000
     52     -21.8186      1.00000
     53     -21.8156      1.00000
     54     -21.8133      1.00000
     55     -21.8110      1.00000
     56     -21.8105      1.00000
     57     -21.8026      1.00000
     58     -21.8022      1.00000
     59     -21.8005      1.00000
     60     -21.7977      1.00000
     61     -21.7963      1.00000
     62     -21.7930      1.00000
     63     -21.7832      1.00000
     64     -21.7795      1.00000
     65     -21.7400      1.00000
     66     -21.5483      1.00000
     67     -21.5058      1.00000
     68     -21.4908      1.00000
     69     -21.4878      1.00000
     70     -21.4689      1.00000
     71     -21.4154      1.00000
     72     -21.4049      1.00000
     73     -21.3929      1.00000
     74     -21.3736      1.00000
     75     -21.3725      1.00000
     76     -21.3614      1.00000
     77     -21.3573      1.00000
     78     -21.3546      1.00000
     79     -21.3490      1.00000
     80     -21.2655      1.00000
     81     -21.2347      1.00000
     82     -21.1779      1.00000
     83     -21.1396      1.00000
     84     -21.1216      1.00000
     85     -21.1014      1.00000
     86     -21.0969      1.00000
     87     -21.0807      1.00000
     88     -21.0620      1.00000
     89     -21.0602      1.00000
     90     -21.0450      1.00000
     91     -21.0365      1.00000
     92     -21.0187      1.00000
     93     -21.0056      1.00000
     94     -20.9972      1.00000
     95     -20.9910      1.00000
     96     -20.9877      1.00000
     97     -20.9836      1.00000
     98     -20.9768      1.00000
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    693      10.6832      0.00000
    694      10.6861      0.00000
    695      10.6941      0.00000
    696      10.7369      0.00000
    697      10.7536      0.00000
    698      10.7730      0.00000
    699      10.8544      0.00000
    700      10.8787      0.00000
    701      10.8938      0.00000
    702      10.8947      0.00000
    703      10.9092      0.00000
    704      10.9411      0.00000
    705      10.9569      0.00000
    706      10.9653      0.00000
    707      10.9748      0.00000
    708      11.0017      0.00000
    709      11.0167      0.00000
    710      11.0442      0.00000
    711      11.0883      0.00000
    712      11.1099      0.00000
    713      11.1256      0.00000
    714      11.1310      0.00000
    715      11.1454      0.00000
    716      11.1580      0.00000
    717      11.1969      0.00000
    718      11.2190      0.00000
    719      11.2286      0.00000
    720      11.2352      0.00000
    721      11.2528      0.00000
    722      11.2844      0.00000
    723      11.3262      0.00000
    724      11.3423      0.00000
    725      11.3757      0.00000
    726      11.3895      0.00000
    727      11.4008      0.00000
    728      11.4040      0.00000
    729      11.4094      0.00000
    730      11.4370      0.00000
    731      11.4752      0.00000
    732      11.4854      0.00000
    733      11.4956      0.00000
    734      11.4973      0.00000
    735      11.5343      0.00000
    736      11.5572      0.00000
    737      11.5723      0.00000
    738      11.5799      0.00000
    739      11.5976      0.00000
    740      11.6096      0.00000
    741      11.6218      0.00000
    742      11.6375      0.00000
    743      11.6567      0.00000
    744      11.6669      0.00000
    745      11.6816      0.00000
    746      11.6923      0.00000
    747      11.6942      0.00000
    748      11.7008      0.00000
    749      11.7218      0.00000
    750      11.7363      0.00000
    751      11.7422      0.00000
    752      11.7516      0.00000
    753      11.7909      0.00000
    754      11.8084      0.00000
    755      11.8176      0.00000
    756      11.8279      0.00000
    757      11.8440      0.00000
    758      11.8476      0.00000
    759      11.8785      0.00000
    760      11.8851      0.00000
    761      11.9081      0.00000
    762      11.9231      0.00000
    763      11.9295      0.00000
    764      11.9398      0.00000
    765      11.9461      0.00000
    766      11.9745      0.00000
    767      11.9948      0.00000
    768      12.0068      0.00000
 Fermi energy:        -0.8663887577

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7903      1.00000
      2     -23.7646      1.00000
      3     -23.7529      1.00000
      4     -23.7502      1.00000
      5     -23.6393      1.00000
      6     -23.6275      1.00000
      7     -23.6140      1.00000
      8     -23.6116      1.00000
      9     -23.3731      1.00000
     10     -23.3429      1.00000
     11     -23.3364      1.00000
     12     -23.3176      1.00000
     13     -23.3044      1.00000
     14     -23.2858      1.00000
     15     -23.2710      1.00000
     16     -23.2527      1.00000
     17     -23.0703      1.00000
     18     -23.0459      1.00000
     19     -23.0321      1.00000
     20     -23.0211      1.00000
     21     -23.0187      1.00000
     22     -23.0127      1.00000
     23     -22.9991      1.00000
     24     -22.9952      1.00000
     25     -22.9925      1.00000
     26     -22.9788      1.00000
     27     -22.9609      1.00000
     28     -22.9560      1.00000
     29     -22.6260      1.00000
     30     -22.5920      1.00000
     31     -22.5753      1.00000
     32     -22.5545      1.00000
     33     -22.4569      1.00000
     34     -22.3877      1.00000
     35     -22.3717      1.00000
     36     -22.3576      1.00000
     37     -22.3500      1.00000
     38     -22.3294      1.00000
     39     -22.3161      1.00000
     40     -22.3103      1.00000
     41     -22.2988      1.00000
     42     -22.2987      1.00000
     43     -22.2778      1.00000
     44     -22.2677      1.00000
     45     -21.8540      1.00000
     46     -21.8515      1.00000
     47     -21.8331      1.00000
     48     -21.8282      1.00000
     49     -21.8256      1.00000
     50     -21.8247      1.00000
     51     -21.8232      1.00000
     52     -21.8186      1.00000
     53     -21.8155      1.00000
     54     -21.8132      1.00000
     55     -21.8110      1.00000
     56     -21.8104      1.00000
     57     -21.8026      1.00000
     58     -21.8019      1.00000
     59     -21.8003      1.00000
     60     -21.7976      1.00000
     61     -21.7960      1.00000
     62     -21.7920      1.00000
     63     -21.7819      1.00000
     64     -21.7793      1.00000
     65     -21.7372      1.00000
     66     -21.5464      1.00000
     67     -21.5049      1.00000
     68     -21.4895      1.00000
     69     -21.4857      1.00000
     70     -21.4675      1.00000
     71     -21.4147      1.00000
     72     -21.4043      1.00000
     73     -21.3922      1.00000
     74     -21.3734      1.00000
     75     -21.3720      1.00000
     76     -21.3613      1.00000
     77     -21.3572      1.00000
     78     -21.3542      1.00000
     79     -21.3489      1.00000
     80     -21.2593      1.00000
     81     -21.2208      1.00000
     82     -21.1531      1.00000
     83     -21.1357      1.00000
     84     -21.1190      1.00000
     85     -21.0939      1.00000
     86     -21.0825      1.00000
     87     -21.0713      1.00000
     88     -21.0552      1.00000
     89     -21.0517      1.00000
     90     -21.0375      1.00000
     91     -21.0162      1.00000
     92     -21.0078      1.00000
     93     -21.0014      1.00000
     94     -20.9944      1.00000
     95     -20.9857      1.00000
     96     -20.9833      1.00000
     97     -20.9808      1.00000
     98     -20.9671      1.00000
     99     -20.9605      1.00000
    100     -20.9513      1.00000
    101     -20.9494      1.00000
    102     -20.9418      1.00000
    103     -20.9381      1.00000
    104     -20.9318      1.00000
    105     -20.9294      1.00000
    106     -20.9231      1.00000
    107     -20.9136      1.00000
    108     -20.8984      1.00000
    109     -20.8901      1.00000
    110     -20.8861      1.00000
    111     -20.8824      1.00000
    112     -20.7489      1.00000
    113     -20.7409      1.00000
    114     -20.7351      1.00000
    115     -20.7278      1.00000
    116     -20.7214      1.00000
    117     -20.7192      1.00000
    118     -20.7171      1.00000
    119     -20.7121      1.00000
    120     -20.6803      1.00000
    121     -20.5760      1.00000
    122     -20.5565      1.00000
    123     -20.5522      1.00000
    124     -20.5510      1.00000
    125     -20.5489      1.00000
    126     -20.5457      1.00000
    127     -20.5420      1.00000
    128     -20.5379      1.00000
    129     -13.7357      1.00000
    130     -13.7190      1.00000
    131     -13.7124      1.00000
    132     -13.7076      1.00000
    133     -13.7040      1.00000
    134     -13.7030      1.00000
    135     -13.6980      1.00000
    136     -13.6977      1.00000
    137     -13.6868      1.00000
    138     -13.6847      1.00000
    139     -13.6803      1.00000
    140     -13.6801      1.00000
    141     -13.6785      1.00000
    142     -13.6784      1.00000
    143     -13.6765      1.00000
    144     -13.6677      1.00000
    145     -13.6667      1.00000
    146     -13.6639      1.00000
    147     -13.6632      1.00000
    148     -13.6608      1.00000
    149     -13.6585      1.00000
    150     -13.6573      1.00000
    151     -13.6553      1.00000
    152     -13.6524      1.00000
    153     -13.6515      1.00000
    154     -13.6457      1.00000
    155     -13.6398      1.00000
    156     -13.6383      1.00000
    157     -13.6361      1.00000
    158     -13.6335      1.00000
    159     -13.6330      1.00000
    160     -13.6321      1.00000
    161     -13.6306      1.00000
    162     -13.6290      1.00000
    163     -13.6279      1.00000
    164     -13.6174      1.00000
    165     -13.6143      1.00000
    166     -13.6074      1.00000
    167     -13.6044      1.00000
    168     -13.5942      1.00000
    169     -13.5900      1.00000
    170     -13.5869      1.00000
    171     -13.5825      1.00000
    172     -13.5802      1.00000
    173     -13.5709      1.00000
    174     -13.4816      1.00000
    175     -13.4585      1.00000
    176     -13.4116      1.00000
    177     -11.7969      1.00000
    178     -11.6817      1.00000
    179     -11.6140      1.00000
    180     -11.5768      1.00000
    181     -11.1962      1.00000
    182     -11.1911      1.00000
    183     -11.0680      1.00000
    184     -11.0635      1.00000
    185     -11.0202      1.00000
    186     -10.9426      1.00000
    187     -10.9359      1.00000
    188     -10.8963      1.00000
    189     -10.8906      1.00000
    190     -10.8288      1.00000
    191     -10.7913      1.00000
    192     -10.7308      1.00000
    193     -10.3896      1.00000
    194     -10.3591      1.00000
    195     -10.3128      1.00000
    196     -10.2942      1.00000
    197     -10.2607      1.00000
    198     -10.2225      1.00000
    199     -10.1785      1.00000
    200     -10.1467      1.00000
    201     -10.0645      1.00000
    202     -10.0427      1.00000
    203     -10.0134      1.00000
    204     -10.0088      1.00000
    205      -9.4608      1.00000
    206      -9.2730      1.00000
    207      -9.1460      1.00000
    208      -9.1376      1.00000
    209      -9.1187      1.00000
    210      -9.0903      1.00000
    211      -9.0823      1.00000
    212      -9.0792      1.00000
    213      -9.0694      1.00000
    214      -9.0199      1.00000
    215      -9.0041      1.00000
    216      -8.8888      1.00000
    217      -8.8498      1.00000
    218      -8.7041      1.00000
    219      -8.6533      1.00000
    220      -8.6249      1.00000
    221      -8.4812      1.00000
    222      -8.4071      1.00000
    223      -8.3065      1.00000
    224      -8.2603      1.00000
    225      -8.2323      1.00000
    226      -8.2215      1.00000
    227      -8.2145      1.00000
    228      -8.2017      1.00000
    229      -8.1934      1.00000
    230      -8.1826      1.00000
    231      -8.1793      1.00000
    232      -8.1520      1.00000
    233      -8.1044      1.00000
    234      -8.0921      1.00000
    235      -8.0815      1.00000
    236      -8.0686      1.00000
    237      -8.0409      1.00000
    238      -8.0170      1.00000
    239      -7.9986      1.00000
    240      -7.9645      1.00000
    241      -7.9545      1.00000
    242      -7.9510      1.00000
    243      -7.8937      1.00000
    244      -7.8395      1.00000
    245      -7.8344      1.00000
    246      -7.7959      1.00000
    247      -7.7865      1.00000
    248      -7.7710      1.00000
    249      -7.7580      1.00000
    250      -7.6981      1.00000
    251      -7.6838      1.00000
    252      -7.6649      1.00000
    253      -7.6555      1.00000
    254      -7.6363      1.00000
    255      -7.5951      1.00000
    256      -7.2099      1.00000
    257      -7.0404      1.00000
    258      -7.0326      1.00000
    259      -7.0223      1.00000
    260      -7.0120      1.00000
    261      -7.0016      1.00000
    262      -6.9916      1.00000
    263      -6.9870      1.00000
    264      -6.9725      1.00000
    265      -6.9701      1.00000
    266      -6.9509      1.00000
    267      -6.9291      1.00000
    268      -6.8821      1.00000
    269      -6.8582      1.00000
    270      -6.8376      1.00000
    271      -6.8251      1.00000
    272      -6.8216      1.00000
    273      -6.8124      1.00000
    274      -6.8024      1.00000
    275      -6.7693      1.00000
    276      -6.7368      1.00000
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    278      -6.6729      1.00000
    279      -6.6589      1.00000
    280      -6.6523      1.00000
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    292      -6.4633      1.00000
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    295      -6.4101      1.00000
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    300      -6.3286      1.00000
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    311      -5.9670      1.00000
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    315      -5.6819      1.00000
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    318      -5.6104      1.00000
    319      -5.6055      1.00000
    320      -5.5898      1.00000
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    507      -2.9063      1.00000
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    509      -2.8949      1.00000
    510      -2.8821      1.00000
    511      -2.8595      1.00000
    512      -2.8269      1.00000
    513      -2.7883      1.00000
    514      -2.7769      1.00000
    515      -2.7733      1.00000
    516      -2.7603      1.00000
    517      -2.7434      1.00000
    518      -2.7346      1.00000
    519      -2.7275      1.00000
    520      -2.7163      1.00000
    521      -2.7040      1.00000
    522      -2.6906      1.00000
    523      -2.6783      1.00000
    524      -2.6682      1.00000
    525      -2.6608      1.00000
    526      -2.6530      1.00000
    527      -2.6399      1.00000
    528      -2.6320      1.00000
    529      -2.6286      1.00000
    530      -2.6158      1.00000
    531      -2.5970      1.00000
    532      -2.5812      1.00000
    533      -2.5667      1.00000
    534      -2.5586      1.00000
    535      -2.5348      1.00000
    536      -2.5189      1.00000
    537      -2.4673      1.00000
    538      -2.4457      1.00000
    539      -2.4194      1.00000
    540      -2.4042      1.00000
    541      -2.3564      1.00000
    542      -2.3431      1.00000
    543      -2.3153      1.00000
    544      -2.2995      1.00000
    545      -2.2711      1.00000
    546      -2.2198      1.00000
    547      -2.1926      1.00000
    548      -2.1771      1.00000
    549      -2.1577      1.00000
    550      -2.1209      1.00000
    551      -2.1186      1.00000
    552      -2.1116      1.00000
    553      -2.1086      1.00000
    554      -2.0993      1.00000
    555      -2.0910      1.00000
    556      -2.0640      1.00000
    557      -2.0541      1.00000
    558      -2.0226      1.00000
    559      -2.0103      1.00000
    560      -1.9851      1.00000
    561      -1.1149      1.00000
    562       4.4187      0.00000
    563       4.9354      0.00000
    564       5.0288      0.00000
    565       5.2447      0.00000
    566       5.5105      0.00000
    567       6.7371      0.00000
    568       6.7819      0.00000
    569       6.7877      0.00000
    570       6.8196      0.00000
    571       6.8392      0.00000
    572       6.9329      0.00000
    573       7.0167      0.00000
    574       7.0276      0.00000
    575       7.1015      0.00000
    576       7.1403      0.00000
    577       7.1720      0.00000
    578       7.2314      0.00000
    579       7.5216      0.00000
    580       7.8751      0.00000
    581       8.0089      0.00000
    582       8.0260      0.00000
    583       8.0427      0.00000
    584       8.0497      0.00000
    585       8.0707      0.00000
    586       8.1112      0.00000
    587       8.1744      0.00000
    588       8.2053      0.00000
    589       8.2542      0.00000
    590       8.2722      0.00000
    591       8.3123      0.00000
    592       8.4031      0.00000
    593       8.4700      0.00000
    594       8.4748      0.00000
    595       8.5157      0.00000
    596       8.5940      0.00000
    597       8.6870      0.00000
    598       8.7061      0.00000
    599       8.7253      0.00000
    600       8.7668      0.00000
    601       8.7759      0.00000
    602       8.8039      0.00000
    603       8.8625      0.00000
    604       8.8734      0.00000
    605       8.8926      0.00000
    606       8.9090      0.00000
    607       8.9107      0.00000
    608       8.9248      0.00000
    609       8.9571      0.00000
    610       8.9818      0.00000
    611       9.0187      0.00000
    612       9.0296      0.00000
    613       9.0328      0.00000
    614       9.0521      0.00000
    615       9.0690      0.00000
    616       9.0768      0.00000
    617       9.1019      0.00000
    618       9.1291      0.00000
    619       9.1521      0.00000
    620       9.1554      0.00000
    621       9.2270      0.00000
    622       9.2367      0.00000
    623       9.2464      0.00000
    624       9.2700      0.00000
    625       9.2835      0.00000
    626       9.3298      0.00000
    627       9.3519      0.00000
    628       9.3669      0.00000
    629       9.3739      0.00000
    630       9.3981      0.00000
    631       9.4095      0.00000
    632       9.4279      0.00000
    633       9.4328      0.00000
    634       9.4530      0.00000
    635       9.4773      0.00000
    636       9.5026      0.00000
    637       9.5299      0.00000
    638       9.5325      0.00000
    639       9.5635      0.00000
    640       9.5801      0.00000
    641       9.6047      0.00000
    642       9.6075      0.00000
    643       9.6304      0.00000
    644       9.6435      0.00000
    645       9.6716      0.00000
    646       9.7610      0.00000
    647       9.7850      0.00000
    648       9.7922      0.00000
    649       9.8320      0.00000
    650       9.8582      0.00000
    651       9.8758      0.00000
    652       9.9030      0.00000
    653       9.9087      0.00000
    654       9.9183      0.00000
    655       9.9644      0.00000
    656       9.9875      0.00000
    657       9.9982      0.00000
    658      10.0088      0.00000
    659      10.0386      0.00000
    660      10.0552      0.00000
    661      10.0617      0.00000
    662      10.0744      0.00000
    663      10.0900      0.00000
    664      10.1114      0.00000
    665      10.1307      0.00000
    666      10.1572      0.00000
    667      10.1648      0.00000
    668      10.1859      0.00000
    669      10.1948      0.00000
    670      10.2231      0.00000
    671      10.2271      0.00000
    672      10.2458      0.00000
    673      10.2642      0.00000
    674      10.2709      0.00000
    675      10.2881      0.00000
    676      10.3289      0.00000
    677      10.3511      0.00000
    678      10.3637      0.00000
    679      10.3905      0.00000
    680      10.3994      0.00000
    681      10.4399      0.00000
    682      10.4534      0.00000
    683      10.4633      0.00000
    684      10.5100      0.00000
    685      10.5268      0.00000
    686      10.5713      0.00000
    687      10.5782      0.00000
    688      10.5847      0.00000
    689      10.6316      0.00000
    690      10.6388      0.00000
    691      10.6581      0.00000
    692      10.6664      0.00000
    693      10.6881      0.00000
    694      10.6938      0.00000
    695      10.7013      0.00000
    696      10.7461      0.00000
    697      10.7597      0.00000
    698      10.7807      0.00000
    699      10.8592      0.00000
    700      10.8823      0.00000
    701      10.8982      0.00000
    702      10.9000      0.00000
    703      10.9159      0.00000
    704      10.9459      0.00000
    705      10.9608      0.00000
    706      10.9679      0.00000
    707      10.9778      0.00000
    708      11.0049      0.00000
    709      11.0307      0.00000
    710      11.0474      0.00000
    711      11.0902      0.00000
    712      11.1131      0.00000
    713      11.1314      0.00000
    714      11.1359      0.00000
    715      11.1486      0.00000
    716      11.1667      0.00000
    717      11.2013      0.00000
    718      11.2230      0.00000
    719      11.2328      0.00000
    720      11.2394      0.00000
    721      11.2572      0.00000
    722      11.2855      0.00000
    723      11.3303      0.00000
    724      11.3506      0.00000
    725      11.3765      0.00000
    726      11.3936      0.00000
    727      11.4040      0.00000
    728      11.4113      0.00000
    729      11.4150      0.00000
    730      11.4494      0.00000
    731      11.4763      0.00000
    732      11.4872      0.00000
    733      11.4979      0.00000
    734      11.5018      0.00000
    735      11.5359      0.00000
    736      11.5618      0.00000
    737      11.5781      0.00000
    738      11.5830      0.00000
    739      11.6021      0.00000
    740      11.6135      0.00000
    741      11.6248      0.00000
    742      11.6406      0.00000
    743      11.6605      0.00000
    744      11.6700      0.00000
    745      11.6860      0.00000
    746      11.6945      0.00000
    747      11.6967      0.00000
    748      11.7036      0.00000
    749      11.7308      0.00000
    750      11.7397      0.00000
    751      11.7443      0.00000
    752      11.7575      0.00000
    753      11.7929      0.00000
    754      11.8112      0.00000
    755      11.8222      0.00000
    756      11.8297      0.00000
    757      11.8476      0.00000
    758      11.8580      0.00000
    759      11.8811      0.00000
    760      11.8868      0.00000
    761      11.9104      0.00000
    762      11.9254      0.00000
    763      11.9307      0.00000
    764      11.9444      0.00000
    765      11.9491      0.00000
    766      11.9794      0.00000
    767      11.9955      0.00000
    768      12.0147      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
-14.252  -0.001  -0.016 -13.505  -0.001  -0.015   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.275  -0.015  -0.003 -13.527   0.001   0.001
-13.505  -0.001  -0.015 -12.794  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.527  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.252  -0.001  -0.016 -13.505  -0.001  -0.015   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.275  -0.015  -0.003 -13.527   0.001   0.001
-13.505  -0.001  -0.015 -12.794  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.527  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.880   0.052  -0.152  -0.834  -0.054   0.137   0.019   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.052   2.756  -0.025  -0.054  -0.726   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.152  -0.025   2.624   0.137   0.021  -0.600   0.023   0.004  -0.008  -0.005  -0.010  -0.027   0.009
 -0.834  -0.054   0.137   0.791   0.057  -0.121  -0.028   0.001  -0.007  -0.002  -0.015   0.004   0.006
 -0.054  -0.726   0.021   0.057   0.701  -0.016   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.137   0.021  -0.600  -0.121  -0.016   0.581  -0.035   0.001   0.008   0.004   0.008   0.023  -0.006
  0.019  -0.052   0.023  -0.028   0.077  -0.035   0.183  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.008  -0.007   0.005   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.006   0.010  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.012
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.010
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.022
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.409   0.476   0.000   0.884
   19        0.408   0.476   0.000   0.884
   20        0.410   0.479   0.000   0.889
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.477   0.000   0.886
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.477   0.000   0.887
   27        0.410   0.478   0.000   0.888
   28        0.408   0.475   0.000   0.884
   29        0.409   0.476   0.000   0.885
   30        0.408   0.475   0.000   0.883
   31        0.407   0.473   0.000   0.880
   32        0.670   1.045   0.000   1.714
   33        0.669   1.043   0.000   1.711
   34        0.670   1.046   0.000   1.717
   35        0.668   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.714
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.720
   41        0.669   1.044   0.000   1.713
   42        0.669   1.044   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.671   1.044   0.000   1.714
   53        0.673   1.052   0.000   1.725
   54        0.671   1.045   0.000   1.715
   55        0.671   1.045   0.000   1.715
   56        0.671   1.046   0.000   1.717
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.671   1.045   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.715
   64        0.675   1.050   0.000   1.725
   65        0.673   1.047   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.044   0.000   1.716
   72        0.672   1.043   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.715
   77        0.672   1.043   0.000   1.716
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.707   0.000   5.259
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.700   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.252
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.292
   97        1.553   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.286
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.736   0.000   5.287
  108        1.551   3.735   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.204
  114        1.552   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.257
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.259
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.705   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.754   0.000   5.304
  131        1.550   3.752   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.635   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.244
  153        1.553   3.691   0.000   5.244
  154        1.554   3.692   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.693   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.733   0.000   5.288
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.288
  165        1.555   3.734   0.000   5.289
  166        1.555   3.734   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.253
  177        1.554   3.699   0.000   5.253
  178        1.557   3.640   0.000   5.198
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.700   0.000   5.253
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.253
  184        1.554   3.699   0.000   5.253
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.554   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.741   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.553   3.743   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.690   5.980   7.124
--------------------------------------------------
tot        237.901 629.239   6.423 873.562



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000   0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.063
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.197   2.644   2.880

    FORLOC:  cpu time      0.0166: real time      0.0166
    FORHF :  cpu time    153.2562: real time    153.9802
    FORNL :  cpu time      0.6576: real time      0.6605
    STRESS:  cpu time      2.0623: real time      2.0714
    FORCOR:  cpu time      0.0306: real time      0.0308
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14293.89142-13303.39053-14468.10264   379.72031  -310.66380   959.78740
  Hartree  8857.60997  9797.33521  8751.47834   245.34513  -204.57242   753.14202
  E(xc)   -3237.63866 -3234.04728 -3237.08273    -1.08649     0.18982     0.07593
  Local  -10624.47152-12529.50283-10329.25614  -627.21293   516.91256 -1709.78312
  n-local  -222.10800  -279.14247  -247.58198    13.73598    -0.62314    -1.52220
  augment   747.40794   752.23024   751.03684    -2.14090     0.32894    -0.55454
  Kinetic 19503.64096 19513.76748 19523.70277    -1.49182    13.84774    -1.45335
  Fock    -3108.65417 -3103.05611 -3108.40110    -1.15531    -1.16752     0.33263
  -------------------------------------------------------------------------------------
  Total     -78.19844   -85.89982   -64.30017     5.71399    14.25217     0.02477
  in kB     -41.33888   -45.41014   -33.99169     3.02065     7.53428     0.01309
  external pressure =      -40.25 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
 -----------------------------------------------------------------------------------------------
   0.454E+01 -.228E+02 0.348E+02   -.480E+01 0.226E+02 -.343E+02   0.206E+00 0.166E+00 -.403E+00
   -.111E+01 -.139E+02 0.244E+02   0.805E+00 0.135E+02 -.239E+02   0.242E+00 0.323E+00 -.340E+00
   -.602E+01 0.128E+02 0.433E+02   0.588E+01 -.132E+02 -.426E+02   0.104E+00 0.311E+00 -.515E+00
   0.112E+01 -.119E+02 0.365E+02   -.139E+01 0.115E+02 -.359E+02   0.210E+00 0.308E+00 -.454E+00
   0.113E+01 -.122E+02 0.364E+02   -.140E+01 0.119E+02 -.359E+02   0.211E+00 0.248E+00 -.437E+00
   0.363E+01 -.726E+01 0.299E+02   -.391E+01 0.694E+01 -.294E+02   0.212E+00 0.243E+00 -.435E+00
   0.554E+01 -.533E+01 0.352E+02   -.586E+01 0.500E+01 -.347E+02   0.248E+00 0.264E+00 -.438E+00
   0.297E+01 -.928E+01 0.341E+02   -.328E+01 0.897E+01 -.336E+02   0.243E+00 0.251E+00 -.436E+00
   0.902E+00 0.591E+01 -.339E+02   -.678E+00 -.555E+01 0.333E+02   -.177E+00 -.288E+00 0.483E+00
   0.257E+00 0.103E+02 -.346E+02   -.391E-01 -.100E+02 0.340E+02   -.168E+00 -.243E+00 0.439E+00
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   -.365E+01 0.673E+02 0.777E+02   0.312E+01 -.808E+02 -.967E+02   0.424E+00 0.110E+02 0.154E+02
   0.249E+00 0.777E+02 0.914E+02   -.764E+00 -.911E+02 -.110E+03   0.416E+00 0.109E+02 0.154E+02
   0.111E+01 0.753E+02 0.890E+02   -.175E+01 -.885E+02 -.108E+03   0.517E+00 0.107E+02 0.156E+02
   0.903E+01 0.736E+01 -.154E+03   -.138E+02 -.818E+01 0.178E+03   0.386E+01 0.664E+00 -.199E+02
   0.181E+02 -.200E+01 -.156E+03   -.232E+02 0.181E+01 0.180E+03   0.417E+01 0.146E+00 -.188E+02
   0.636E+01 0.155E+02 -.150E+03   -.116E+02 -.162E+02 0.175E+03   0.422E+01 0.563E+00 -.202E+02
   0.880E+01 0.143E+02 -.153E+03   -.138E+02 -.150E+02 0.177E+03   0.407E+01 0.526E+00 -.194E+02
   0.944E+01 0.983E+01 -.153E+03   -.141E+02 -.106E+02 0.178E+03   0.379E+01 0.598E+00 -.198E+02
   0.691E+01 0.818E+01 -.154E+03   -.110E+02 -.895E+01 0.178E+03   0.329E+01 0.628E+00 -.198E+02
   0.129E+02 0.116E+02 -.150E+03   -.177E+02 -.122E+02 0.174E+03   0.386E+01 0.536E+00 -.197E+02
   0.125E+02 0.126E+02 -.152E+03   -.175E+02 -.134E+02 0.176E+03   0.406E+01 0.683E+00 -.199E+02
   -.484E+00 -.189E+02 0.154E+03   0.546E+01 0.197E+02 -.179E+03   -.404E+01 -.667E+00 0.197E+02
   -.709E+01 -.105E+02 0.149E+03   0.117E+02 0.114E+02 -.174E+03   -.378E+01 -.735E+00 0.198E+02
   -.114E+02 -.531E+01 0.154E+03   0.165E+02 0.606E+01 -.178E+03   -.418E+01 -.604E+00 0.197E+02
   -.915E+01 -.974E+01 0.155E+03   0.137E+02 0.104E+02 -.180E+03   -.366E+01 -.528E+00 0.200E+02
   -.271E+02 -.205E+02 0.159E+03   0.319E+02 0.212E+02 -.184E+03   -.394E+01 -.577E+00 0.201E+02
   -.898E+01 -.968E+01 0.150E+03   0.135E+02 0.105E+02 -.175E+03   -.366E+01 -.651E+00 0.198E+02
   -.101E+02 -.882E+01 0.153E+03   0.149E+02 0.963E+01 -.178E+03   -.395E+01 -.653E+00 0.196E+02
   -.112E+02 -.103E+02 0.153E+03   0.162E+02 0.110E+02 -.177E+03   -.406E+01 -.528E+00 0.198E+02
   -.111E+03 0.431E+02 -.389E+01   0.131E+03 -.495E+02 0.728E+01   -.163E+02 0.528E+01 -.274E+01
   -.112E+03 0.423E+02 -.725E+01   0.132E+03 -.486E+02 0.107E+02   -.162E+02 0.514E+01 -.277E+01
   -.658E+02 0.126E+03 0.479E+02   0.867E+02 -.131E+03 -.445E+02   -.170E+02 0.439E+01 -.278E+01
   -.114E+03 0.467E+02 -.442E+01   0.134E+03 -.534E+02 0.791E+01   -.162E+02 0.547E+01 -.282E+01
   -.113E+03 0.437E+02 -.202E+01   0.134E+03 -.500E+02 0.514E+01   -.163E+02 0.515E+01 -.252E+01
   -.112E+03 0.453E+02 -.680E+01   0.132E+03 -.518E+02 0.102E+02   -.163E+02 0.531E+01 -.277E+01
   -.114E+03 0.483E+02 -.218E+01   0.134E+03 -.550E+02 0.552E+01   -.166E+02 0.543E+01 -.270E+01
   -.110E+03 0.450E+02 -.456E+01   0.130E+03 -.515E+02 0.792E+01   -.163E+02 0.533E+01 -.272E+01
   0.120E+03 -.501E+02 0.165E+02   -.141E+03 0.561E+02 -.189E+02   0.166E+02 -.484E+01 0.198E+01
   0.114E+03 -.385E+02 0.252E+01   -.134E+03 0.446E+02 -.559E+01   0.164E+02 -.505E+01 0.248E+01
   0.112E+03 -.436E+02 0.363E+01   -.132E+03 0.500E+02 -.690E+01   0.163E+02 -.526E+01 0.265E+01
   0.111E+03 -.464E+02 0.383E+01   -.131E+03 0.529E+02 -.718E+01   0.163E+02 -.525E+01 0.270E+01
   0.111E+03 -.466E+02 0.694E+01   -.131E+03 0.530E+02 -.103E+02   0.163E+02 -.523E+01 0.275E+01
   0.109E+03 -.418E+02 0.408E+00   -.129E+03 0.485E+02 -.426E+01   0.160E+02 -.547E+01 0.312E+01
   0.113E+03 -.437E+02 0.336E+01   -.133E+03 0.500E+02 -.656E+01   0.163E+02 -.516E+01 0.259E+01
   0.112E+03 -.495E+02 0.391E+01   -.132E+03 0.560E+02 -.749E+01   0.162E+02 -.528E+01 0.290E+01
   -.717E+02 -.579E+02 0.776E+02   0.856E+02 0.645E+02 -.911E+02   -.113E+02 -.536E+01 0.110E+02
   -.753E+02 -.495E+02 0.744E+02   0.890E+02 0.558E+02 -.879E+02   -.111E+02 -.515E+01 0.110E+02
   -.756E+02 -.355E+02 0.772E+02   0.895E+02 0.424E+02 -.907E+02   -.113E+02 -.559E+01 0.110E+02
   -.787E+02 -.458E+02 0.841E+02   0.926E+02 0.517E+02 -.980E+02   -.113E+02 -.478E+01 0.113E+02
   -.779E+02 -.552E+02 0.764E+02   0.912E+02 0.618E+02 -.896E+02   -.108E+02 -.538E+01 0.107E+02
   -.757E+02 -.467E+02 0.764E+02   0.894E+02 0.531E+02 -.901E+02   -.111E+02 -.520E+01 0.111E+02
   -.736E+02 -.459E+02 0.764E+02   0.872E+02 0.525E+02 -.896E+02   -.110E+02 -.538E+01 0.107E+02
   -.744E+02 -.494E+02 0.786E+02   0.881E+02 0.561E+02 -.921E+02   -.111E+02 -.546E+01 0.109E+02
   0.781E+02 0.455E+02 -.768E+02   -.919E+02 -.518E+02 0.903E+02   0.112E+02 0.508E+01 -.110E+02
   0.856E+02 0.469E+02 -.748E+02   -.982E+02 -.537E+02 0.866E+02   0.102E+02 0.553E+01 -.956E+01
   0.746E+02 0.517E+02 -.773E+02   -.883E+02 -.581E+02 0.908E+02   0.111E+02 0.518E+01 -.109E+02
   0.749E+02 0.514E+02 -.769E+02   -.886E+02 -.582E+02 0.904E+02   0.111E+02 0.554E+01 -.110E+02
   0.750E+02 0.466E+02 -.780E+02   -.887E+02 -.530E+02 0.914E+02   0.111E+02 0.524E+01 -.109E+02
   0.602E+02 0.469E+02 -.815E+02   -.743E+02 -.534E+02 0.946E+02   0.115E+02 0.528E+01 -.106E+02
   0.764E+02 0.499E+02 -.778E+02   -.901E+02 -.564E+02 0.912E+02   0.111E+02 0.521E+01 -.110E+02
   0.766E+02 0.484E+02 -.776E+02   -.903E+02 -.550E+02 0.911E+02   0.111E+02 0.541E+01 -.110E+02
   -.293E+02 -.307E+02 -.135E+02   0.293E+02 0.294E+02 0.128E+02   0.159E+00 0.136E+01 0.873E+00
 -----------------------------------------------------------------------------------------------
   0.184E+01 -.227E+01 0.309E+01   0.565E-12 -.547E-12 -.131E-12   -.150E+01 0.206E+01 -.255E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60090      2.63957      4.98957         0.005399      0.000686     -0.002582
      1.59305     -1.05062     11.89602         0.000868     -0.001307      0.000348
      1.79963     10.14818      5.01368         0.000792     -0.001920      0.004099
     -0.18867      6.46945     11.88496         0.002231      0.000644     -0.001774
     10.91306      2.61405      5.00872         0.000129      0.001085      0.000683
      8.92586     -1.03940     11.88219        -0.000752      0.001137     -0.001172
      9.10223     10.11846      5.01763        -0.000631      0.004335     -0.000801
      7.11922      6.48076     11.86586         0.000299      0.003750      0.000184
     -0.05214      1.26645      1.86147        -0.000209     -0.002050      0.002737
     -2.02208     -2.40567      8.75786        -0.000107     -0.000143      0.000506
     -1.86150      8.76610      1.86491        -0.000953     -0.003551     -0.001015
     -3.82647      5.12432      8.74955         0.000425     -0.003289      0.000515
      7.28040      1.24612      1.88878        -0.000620      0.000278      0.000655
      5.31355     -2.36618      8.72362         0.001673     -0.001853     -0.000189
      5.48252      8.77662      1.86616         0.000615      0.001597      0.000800
      3.48525      5.11989      8.75484        -0.000110     -0.000546      0.000329
      1.85978     -5.26898     12.34211         0.001865     -0.003871      0.001104
      2.04212      5.94974      5.45281         0.001587      0.000319     -0.000827
      0.05874      2.29489     12.32555        -0.003031     -0.003530     -0.002951
     11.18712     -1.58470      5.45293        -0.000239      0.005196      0.002604
      9.17878     -5.23868     12.33057        -0.000954     -0.000470      0.000433
      9.36995      5.94451      5.45218        -0.003592     -0.000661      0.000625
      7.37884      2.27758     12.33312         0.003476      0.002963     -0.000385
     -0.30322      5.45398      1.42238        -0.002726     -0.001683     -0.000944
     -2.27749      1.81480      8.31014         0.000933      0.001253      0.001604
     -2.12293     12.95856      1.40580        -0.001356      0.004349     -0.001203
     -4.10233      9.29591      8.31132        -0.001055     -0.001256     -0.007316
      7.01744      5.44715      1.43407        -0.000042     -0.001406     -0.001527
      5.04303      1.78651      8.31047        -0.002620     -0.001066     -0.000630
      5.22616     12.95911      1.42136        -0.001329      0.002362      0.000977
      3.22469      9.34145      8.30435         0.003898      0.000188     -0.001137
      3.83003      5.38901      1.16252         0.001226     -0.000964      0.002625
      1.84933      1.73626      8.04971         0.003345     -0.005184     -0.000187
      2.03354     12.89005      1.14016         0.007951      0.000657     -0.001636
      0.02904      9.28635      8.04502        -0.005598     -0.000797     -0.005365
     11.15695      5.38565      1.16743         0.001239      0.001567     -0.001779
      9.19563      1.74156      8.06909        -0.003099     -0.000674     -0.001701
      9.34941     12.90979      1.15388        -0.000952      0.000592      0.001364
      7.36354      9.23859      8.06174         0.000110      0.002081     -0.000816
     -0.29145     -1.50400      5.70913        -0.000613     -0.000844      0.005952
     -2.28160     -5.16837     12.57129        -0.003355      0.001265      0.002373
     -2.09143      6.01445      5.70989         0.001877     -0.001824     -0.004234
     -4.08550      2.33581     12.58450        -0.000233     -0.001580      0.000338
      7.11040     -1.50663      5.72988         0.008001      0.000511     -0.000313
      5.04494     -5.17855     12.59733        -0.002144     -0.000247     -0.002862
      5.22845      5.99985      5.71889        -0.000968      0.001334     -0.002173
      3.24580      2.35013     12.58471        -0.000031      0.001101      0.000030
      3.77020      2.41154      1.04526        -0.001834     -0.000384     -0.001182
      1.76920     -1.27241      8.00879        -0.008111     -0.000119      0.005055
      1.97402      9.92112      1.05486         0.002546     -0.001428     -0.000511
     -0.00758      6.29441      7.93966         0.003657      0.002039     -0.002231
     11.10621      2.40163      1.06627        -0.001389      0.003940     -0.000665
      9.18728     -1.24175      7.96565        -0.005217      0.002617     -0.001878
      9.30022      9.92450      1.05926        -0.006067     -0.001267      0.002226
      7.31861      6.26053      7.94459        -0.000250      0.000938     -0.000468
     -0.23445      1.48009      5.81967        -0.000415     -0.002139     -0.004377
     -2.22433     -2.18676     12.68705         0.001618     -0.002221      0.000921
     -2.05258      8.99732      5.81595        -0.004369     -0.001072     -0.001145
     -4.03009      5.31208     12.68231         0.004968      0.000032     -0.001766
      7.10315      1.46694      5.83347        -0.002604      0.000377     -0.002796
      5.09584     -2.19441     12.70108        -0.001118      0.000619      0.001514
      5.27591      8.98623      5.82337         0.001867      0.000739     -0.001635
      3.29501      5.33246     12.68149         0.003037     -0.008223     -0.006069
      3.64023     -0.21138      2.67261         0.002682      0.002722      0.013501
      1.61349     -3.87088      9.63916        -0.001145     -0.001496      0.006708
      1.83864      7.31368      2.72324         0.001357      0.001835      0.002688
     -0.13316      3.67740      9.60329         0.001280      0.002805     -0.000796
     10.96221     -0.21038      2.72535        -0.000276      0.001222      0.001122
      8.99056     -3.85815      9.61544        -0.001308     -0.000125      0.002709
      9.16283      7.31265      2.72636        -0.004526     -0.001157      0.002165
      7.18223      3.64904      9.61534        -0.002135      0.001029      0.002491
     -0.09907      4.08992      4.15065         0.002852     -0.001629     -0.004457
     -2.08265      0.42604     11.02614         0.002132      0.002258      0.001161
     -1.96585     11.59571      4.11902         0.008307      0.005718     -0.003624
     -3.89005      7.92573     11.02846        -0.000793      0.004647     -0.000430
      7.22520      4.07954      4.16026         0.001036      0.001098     -0.003121
      5.23717      0.41625     11.03606        -0.004969     -0.001064      0.001058
      5.46185     11.59023      4.14764         0.001353      0.002358      0.001319
      3.43431      7.94523     11.02274         0.000190      0.001709      0.000682
     -1.80647     -1.94376      5.85547        -0.000188      0.001174      0.006511
     -3.80226     -5.61228     12.70356         0.002913     -0.000839      0.001618
     -3.61371      5.57459      5.83881         0.000379     -0.002288      0.004062
     -5.60687      1.89527     12.71887         0.002791     -0.001727      0.000288
      5.60545     -1.96553      5.91794        -0.001455     -0.004836     -0.001880
      3.52696     -5.63344     12.73183        -0.000316     -0.001357     -0.000088
      3.70499      5.56271      5.84570         0.002551     -0.000599      0.001675
      1.72238      1.91609     12.71716        -0.000595     -0.000424     -0.000928
      5.35321      5.82685      1.03898        -0.001902      0.002152      0.000617
      3.37648      2.15653      7.91991        -0.000652     -0.001183     -0.000717
      3.55873     13.31976      1.02498         0.000304      0.002886     -0.000638
      1.55479      9.72061      7.92619        -0.001616     -0.000313      0.000465
     12.67940      5.82616      1.03682        -0.000464      0.001505     -0.001437
     10.70971      2.20475      7.92745         0.004434      0.001662     -0.000905
     10.86980     13.35238      1.01236         0.002626      0.003683     -0.001958
      8.88575      9.66993      7.91836         0.000070      0.001339     -0.001911
      3.87740      1.35059      2.25779         0.002210     -0.000419     -0.001883
      1.79556     -2.28762      9.26464        -0.006722      0.000638      0.000600
      2.10198      8.86843      2.27782         0.000415      0.003116     -0.001900
      0.12356      5.23719      9.16215         0.001974     -0.003994      0.001371
     11.22173      1.34973      2.29252         0.001791     -0.000820      0.004796
      9.29173     -2.30469      9.18290        -0.000710      0.001720      0.000537
      9.41701      8.87074      2.28371         0.002752     -0.001154      0.000491
      7.44912      5.20178      9.16256        -0.001088      0.004480      0.003204
     -0.36019      2.53411      4.59730        -0.001910     -0.002166      0.000078
     -2.33801     -1.13320     11.46266        -0.001182     -0.001592      0.001177
     -2.20289     10.04450      4.58739        -0.001569     -0.010670     -0.001394
     -4.16475      6.37136     11.46648        -0.001944      0.000810     -0.002154
      6.97412      2.52509      4.61406         0.001678     -0.001254     -0.001744
      4.97222     -1.13889     11.47972         0.001869      0.001220     -0.003993
      5.17947     10.03791      4.59475        -0.002021     -0.003113      0.002107
      3.17215      6.38389     11.45420         0.000466      0.001539      0.001399
      5.02601      2.31693      0.09397         0.001131      0.001254     -0.001261
      3.08955     -1.44260      7.15389         0.003607      0.002201      0.002482
      3.22109      9.85421      0.08547        -0.001405      0.001883     -0.000019
      1.23845      6.21816      6.96929         0.003002      0.000768      0.002416
     12.35554      2.31534      0.09999        -0.000400      0.001742     -0.000829
     10.42837     -1.32593      6.99265        -0.001734      0.005732     -0.003261
     10.54954      9.83840      0.09540         0.003336      0.001704     -0.000619
      8.56250      6.19512      6.97084         0.001915     -0.001080      0.001706
     -1.47990      1.55632      6.78893         0.004312     -0.000985      0.003342
     -3.46929     -2.10475     13.65922         0.000414     -0.000915     -0.004247
     -3.29520      9.06202      6.79057        -0.000228     -0.000583      0.001528
     -5.26933      5.39358     13.65944        -0.001129     -0.002199      0.000879
      5.84764      1.52714      6.79242         0.003755      0.001975      0.001676
      3.85328     -2.11367     13.67496         0.001566     -0.001985     -0.002718
      4.01704      9.07667      6.77714        -0.003413     -0.001022     -0.002285
      2.04966      5.40893     13.65232         0.000357      0.001341      0.000456
      4.84927     -1.08383      2.04369        -0.004108      0.005376      0.002644
      2.83822     -4.71028      8.97534        -0.001587     -0.002092      0.001882
      3.04745      6.42751      2.09831         0.003858     -0.001531      0.001065
      1.07914      2.79210      8.97963         0.000224     -0.000406     -0.001571
     12.17528     -1.08793      2.09623        -0.000868      0.001321     -0.001374
     10.19708     -4.76159      9.01107         0.001372      0.003802      0.001584
     10.37492      6.42909      2.10125         0.001305     -0.000578      0.001935
      8.40161      2.76067      9.01588         0.003065     -0.000226     -0.001285
     -1.30973      4.97801      4.76925        -0.008193      0.003769      0.001248
     -3.30354      1.29464     11.65177        -0.000748      0.001347     -0.006593
      0.44311     -2.54242      4.73670        -0.000637     -0.003183     -0.000400
     -5.09644      8.82480     11.64260         0.002774     -0.005367     -0.004040
      6.00908      4.96009      4.78111         0.001930      0.002519     -0.001626
      4.02525      1.30492     11.65283        -0.002444      0.002434     -0.000771
      4.27415     12.49896      4.77261        -0.001842      0.001889      0.004790
      2.22519      8.82301     11.65686         0.000812      0.000837     -0.002196
      3.79257     -0.23108      4.26296         0.000092     -0.001530      0.001791
      1.73099     -3.94995     11.22354        -0.000320      0.000085     -0.000065
      1.93510      7.26509      4.31479        -0.002500      0.001066      0.000670
     -0.04182      3.61937     11.19489         0.002833     -0.002207     -0.000011
     11.05439     -0.26886      4.31699         0.000710     -0.002361      0.000649
      9.05942     -3.91200     11.20803        -0.001267      0.001101      0.003025
      9.25830      7.26375      4.31837        -0.000095     -0.000916      0.001755
      7.25972      3.60369     11.20779         0.002661     -0.000010      0.005683
     -0.18842      4.13574      2.55833         0.000077     -0.003020     -0.002954
     -2.16794      0.48852      9.43505        -0.000748     -0.001807     -0.002425
     -2.04891     11.62792      2.52871         0.007270     -0.000610      0.006157
     -3.97803      7.97098      9.43617        -0.001867     -0.001237     -0.002079
      7.12487      4.12719      2.56870         0.001571     -0.000888     -0.001781
      5.15328      0.46964      9.44476         0.000377     -0.002418     -0.002308
      5.36163     11.64050      2.55565         0.002487     -0.001952     -0.002684
      3.33996      8.01556      9.43220        -0.002197     -0.000082     -0.001238
      3.67903      3.87848      1.72408        -0.002896     -0.002800      0.000030
      1.67783      0.22793      8.61323        -0.004507     -0.001889     -0.002153
      1.87108     11.39135      1.72861        -0.003081     -0.001663      0.003723
     -0.11783      7.77021      8.60071        -0.004096     -0.004054      0.004113
     11.01206      3.87530      1.73320        -0.004937     -0.000068      0.002122
      9.08767      0.22902      8.63573        -0.004254      0.004162      0.002768
      9.20392     11.40019      1.71936        -0.002166      0.001775      0.004217
      7.21410      7.72750      8.62337        -0.001376      0.002433      0.002649
     -0.13512      0.00728      5.15256         0.002375     -0.002043     -0.007039
     -2.13435     -3.65666     12.01093         0.000754      0.001786     -0.001261
     -1.94094      7.52563      5.14814        -0.000633      0.002631     -0.000852
     -3.94259      3.84208     12.01038         0.002732     -0.000587     -0.006171
      7.23104      0.00246      5.15568         0.000917     -0.003945     -0.001905
      5.18529     -3.66786     12.03471         0.001487     -0.002464     -0.001379
      5.37555      7.51162      5.16025         0.000550     -0.000539      0.000923
      3.39765      3.85893     12.01601         0.003498     -0.001663      0.003453
      1.30839      4.55036      4.72770         0.000044     -0.001147      0.000443
     -0.67916      0.89624     11.60418         0.001161      0.000709      0.002829
     -0.56012     12.07288      4.68992        -0.007819     -0.002642      0.004219
     -2.48065      8.37159     11.61378         0.000653     -0.001555     -0.002560
      8.63460      4.54688      4.72610         0.001171     -0.001206      0.002688
      6.64427      0.87733     11.61272         0.003361     -0.002002      0.000126
      6.87333     12.04092      4.72445         0.000970     -0.003128      0.004270
      4.84265      8.40092     11.60162        -0.002625     -0.003000     -0.002135
      2.22382     -0.68841      2.13922        -0.000778      0.006101     -0.001380
      0.21430     -4.34813      9.05937         0.000315      0.005782     -0.000117
      0.43001      6.85254      2.14969        -0.000434      0.003486      0.003094
     -1.54089      3.21410      9.03086        -0.000147     -0.001435      0.000025
      9.55553     -0.67377      2.14702        -0.000473      0.002318     -0.001485
      7.58443     -4.30240      9.02113         0.000278      0.001227      0.001741
      7.75354      6.84616      2.15833         0.005510      0.003067      0.003568
      5.77845      3.18713      9.03094         0.001069      0.004244      0.001660
      1.16817      1.77197      6.57676         0.001097     -0.001445     -0.001940
     -0.82380     -1.89145     13.44888        -0.005107      0.000707     -0.005337
     -0.65296      9.31380      6.56967         0.002230     -0.000191      0.003052
     -2.61857      5.59726     13.42622         0.000273      0.002966     -0.002708
      8.49574      1.76998      6.60522         0.001861      0.002905     -0.001067
      6.49887     -1.89628     13.45645        -0.001441     -0.002838      0.000159
      6.66825      9.27652      6.59698        -0.001509      0.002033     -0.000501
      4.69097      5.63675     13.44346        -0.000587     -0.001222      0.001317
      2.37192      2.11774      0.28408         0.001647     -0.001576     -0.000920
      0.41671     -1.55503      7.16646        -0.001126     -0.004018      0.000836
      0.57452      9.62094      0.29547        -0.001579      0.001839      0.000332
     -1.40514      5.98392      7.18007         0.000616     -0.005383     -0.000132
      9.70706      2.10285      0.30665        -0.003033      0.000370     -0.004325
      7.80321     -1.52905      7.19217        -0.002803     -0.000313     -0.001092
      7.90089      9.62807      0.29752         0.000360     -0.001733     -0.003151
      5.91641      5.96405      7.18794        -0.000625      0.000710      0.002380
      3.84866     -1.55893      5.49059        -0.003841     -0.001747     -0.006854
 -----------------------------------------------------------------------------------
    total drift:                                0.031100      0.074713      0.085967


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84843213 eV

  energy  without entropy=    -2156.84843213  energy(sigma->0) =    -2156.84843213

 d Force = 0.1355671E-03[ 0.610E-04, 0.210E-03]  d Energy = 0.1386675E-03-0.310E-05
 d Force =-0.5212011E+00[-0.521E+00,-0.521E+00]  d Ewald  =-0.5212008E+00-0.306E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.5825: real time      1.5886


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000139  1 .order   -0.000136   -0.000210   -0.000061
  (g-gl).g = 0.392E-03      g.g   = 0.364E-03  gl.gl    = 0.522E-03
 g(Force)  = 0.364E-03   g(Stress)= 0.000E+00 ortho     = 0.462E-04
 gamma     =   0.75050
 trial     =   0.52739
 opt step  =   0.74335  (harmonic =   0.74335) maximal distance =0.00106110
 next E    = -2156.848442   (d E  =  -0.00015)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0200: real time      0.0697
    FEWALD:  cpu time      0.0108: real time      0.0109
    ORTHCH:  cpu time      0.6724: real time      0.6755
    POTLOK:  cpu time      1.5788: real time      1.5849
    EDDIAG:  cpu time     81.5902: real time     82.0105
    CHARGE:  cpu time      0.2209: real time      0.2222
 writing wavefunctions
     LOOP+:  cpu time   1900.3038: real time   1916.2341


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0558
    SETDIJ:  cpu time      1.5226: real time      1.5284
    TRIAL :  cpu time     83.6162: real time     84.0444
    CORREC:  cpu time    117.9974: real time    118.6109
    CHARGE:  cpu time      3.6243: real time      3.6412
    --------------------------------------------
      LOOP:  cpu time    206.8310: real time    207.8965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1394166E-02  (-0.1158418E-02)
 number of electron    1124.9999993 magnetization       3.0000002
 augmentation part      144.4812388 magnetization       2.2103013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.50920890
  -Hartree energ DENC   =    -27406.51909270
  -exchange      EXHF   =      4799.31682320
  -V(xc)+E(xc)   XCENC  =      1949.77412419
  PAW double counting   =    317150.44630764  -316319.90285361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.83702724
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84703724 eV

  energy without entropy =    -2156.84703724  energy(sigma->0) =    -2156.84703724
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1132: real time      0.1137
    SETDIJ:  cpu time      1.5224: real time      1.5283
    TRIAL :  cpu time     83.5607: real time     83.9752
    CORREC:  cpu time     87.8841: real time     89.3721
    CHARGE:  cpu time      0.2214: real time      0.2228
    --------------------------------------------
      LOOP:  cpu time    173.3771: real time    175.2902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1158418E-02  (-0.2111653E-03)
 number of electron    1124.9999993 magnetization       3.0000002
 augmentation part      144.4812047 magnetization       2.2102974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.50920890
  -Hartree energ DENC   =    -27406.68077456
  -exchange      EXHF   =      4799.31808205
  -V(xc)+E(xc)   XCENC  =      1949.77492898
  PAW double counting   =    317152.38774342  -316321.84386138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.67899543
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84819566 eV

  energy without entropy =    -2156.84819566  energy(sigma->0) =    -2156.84819566
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0536: real time      0.0539
    SETDIJ:  cpu time      1.7908: real time      1.7978
    TRIAL :  cpu time     95.8557: real time     98.4880
    CORREC:  cpu time     83.6615: real time     84.0583
    CHARGE:  cpu time      0.2226: real time      0.2239
    --------------------------------------------
      LOOP:  cpu time    181.5853: real time    184.6349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2111650E-03  (-0.3498378E-04)
 number of electron    1124.9999993 magnetization       3.0000002
 augmentation part      144.4812172 magnetization       2.2102914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.50920890
  -Hartree energ DENC   =    -27406.63526050
  -exchange      EXHF   =      4799.31682519
  -V(xc)+E(xc)   XCENC  =      1949.77408848
  PAW double counting   =    317153.64041932  -316323.09643886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.72272173
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84840683 eV

  energy without entropy =    -2156.84840683  energy(sigma->0) =    -2156.84840683
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0575
    SETDIJ:  cpu time      1.5216: real time      1.5273
    TRIAL :  cpu time     85.6040: real time     86.0684
    CORREC:  cpu time     83.9671: real time     84.3750
    CHARGE:  cpu time      0.2237: real time      0.2247
    --------------------------------------------
      LOOP:  cpu time    171.3848: real time    172.2669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3498418E-04  (-0.7228455E-05)
 number of electron    1124.9999993 magnetization       3.0000002
 augmentation part      144.4812410 magnetization       2.2102939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.50920890
  -Hartree energ DENC   =    -27406.62557088
  -exchange      EXHF   =      4799.31750042
  -V(xc)+E(xc)   XCENC  =      1949.77432786
  PAW double counting   =    317154.18687919  -316323.64245222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.73380744
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84844181 eV

  energy without entropy =    -2156.84844181  energy(sigma->0) =    -2156.84844181
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0563
    SETDIJ:  cpu time      1.5187: real time      1.5243
    TRIAL :  cpu time     83.7972: real time     84.2018
    CORREC:  cpu time     83.8378: real time     84.2481
    CHARGE:  cpu time      0.2251: real time      0.2261
    --------------------------------------------
      LOOP:  cpu time    169.4359: real time    170.2817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7228342E-05  (-0.2129884E-05)
 number of electron    1124.9999993 magnetization       3.0000002
 augmentation part      144.4812447 magnetization       2.2102954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.50920890
  -Hartree energ DENC   =    -27406.63136923
  -exchange      EXHF   =      4799.31804067
  -V(xc)+E(xc)   XCENC  =      1949.77457430
  PAW double counting   =    317154.26497438  -316323.72061544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.72873499
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84844904 eV

  energy without entropy =    -2156.84844904  energy(sigma->0) =    -2156.84844904
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0554
    SETDIJ:  cpu time      1.5187: real time      1.5243
    TRIAL :  cpu time     83.8263: real time     84.2344
    CORREC:  cpu time     90.9245: real time     92.6692
    CHARGE:  cpu time      0.2248: real time      0.2258
    --------------------------------------------
      LOOP:  cpu time    176.5505: real time    178.7189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2129918E-05  (-0.7237345E-06)
 number of electron    1124.9999993 magnetization       3.0000002
 augmentation part      144.4812354 magnetization       2.2102954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.50920890
  -Hartree energ DENC   =    -27406.63201120
  -exchange      EXHF   =      4799.31799664
  -V(xc)+E(xc)   XCENC  =      1949.77453901
  PAW double counting   =    317154.10638144  -316323.56206521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.72797310
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84845117 eV

  energy without entropy =    -2156.84845117  energy(sigma->0) =    -2156.84845117
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0565
    SETDIJ:  cpu time      1.5223: real time      1.5280
    TRIAL :  cpu time     83.5259: real time     83.9455
    CORREC:  cpu time     83.4750: real time     83.8766
    EDDIAG:  cpu time     81.5780: real time     81.9783
    CHARGE:  cpu time      0.2419: real time      0.2429
    --------------------------------------------
      LOOP:  cpu time    250.4004: real time    251.6503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7237395E-06  (-0.3402857E-06)
 number of electron    1124.9999993 magnetization       3.0000002
 augmentation part      144.4812325 magnetization       2.2102958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.50920890
  -Hartree energ DENC   =    -27406.63068986
  -exchange      EXHF   =      4799.31785320
  -V(xc)+E(xc)   XCENC  =      1949.77447883
  PAW double counting   =    317153.92005854  -316323.37571289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.72916102
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84845189 eV

  energy without entropy =    -2156.84845189  energy(sigma->0) =    -2156.84845189
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9832


 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  -6.4481       2  -6.3482       3  -6.4361       4  -6.3644       5  -6.4153
       6  -6.3736       7  -6.3757       8  -6.3876       9  -6.4159      10  -6.3648
      11  -6.3891      12  -6.3655      13  -6.4142      14  -6.1812      15  -6.3959
      16  -6.4149      17 -69.3441      18 -69.4002      19 -69.3975      20 -69.3608
      21 -69.3946      22 -69.4029      23 -69.3818      24 -69.4114      25 -69.3867
      26 -69.4077      27 -69.3730      28 -69.3976      29 -69.3837      30 -69.4156
      31 -69.4218      32 -84.0302      33 -84.0469      34 -84.0250      35 -84.0447
      36 -84.0299      37 -84.0162      38 -84.0185      39 -84.0067      40 -84.0108
      41 -84.0286      42 -84.0257      43 -84.0153      44 -83.8762      45 -84.0179
      46 -84.0329      47 -84.0160      48 -83.9897      49 -83.9714      50 -84.0169
      51 -84.0295      52 -84.0233      53 -83.9569      54 -84.0076      55 -84.0223
      56 -84.0244      57 -84.0284      58 -84.0370      59 -84.0109      60 -84.0048
      61 -83.9992      62 -84.0250      63 -84.0164      64 -83.6892      65 -83.6333
      66 -83.6797      67 -83.6971      68 -83.6850      69 -83.6747      70 -83.6873
      71 -83.6721      72 -83.6847      73 -83.6668      74 -83.7049      75 -83.6881
      76 -83.6854      77 -83.6594      78 -83.6774      79 -83.6790      80 -64.7118
      81 -64.7582      82 -64.7574      83 -64.7539      84 -64.6470      85 -64.7609
      86 -64.7684      87 -64.7456      88 -64.7623      89 -64.7603      90 -64.7660
      91 -64.7490      92 -64.7595      93 -64.7533      94 -64.7589      95 -64.7423
      96 -65.5745      97 -65.5364      98 -65.5692      99 -65.5821     100 -65.5694
     101 -65.5662     102 -65.5655     103 -65.5716     104 -65.5767     105 -65.5624
     106 -65.6203     107 -65.5686     108 -65.5698     109 -65.5440     110 -65.5755
     111 -65.5770     112 -64.6387     113 -64.7023     114 -64.6450     115 -64.6426
     116 -64.6561     117 -64.6239     118 -64.6332     119 -64.6539     120 -64.6524
     121 -64.6545     122 -64.6523     123 -64.6539     124 -64.6367     125 -64.6255
     126 -64.6513     127 -64.6437     128 -65.4820     129 -65.4366     130 -65.4521
     131 -65.4630     132 -65.4445     133 -65.4343     134 -65.4523     135 -65.4386
     136 -65.4467     137 -65.4405     138 -65.4788     139 -65.4562     140 -65.4584
     141 -65.4341     142 -65.4209     143 -65.4388     144 -64.7016     145 -64.3769
     146 -64.4247     147 -64.4299     148 -64.4277     149 -64.4081     150 -64.4240
     151 -64.4137     152 -64.4263     153 -64.4105     154 -64.4668     155 -64.4246
     156 -64.4237     157 -64.3982     158 -64.4360     159 -64.4188     160 -65.4541
     161 -65.4703     162 -65.4446     163 -65.4324     164 -65.4410     165 -65.4351
     166 -65.4288     167 -65.4383     168 -65.4618     169 -65.4392     170 -65.4405
     171 -65.4304     172 -65.4057     173 -65.4178     174 -65.4454     175 -65.4348
     176 -64.3974     177 -64.3849     178 -64.6875     179 -64.4029     180 -64.3986
     181 -64.3808     182 -64.4042     183 -64.3921     184 -64.4582     185 -64.3751
     186 -64.3960     187 -64.3944     188 -64.3987     189 -64.3872     190 -64.3926
     191 -64.3874     192 -65.5382     193 -65.5345     194 -65.5229     195 -65.5263
     196 -65.5256     197 -65.5115     198 -65.5258     199 -65.5181     200 -65.5312
     201 -65.5682     202 -65.5270     203 -65.5195     204 -65.5227     205 -65.4504
     206 -65.5151     207 -65.5316     208 -41.6552



 E-fermi :  -0.8665     XC(G=0):  -6.7118     alpha+bet : -9.1957

 Fermi energy:        -1.5393302417

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7911      1.00000
      2     -23.7655      1.00000
      3     -23.7543      1.00000
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    731      11.4752      0.00000
    732      11.4854      0.00000
    733      11.4955      0.00000
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    765      11.9461      0.00000
    766      11.9745      0.00000
    767      11.9948      0.00000
    768      12.0066      0.00000
 Fermi energy:        -0.8664815974

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7903      1.00000
      2     -23.7646      1.00000
      3     -23.7529      1.00000
      4     -23.7502      1.00000
      5     -23.6392      1.00000
      6     -23.6276      1.00000
      7     -23.6140      1.00000
      8     -23.6117      1.00000
      9     -23.3731      1.00000
     10     -23.3429      1.00000
     11     -23.3363      1.00000
     12     -23.3176      1.00000
     13     -23.3044      1.00000
     14     -23.2857      1.00000
     15     -23.2710      1.00000
     16     -23.2527      1.00000
     17     -23.0703      1.00000
     18     -23.0460      1.00000
     19     -23.0321      1.00000
     20     -23.0211      1.00000
     21     -23.0187      1.00000
     22     -23.0128      1.00000
     23     -22.9991      1.00000
     24     -22.9952      1.00000
     25     -22.9924      1.00000
     26     -22.9788      1.00000
     27     -22.9608      1.00000
     28     -22.9561      1.00000
     29     -22.6259      1.00000
     30     -22.5920      1.00000
     31     -22.5752      1.00000
     32     -22.5546      1.00000
     33     -22.4569      1.00000
     34     -22.3877      1.00000
     35     -22.3716      1.00000
     36     -22.3576      1.00000
     37     -22.3501      1.00000
     38     -22.3295      1.00000
     39     -22.3161      1.00000
     40     -22.3102      1.00000
     41     -22.2989      1.00000
     42     -22.2987      1.00000
     43     -22.2779      1.00000
     44     -22.2678      1.00000
     45     -21.8539      1.00000
     46     -21.8512      1.00000
     47     -21.8328      1.00000
     48     -21.8283      1.00000
     49     -21.8257      1.00000
     50     -21.8247      1.00000
     51     -21.8233      1.00000
     52     -21.8185      1.00000
     53     -21.8156      1.00000
     54     -21.8133      1.00000
     55     -21.8109      1.00000
     56     -21.8105      1.00000
     57     -21.8026      1.00000
     58     -21.8019      1.00000
     59     -21.8003      1.00000
     60     -21.7977      1.00000
     61     -21.7961      1.00000
     62     -21.7922      1.00000
     63     -21.7819      1.00000
     64     -21.7793      1.00000
     65     -21.7372      1.00000
     66     -21.5464      1.00000
     67     -21.5049      1.00000
     68     -21.4896      1.00000
     69     -21.4857      1.00000
     70     -21.4675      1.00000
     71     -21.4149      1.00000
     72     -21.4042      1.00000
     73     -21.3922      1.00000
     74     -21.3735      1.00000
     75     -21.3719      1.00000
     76     -21.3613      1.00000
     77     -21.3572      1.00000
     78     -21.3542      1.00000
     79     -21.3490      1.00000
     80     -21.2593      1.00000
     81     -21.2207      1.00000
     82     -21.1530      1.00000
     83     -21.1356      1.00000
     84     -21.1191      1.00000
     85     -21.0939      1.00000
     86     -21.0825      1.00000
     87     -21.0711      1.00000
     88     -21.0553      1.00000
     89     -21.0518      1.00000
     90     -21.0375      1.00000
     91     -21.0163      1.00000
     92     -21.0078      1.00000
     93     -21.0016      1.00000
     94     -20.9943      1.00000
     95     -20.9856      1.00000
     96     -20.9832      1.00000
     97     -20.9809      1.00000
     98     -20.9671      1.00000
     99     -20.9606      1.00000
    100     -20.9513      1.00000
    101     -20.9493      1.00000
    102     -20.9419      1.00000
    103     -20.9381      1.00000
    104     -20.9318      1.00000
    105     -20.9294      1.00000
    106     -20.9233      1.00000
    107     -20.9136      1.00000
    108     -20.8984      1.00000
    109     -20.8902      1.00000
    110     -20.8861      1.00000
    111     -20.8825      1.00000
    112     -20.7489      1.00000
    113     -20.7410      1.00000
    114     -20.7351      1.00000
    115     -20.7279      1.00000
    116     -20.7215      1.00000
    117     -20.7192      1.00000
    118     -20.7172      1.00000
    119     -20.7123      1.00000
    120     -20.6800      1.00000
    121     -20.5756      1.00000
    122     -20.5564      1.00000
    123     -20.5520      1.00000
    124     -20.5513      1.00000
    125     -20.5490      1.00000
    126     -20.5458      1.00000
    127     -20.5422      1.00000
    128     -20.5381      1.00000
    129     -13.7354      1.00000
    130     -13.7188      1.00000
    131     -13.7121      1.00000
    132     -13.7077      1.00000
    133     -13.7039      1.00000
    134     -13.7029      1.00000
    135     -13.6979      1.00000
    136     -13.6977      1.00000
    137     -13.6865      1.00000
    138     -13.6847      1.00000
    139     -13.6807      1.00000
    140     -13.6803      1.00000
    141     -13.6785      1.00000
    142     -13.6782      1.00000
    143     -13.6764      1.00000
    144     -13.6678      1.00000
    145     -13.6671      1.00000
    146     -13.6636      1.00000
    147     -13.6629      1.00000
    148     -13.6612      1.00000
    149     -13.6587      1.00000
    150     -13.6576      1.00000
    151     -13.6552      1.00000
    152     -13.6526      1.00000
    153     -13.6515      1.00000
    154     -13.6459      1.00000
    155     -13.6395      1.00000
    156     -13.6386      1.00000
    157     -13.6361      1.00000
    158     -13.6334      1.00000
    159     -13.6333      1.00000
    160     -13.6325      1.00000
    161     -13.6305      1.00000
    162     -13.6289      1.00000
    163     -13.6281      1.00000
    164     -13.6170      1.00000
    165     -13.6139      1.00000
    166     -13.6079      1.00000
    167     -13.6044      1.00000
    168     -13.5943      1.00000
    169     -13.5904      1.00000
    170     -13.5870      1.00000
    171     -13.5829      1.00000
    172     -13.5804      1.00000
    173     -13.5706      1.00000
    174     -13.4819      1.00000
    175     -13.4588      1.00000
    176     -13.4119      1.00000
    177     -11.7969      1.00000
    178     -11.6817      1.00000
    179     -11.6140      1.00000
    180     -11.5768      1.00000
    181     -11.1962      1.00000
    182     -11.1911      1.00000
    183     -11.0681      1.00000
    184     -11.0634      1.00000
    185     -11.0202      1.00000
    186     -10.9426      1.00000
    187     -10.9359      1.00000
    188     -10.8964      1.00000
    189     -10.8906      1.00000
    190     -10.8288      1.00000
    191     -10.7913      1.00000
    192     -10.7308      1.00000
    193     -10.3896      1.00000
    194     -10.3592      1.00000
    195     -10.3128      1.00000
    196     -10.2943      1.00000
    197     -10.2606      1.00000
    198     -10.2225      1.00000
    199     -10.1785      1.00000
    200     -10.1468      1.00000
    201     -10.0645      1.00000
    202     -10.0426      1.00000
    203     -10.0134      1.00000
    204     -10.0088      1.00000
    205      -9.4608      1.00000
    206      -9.2731      1.00000
    207      -9.1460      1.00000
    208      -9.1376      1.00000
    209      -9.1187      1.00000
    210      -9.0903      1.00000
    211      -9.0824      1.00000
    212      -9.0792      1.00000
    213      -9.0694      1.00000
    214      -9.0200      1.00000
    215      -9.0042      1.00000
    216      -8.8888      1.00000
    217      -8.8497      1.00000
    218      -8.7041      1.00000
    219      -8.6533      1.00000
    220      -8.6250      1.00000
    221      -8.4812      1.00000
    222      -8.4071      1.00000
    223      -8.3065      1.00000
    224      -8.2603      1.00000
    225      -8.2324      1.00000
    226      -8.2215      1.00000
    227      -8.2146      1.00000
    228      -8.2017      1.00000
    229      -8.1934      1.00000
    230      -8.1826      1.00000
    231      -8.1792      1.00000
    232      -8.1521      1.00000
    233      -8.1045      1.00000
    234      -8.0921      1.00000
    235      -8.0815      1.00000
    236      -8.0687      1.00000
    237      -8.0409      1.00000
    238      -8.0170      1.00000
    239      -7.9987      1.00000
    240      -7.9645      1.00000
    241      -7.9546      1.00000
    242      -7.9510      1.00000
    243      -7.8937      1.00000
    244      -7.8396      1.00000
    245      -7.8345      1.00000
    246      -7.7959      1.00000
    247      -7.7865      1.00000
    248      -7.7710      1.00000
    249      -7.7581      1.00000
    250      -7.6981      1.00000
    251      -7.6838      1.00000
    252      -7.6649      1.00000
    253      -7.6555      1.00000
    254      -7.6363      1.00000
    255      -7.5951      1.00000
    256      -7.2097      1.00000
    257      -7.0403      1.00000
    258      -7.0328      1.00000
    259      -7.0222      1.00000
    260      -7.0120      1.00000
    261      -7.0016      1.00000
    262      -6.9915      1.00000
    263      -6.9871      1.00000
    264      -6.9725      1.00000
    265      -6.9701      1.00000
    266      -6.9509      1.00000
    267      -6.9290      1.00000
    268      -6.8822      1.00000
    269      -6.8582      1.00000
    270      -6.8376      1.00000
    271      -6.8253      1.00000
    272      -6.8216      1.00000
    273      -6.8124      1.00000
    274      -6.8024      1.00000
    275      -6.7693      1.00000
    276      -6.7368      1.00000
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    278      -6.6729      1.00000
    279      -6.6590      1.00000
    280      -6.6524      1.00000
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    292      -6.4635      1.00000
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    296      -6.3951      1.00000
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    300      -6.3285      1.00000
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    315      -5.6819      1.00000
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    320      -5.5898      1.00000
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    414      -4.0955      1.00000
    415      -4.0891      1.00000
    416      -4.0542      1.00000
    417      -3.9998      1.00000
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    428      -3.8274      1.00000
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    431      -3.7951      1.00000
    432      -3.7754      1.00000
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    435      -3.7429      1.00000
    436      -3.7420      1.00000
    437      -3.7108      1.00000
    438      -3.7070      1.00000
    439      -3.6920      1.00000
    440      -3.6778      1.00000
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    457      -3.4835      1.00000
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    461      -3.4423      1.00000
    462      -3.4327      1.00000
    463      -3.4311      1.00000
    464      -3.4155      1.00000
    465      -3.3983      1.00000
    466      -3.3825      1.00000
    467      -3.3600      1.00000
    468      -3.3453      1.00000
    469      -3.3256      1.00000
    470      -3.3038      1.00000
    471      -3.2947      1.00000
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    488      -3.0943      1.00000
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    492      -3.0641      1.00000
    493      -3.0557      1.00000
    494      -3.0503      1.00000
    495      -3.0358      1.00000
    496      -3.0319      1.00000
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    500      -2.9716      1.00000
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    511      -2.8595      1.00000
    512      -2.8268      1.00000
    513      -2.7881      1.00000
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    519      -2.7274      1.00000
    520      -2.7162      1.00000
    521      -2.7040      1.00000
    522      -2.6905      1.00000
    523      -2.6784      1.00000
    524      -2.6682      1.00000
    525      -2.6609      1.00000
    526      -2.6530      1.00000
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    531      -2.5970      1.00000
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    533      -2.5666      1.00000
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    535      -2.5348      1.00000
    536      -2.5189      1.00000
    537      -2.4674      1.00000
    538      -2.4457      1.00000
    539      -2.4194      1.00000
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    541      -2.3564      1.00000
    542      -2.3431      1.00000
    543      -2.3153      1.00000
    544      -2.2995      1.00000
    545      -2.2709      1.00000
    546      -2.2198      1.00000
    547      -2.1926      1.00000
    548      -2.1769      1.00000
    549      -2.1577      1.00000
    550      -2.1209      1.00000
    551      -2.1185      1.00000
    552      -2.1116      1.00000
    553      -2.1087      1.00000
    554      -2.0994      1.00000
    555      -2.0910      1.00000
    556      -2.0640      1.00000
    557      -2.0542      1.00000
    558      -2.0226      1.00000
    559      -2.0104      1.00000
    560      -1.9851      1.00000
    561      -1.1142      1.00000
    562       4.4193      0.00000
    563       4.9362      0.00000
    564       5.0294      0.00000
    565       5.2451      0.00000
    566       5.5105      0.00000
    567       6.7371      0.00000
    568       6.7820      0.00000
    569       6.7876      0.00000
    570       6.8195      0.00000
    571       6.8392      0.00000
    572       6.9330      0.00000
    573       7.0168      0.00000
    574       7.0276      0.00000
    575       7.1015      0.00000
    576       7.1403      0.00000
    577       7.1720      0.00000
    578       7.2314      0.00000
    579       7.5215      0.00000
    580       7.8751      0.00000
    581       8.0088      0.00000
    582       8.0260      0.00000
    583       8.0427      0.00000
    584       8.0497      0.00000
    585       8.0706      0.00000
    586       8.1113      0.00000
    587       8.1743      0.00000
    588       8.2053      0.00000
    589       8.2542      0.00000
    590       8.2722      0.00000
    591       8.3122      0.00000
    592       8.4031      0.00000
    593       8.4700      0.00000
    594       8.4748      0.00000
    595       8.5156      0.00000
    596       8.5939      0.00000
    597       8.6870      0.00000
    598       8.7060      0.00000
    599       8.7253      0.00000
    600       8.7668      0.00000
    601       8.7759      0.00000
    602       8.8039      0.00000
    603       8.8625      0.00000
    604       8.8735      0.00000
    605       8.8925      0.00000
    606       8.9090      0.00000
    607       8.9107      0.00000
    608       8.9248      0.00000
    609       8.9571      0.00000
    610       8.9818      0.00000
    611       9.0187      0.00000
    612       9.0297      0.00000
    613       9.0328      0.00000
    614       9.0521      0.00000
    615       9.0689      0.00000
    616       9.0768      0.00000
    617       9.1018      0.00000
    618       9.1292      0.00000
    619       9.1521      0.00000
    620       9.1554      0.00000
    621       9.2271      0.00000
    622       9.2367      0.00000
    623       9.2463      0.00000
    624       9.2699      0.00000
    625       9.2834      0.00000
    626       9.3298      0.00000
    627       9.3520      0.00000
    628       9.3669      0.00000
    629       9.3739      0.00000
    630       9.3981      0.00000
    631       9.4095      0.00000
    632       9.4278      0.00000
    633       9.4329      0.00000
    634       9.4530      0.00000
    635       9.4773      0.00000
    636       9.5026      0.00000
    637       9.5299      0.00000
    638       9.5325      0.00000
    639       9.5635      0.00000
    640       9.5799      0.00000
    641       9.6046      0.00000
    642       9.6076      0.00000
    643       9.6304      0.00000
    644       9.6435      0.00000
    645       9.6715      0.00000
    646       9.7610      0.00000
    647       9.7850      0.00000
    648       9.7922      0.00000
    649       9.8320      0.00000
    650       9.8582      0.00000
    651       9.8759      0.00000
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    653       9.9087      0.00000
    654       9.9183      0.00000
    655       9.9645      0.00000
    656       9.9875      0.00000
    657       9.9982      0.00000
    658      10.0087      0.00000
    659      10.0385      0.00000
    660      10.0552      0.00000
    661      10.0616      0.00000
    662      10.0743      0.00000
    663      10.0900      0.00000
    664      10.1115      0.00000
    665      10.1307      0.00000
    666      10.1573      0.00000
    667      10.1648      0.00000
    668      10.1859      0.00000
    669      10.1948      0.00000
    670      10.2231      0.00000
    671      10.2271      0.00000
    672      10.2458      0.00000
    673      10.2641      0.00000
    674      10.2710      0.00000
    675      10.2882      0.00000
    676      10.3290      0.00000
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    679      10.3905      0.00000
    680      10.3995      0.00000
    681      10.4399      0.00000
    682      10.4534      0.00000
    683      10.4633      0.00000
    684      10.5101      0.00000
    685      10.5268      0.00000
    686      10.5714      0.00000
    687      10.5781      0.00000
    688      10.5847      0.00000
    689      10.6316      0.00000
    690      10.6389      0.00000
    691      10.6581      0.00000
    692      10.6664      0.00000
    693      10.6881      0.00000
    694      10.6938      0.00000
    695      10.7013      0.00000
    696      10.7461      0.00000
    697      10.7597      0.00000
    698      10.7808      0.00000
    699      10.8592      0.00000
    700      10.8825      0.00000
    701      10.8982      0.00000
    702      10.9000      0.00000
    703      10.9159      0.00000
    704      10.9460      0.00000
    705      10.9608      0.00000
    706      10.9679      0.00000
    707      10.9779      0.00000
    708      11.0049      0.00000
    709      11.0308      0.00000
    710      11.0474      0.00000
    711      11.0902      0.00000
    712      11.1131      0.00000
    713      11.1314      0.00000
    714      11.1358      0.00000
    715      11.1486      0.00000
    716      11.1668      0.00000
    717      11.2013      0.00000
    718      11.2231      0.00000
    719      11.2329      0.00000
    720      11.2395      0.00000
    721      11.2572      0.00000
    722      11.2855      0.00000
    723      11.3303      0.00000
    724      11.3507      0.00000
    725      11.3765      0.00000
    726      11.3936      0.00000
    727      11.4041      0.00000
    728      11.4113      0.00000
    729      11.4150      0.00000
    730      11.4496      0.00000
    731      11.4762      0.00000
    732      11.4872      0.00000
    733      11.4978      0.00000
    734      11.5018      0.00000
    735      11.5359      0.00000
    736      11.5618      0.00000
    737      11.5779      0.00000
    738      11.5830      0.00000
    739      11.6022      0.00000
    740      11.6134      0.00000
    741      11.6248      0.00000
    742      11.6406      0.00000
    743      11.6604      0.00000
    744      11.6700      0.00000
    745      11.6860      0.00000
    746      11.6945      0.00000
    747      11.6966      0.00000
    748      11.7037      0.00000
    749      11.7309      0.00000
    750      11.7396      0.00000
    751      11.7442      0.00000
    752      11.7575      0.00000
    753      11.7928      0.00000
    754      11.8112      0.00000
    755      11.8223      0.00000
    756      11.8296      0.00000
    757      11.8477      0.00000
    758      11.8579      0.00000
    759      11.8812      0.00000
    760      11.8869      0.00000
    761      11.9104      0.00000
    762      11.9254      0.00000
    763      11.9307      0.00000
    764      11.9443      0.00000
    765      11.9491      0.00000
    766      11.9793      0.00000
    767      11.9956      0.00000
    768      12.0146      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
-14.252  -0.001  -0.016 -13.505  -0.001  -0.015   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.275  -0.015  -0.003 -13.527   0.001   0.001
-13.505  -0.001  -0.015 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.527  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.252  -0.001  -0.016 -13.505  -0.001  -0.015   0.000   0.001
 -0.001 -14.268  -0.004  -0.001 -13.520  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.275  -0.015  -0.003 -13.527   0.001   0.001
-13.505  -0.001  -0.015 -12.793  -0.001  -0.013   0.000   0.001
 -0.001 -13.520  -0.003  -0.001 -12.807  -0.003  -0.001  -0.002
 -0.015  -0.003 -13.527  -0.013  -0.003 -12.813   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.880   0.052  -0.152  -0.833  -0.055   0.137   0.019   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.052   2.756  -0.025  -0.055  -0.726   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.152  -0.025   2.624   0.137   0.021  -0.600   0.023   0.004  -0.008  -0.005  -0.010  -0.027   0.009
 -0.833  -0.055   0.137   0.790   0.058  -0.121  -0.028   0.001  -0.007  -0.002  -0.015   0.004   0.006
 -0.055  -0.726   0.021   0.058   0.701  -0.016   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.137   0.021  -0.600  -0.121  -0.016   0.581  -0.035   0.001   0.008   0.004   0.008   0.023  -0.006
  0.019  -0.052   0.023  -0.028   0.077  -0.035   0.183  -0.006  -0.008   0.004   0.000  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.008  -0.007   0.005   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.000   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.006   0.010  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.012
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.010
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.022
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.409   0.476   0.000   0.884
   19        0.408   0.475   0.000   0.884
   20        0.410   0.479   0.000   0.889
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.477   0.000   0.886
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.478   0.000   0.887
   27        0.410   0.478   0.000   0.888
   28        0.408   0.476   0.000   0.884
   29        0.409   0.476   0.000   0.885
   30        0.408   0.475   0.000   0.883
   31        0.407   0.473   0.000   0.880
   32        0.670   1.045   0.000   1.714
   33        0.669   1.043   0.000   1.711
   34        0.670   1.046   0.000   1.717
   35        0.668   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.714
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.720
   41        0.669   1.044   0.000   1.713
   42        0.669   1.044   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.726
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.671   1.044   0.000   1.714
   53        0.673   1.052   0.000   1.725
   54        0.671   1.045   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.046   0.000   1.717
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.671   1.045   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.715
   64        0.675   1.050   0.000   1.725
   65        0.673   1.047   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.716
   72        0.672   1.043   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.715
   77        0.672   1.044   0.000   1.716
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.707   0.000   5.259
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.700   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.252
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.292
   97        1.553   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.286
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.736   0.000   5.287
  108        1.551   3.735   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.204
  114        1.552   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.257
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.259
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.705   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.754   0.000   5.304
  131        1.550   3.752   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.635   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.244
  153        1.553   3.691   0.000   5.244
  154        1.554   3.692   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.693   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.733   0.000   5.288
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.288
  165        1.555   3.734   0.000   5.289
  166        1.555   3.734   0.000   5.289
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.253
  177        1.554   3.699   0.000   5.253
  178        1.557   3.640   0.000   5.198
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.700   0.000   5.253
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.253
  184        1.554   3.699   0.000   5.253
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.253
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.554   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.741   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.553   3.744   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.690   5.980   7.124
--------------------------------------------------
tot        237.901 629.240   6.423 873.564



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.063
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.197   2.644   2.880

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    153.4136: real time    154.1838
    FORNL :  cpu time      0.6614: real time      0.6650
    STRESS:  cpu time      2.0642: real time      2.0760
    FORCOR:  cpu time      0.0306: real time      0.0307
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14293.79018-13303.57616-14467.80479   379.82586  -310.67115   959.62326
  Hartree  8857.71428  9797.31343  8751.60185   245.40014  -204.64059   753.06697
  E(xc)   -3237.64076 -3234.04926 -3237.08618    -1.08689     0.18923     0.07626
  Local  -10624.67871-12529.30621-10329.66656  -627.37447   517.00006 -1709.55215
  n-local  -222.10590  -279.13778  -247.56616    13.73279    -0.61555    -1.52570
  augment   747.40838   752.23209   751.03644    -2.14008     0.32742    -0.55355
  Kinetic 19503.66075 19513.79603 19523.70547    -1.48852    13.83947    -1.44107
  Fock    -3108.65485 -3103.06291 -3108.40348    -1.15560    -1.16639     0.33308
  -------------------------------------------------------------------------------------
  Total     -78.18052   -85.88431   -64.27693     5.71322    14.26251     0.02709
  in kB     -41.32940   -45.40194   -33.97940     3.02024     7.53974     0.01432
  external pressure =      -40.24 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
 -----------------------------------------------------------------------------------------------
   0.457E+01 -.228E+02 0.348E+02   -.483E+01 0.226E+02 -.343E+02   0.205E+00 0.167E+00 -.402E+00
   -.111E+01 -.140E+02 0.244E+02   0.798E+00 0.136E+02 -.239E+02   0.241E+00 0.323E+00 -.341E+00
   -.600E+01 0.127E+02 0.434E+02   0.587E+01 -.131E+02 -.427E+02   0.104E+00 0.311E+00 -.515E+00
   0.113E+01 -.119E+02 0.365E+02   -.140E+01 0.115E+02 -.359E+02   0.210E+00 0.308E+00 -.455E+00
   0.111E+01 -.122E+02 0.364E+02   -.138E+01 0.119E+02 -.359E+02   0.211E+00 0.248E+00 -.436E+00
   0.363E+01 -.726E+01 0.299E+02   -.391E+01 0.695E+01 -.294E+02   0.212E+00 0.244E+00 -.435E+00
   0.554E+01 -.531E+01 0.352E+02   -.586E+01 0.498E+01 -.347E+02   0.248E+00 0.263E+00 -.437E+00
   0.296E+01 -.927E+01 0.341E+02   -.327E+01 0.896E+01 -.336E+02   0.243E+00 0.251E+00 -.436E+00
   0.900E+00 0.591E+01 -.339E+02   -.676E+00 -.555E+01 0.333E+02   -.177E+00 -.288E+00 0.483E+00
   0.263E+00 0.103E+02 -.346E+02   -.453E-01 -.100E+02 0.340E+02   -.168E+00 -.243E+00 0.439E+00
   -.375E+01 0.151E+02 -.338E+02   0.398E+01 -.148E+02 0.332E+02   -.186E+00 -.266E+00 0.476E+00
   -.182E+01 0.962E+01 -.315E+02   0.211E+01 -.929E+01 0.309E+02   -.225E+00 -.257E+00 0.423E+00
   -.532E+01 0.388E+01 -.311E+02   0.563E+01 -.356E+01 0.305E+02   -.241E+00 -.249E+00 0.443E+00
   -.169E+02 0.209E+02 -.708E+02   0.169E+02 -.204E+02 0.698E+02   0.162E-02 -.393E+00 0.807E+00
   -.410E+00 0.125E+02 -.352E+02   0.728E+00 -.121E+02 0.346E+02   -.245E+00 -.272E+00 0.449E+00
   -.322E+01 0.707E+01 -.327E+02   0.348E+01 -.674E+01 0.322E+02   -.209E+00 -.260E+00 0.423E+00
   -.168E+02 -.371E+01 -.639E+01   0.158E+02 0.346E+01 0.554E+01   0.112E+01 0.288E+00 0.889E+00
   -.142E+02 -.746E+01 -.547E+01   0.133E+02 0.670E+01 0.465E+01   0.966E+00 0.853E+00 0.857E+00
   -.139E+02 -.695E+01 -.555E+01   0.131E+02 0.614E+01 0.480E+01   0.891E+00 0.893E+00 0.777E+00
   -.114E+02 -.788E+01 -.239E+01   0.110E+02 0.710E+01 0.188E+01   0.453E+00 0.872E+00 0.520E+00
   -.128E+02 -.697E+01 -.683E+01   0.120E+02 0.629E+01 0.594E+01   0.879E+00 0.766E+00 0.919E+00
   -.138E+02 -.665E+01 -.502E+01   0.130E+02 0.588E+01 0.417E+01   0.924E+00 0.859E+00 0.892E+00
   -.137E+02 -.702E+01 -.524E+01   0.127E+02 0.626E+01 0.450E+01   0.999E+00 0.852E+00 0.759E+00
   0.144E+02 0.772E+01 0.557E+01   -.135E+02 -.695E+01 -.471E+01   -.934E+00 -.858E+00 -.904E+00
   0.136E+02 0.568E+01 0.555E+01   -.127E+02 -.491E+01 -.477E+01   -.895E+00 -.857E+00 -.803E+00
   0.155E+02 0.623E+01 0.100E+02   -.147E+02 -.558E+01 -.932E+01   -.836E+00 -.728E+00 -.727E+00
   0.146E+02 0.102E+02 0.638E+01   -.137E+02 -.930E+01 -.546E+01   -.902E+00 -.102E+01 -.973E+00
   0.139E+02 0.723E+01 0.451E+01   -.130E+02 -.646E+01 -.378E+01   -.996E+00 -.853E+00 -.759E+00
   0.130E+02 0.131E+01 0.252E+01   -.121E+02 -.602E+00 -.168E+01   -.967E+00 -.787E+00 -.871E+00
   0.136E+02 0.750E+01 0.542E+01   -.127E+02 -.672E+01 -.472E+01   -.975E+00 -.858E+00 -.721E+00
   0.134E+02 0.914E+01 0.344E+01   -.124E+02 -.849E+01 -.264E+01   -.101E+01 -.727E+00 -.834E+00
   -.216E+02 -.144E+02 -.217E+02   0.237E+02 0.146E+02 0.212E+02   -.199E+01 -.218E+00 0.581E+00
   -.184E+02 -.180E+02 -.237E+02   0.205E+02 0.184E+02 0.229E+02   -.208E+01 -.370E+00 0.801E+00
   -.254E+02 -.116E+02 -.160E+02   0.274E+02 0.119E+02 0.154E+02   -.191E+01 -.247E+00 0.552E+00
   -.218E+02 -.656E+01 -.248E+02   0.239E+02 0.677E+01 0.241E+02   -.207E+01 -.208E+00 0.663E+00
   -.208E+02 -.122E+02 -.218E+02   0.228E+02 0.124E+02 0.211E+02   -.198E+01 -.218E+00 0.743E+00
   -.209E+02 -.147E+02 -.196E+02   0.230E+02 0.151E+02 0.190E+02   -.204E+01 -.391E+00 0.589E+00
   -.190E+02 -.134E+02 -.192E+02   0.211E+02 0.137E+02 0.185E+02   -.201E+01 -.274E+00 0.718E+00
   -.194E+02 -.108E+02 -.203E+02   0.215E+02 0.112E+02 0.197E+02   -.206E+01 -.329E+00 0.647E+00
   0.269E+02 0.812E+01 0.190E+02   -.295E+02 -.870E+01 -.186E+02   0.251E+01 0.580E+00 -.416E+00
   0.223E+02 0.130E+02 0.212E+02   -.243E+02 -.132E+02 -.204E+02   0.198E+01 0.225E+00 -.831E+00
   0.212E+02 0.145E+02 0.218E+02   -.232E+02 -.148E+02 -.211E+02   0.200E+01 0.260E+00 -.672E+00
   0.206E+02 0.141E+02 0.199E+02   -.227E+02 -.144E+02 -.193E+02   0.198E+01 0.233E+00 -.534E+00
   -.316E+00 0.108E+02 0.254E+02   -.268E+01 -.116E+02 -.243E+02   0.294E+01 0.722E+00 -.117E+01
   0.210E+02 0.121E+02 0.198E+02   -.230E+02 -.124E+02 -.192E+02   0.190E+01 0.279E+00 -.606E+00
   0.209E+02 0.118E+02 0.214E+02   -.229E+02 -.120E+02 -.207E+02   0.200E+01 0.259E+00 -.686E+00
   0.209E+02 0.130E+02 0.202E+02   -.230E+02 -.133E+02 -.195E+02   0.203E+01 0.306E+00 -.684E+00
   -.853E+01 0.455E+01 -.272E+02   0.110E+02 -.467E+01 0.246E+02   -.243E+01 0.121E+00 0.259E+01
   0.724E+01 0.205E+01 -.403E+02   -.406E+01 -.260E+01 0.377E+02   -.315E+01 0.544E+00 0.258E+01
   -.106E+02 0.133E+02 -.287E+02   0.129E+02 -.130E+02 0.259E+02   -.228E+01 -.324E+00 0.272E+01
   -.100E+02 0.101E+02 -.307E+02   0.123E+02 -.985E+01 0.277E+02   -.222E+01 -.245E+00 0.298E+01
   -.939E+01 0.827E+01 -.296E+02   0.116E+02 -.807E+01 0.268E+02   -.220E+01 -.191E+00 0.274E+01
   -.142E+02 0.868E+01 -.339E+02   0.159E+02 -.854E+01 0.305E+02   -.175E+01 -.142E+00 0.336E+01
   -.726E+01 0.112E+02 -.293E+02   0.962E+01 -.110E+02 0.264E+02   -.232E+01 -.265E+00 0.286E+01
   -.877E+01 0.109E+02 -.282E+02   0.110E+02 -.106E+02 0.255E+02   -.222E+01 -.378E+00 0.272E+01
   0.124E+02 -.145E+02 0.307E+02   -.147E+02 0.142E+02 -.278E+02   0.229E+01 0.300E+00 -.284E+01
   0.102E+02 -.101E+02 0.267E+02   -.125E+02 0.987E+01 -.240E+02   0.226E+01 0.216E+00 -.269E+01
   0.974E+01 -.424E+01 0.302E+02   -.121E+02 0.377E+01 -.272E+02   0.232E+01 0.472E+00 -.293E+01
   0.913E+01 -.100E+02 0.311E+02   -.115E+02 0.974E+01 -.284E+02   0.229E+01 0.308E+00 -.266E+01
   0.379E+01 -.182E+02 0.294E+02   -.610E+01 0.177E+02 -.267E+02   0.226E+01 0.516E+00 -.269E+01
   0.870E+01 -.889E+01 0.278E+02   -.110E+02 0.866E+01 -.250E+02   0.230E+01 0.244E+00 -.278E+01
   0.943E+01 -.714E+01 0.301E+02   -.116E+02 0.690E+01 -.273E+02   0.214E+01 0.253E+00 -.279E+01
   0.917E+01 -.103E+02 0.306E+02   -.114E+02 0.994E+01 -.277E+02   0.219E+01 0.308E+00 -.292E+01
   0.303E+01 -.256E+02 0.585E+01   -.610E+01 0.238E+02 -.370E+01   0.301E+01 0.171E+01 -.210E+01
   -.254E+01 -.128E+02 -.166E+02   -.101E+01 0.109E+02 0.189E+02   0.350E+01 0.186E+01 -.230E+01
   -.149E+01 -.183E+02 -.140E+02   -.193E+01 0.162E+02 0.160E+02   0.335E+01 0.206E+01 -.195E+01
   -.171E+01 -.211E+02 -.131E+02   -.191E+01 0.188E+02 0.152E+02   0.356E+01 0.226E+01 -.205E+01
   -.961E+00 -.213E+02 -.129E+02   -.241E+01 0.191E+02 0.149E+02   0.331E+01 0.213E+01 -.195E+01
   0.560E+00 -.185E+02 -.148E+02   -.394E+01 0.163E+02 0.168E+02   0.332E+01 0.216E+01 -.202E+01
   -.503E+00 -.178E+02 -.130E+02   -.300E+01 0.157E+02 0.151E+02   0.343E+01 0.209E+01 -.203E+01
   -.931E-01 -.212E+02 -.132E+02   -.333E+01 0.191E+02 0.152E+02   0.336E+01 0.214E+01 -.199E+01
   0.225E+01 0.187E+02 0.144E+02   0.122E+01 -.165E+02 -.164E+02   -.341E+01 -.210E+01 0.195E+01
   0.272E+00 0.184E+02 0.120E+02   0.315E+01 -.162E+02 -.140E+02   -.336E+01 -.220E+01 0.199E+01
   0.142E+02 0.327E+02 0.232E+02   -.110E+02 -.303E+02 -.252E+02   -.315E+01 -.236E+01 0.187E+01
   0.815E+00 0.194E+02 0.132E+02   0.264E+01 -.175E+02 -.152E+02   -.340E+01 -.187E+01 0.201E+01
   -.127E+00 0.175E+02 0.149E+02   0.359E+01 -.154E+02 -.170E+02   -.340E+01 -.208E+01 0.201E+01
   0.810E+00 0.190E+02 0.946E+01   0.270E+01 -.168E+02 -.115E+02   -.345E+01 -.212E+01 0.204E+01
   -.207E+01 0.239E+02 0.170E+02   0.531E+01 -.216E+02 -.189E+02   -.318E+01 -.231E+01 0.178E+01
   0.970E+00 0.199E+02 0.144E+02   0.243E+01 -.176E+02 -.164E+02   -.334E+01 -.226E+01 0.194E+01
   0.698E+02 0.665E+02 -.186E+02   -.827E+02 -.791E+02 0.257E+02   0.105E+02 0.103E+02 -.581E+01
   0.665E+02 0.674E+02 -.187E+02   -.793E+02 -.801E+02 0.250E+02   0.104E+02 0.103E+02 -.512E+01
   0.658E+02 0.694E+02 -.157E+02   -.786E+02 -.819E+02 0.221E+02   0.104E+02 0.102E+02 -.520E+01
   0.654E+02 0.690E+02 -.187E+02   -.783E+02 -.817E+02 0.251E+02   0.104E+02 0.103E+02 -.526E+01
   -.265E+02 0.924E+02 -.340E+02   0.104E+02 -.105E+03 0.417E+02   0.132E+02 0.105E+02 -.620E+01
   0.631E+02 0.672E+02 -.188E+02   -.757E+02 -.799E+02 0.254E+02   0.102E+02 0.104E+02 -.533E+01
   0.655E+02 0.656E+02 -.177E+02   -.784E+02 -.782E+02 0.241E+02   0.105E+02 0.103E+02 -.521E+01
   0.656E+02 0.684E+02 -.196E+02   -.785E+02 -.810E+02 0.261E+02   0.105E+02 0.102E+02 -.530E+01
   -.665E+02 -.685E+02 0.149E+02   0.795E+02 0.811E+02 -.212E+02   -.105E+02 -.102E+02 0.516E+01
   -.643E+02 -.773E+02 0.141E+02   0.773E+02 0.895E+02 -.205E+02   -.106E+02 -.990E+01 0.528E+01
   -.697E+02 -.662E+02 0.184E+02   0.827E+02 0.785E+02 -.246E+02   -.106E+02 -.998E+01 0.507E+01
   -.693E+02 -.554E+02 0.850E+01   0.821E+02 0.679E+02 -.145E+02   -.104E+02 -.102E+02 0.492E+01
   -.649E+02 -.654E+02 0.168E+02   0.777E+02 0.779E+02 -.232E+02   -.104E+02 -.102E+02 0.521E+01
   -.650E+02 -.731E+02 0.211E+02   0.777E+02 0.864E+02 -.277E+02   -.103E+02 -.108E+02 0.537E+01
   -.622E+02 -.713E+02 0.237E+02   0.750E+02 0.842E+02 -.304E+02   -.103E+02 -.105E+02 0.549E+01
   -.634E+02 -.644E+02 0.198E+02   0.763E+02 0.769E+02 -.266E+02   -.104E+02 -.102E+02 0.553E+01
   -.294E+02 -.595E+02 -.842E+02   0.360E+02 0.673E+02 0.100E+03   -.537E+01 -.636E+01 -.131E+02
   -.120E+02 -.522E+02 -.110E+03   0.160E+02 0.608E+02 0.128E+03   -.327E+01 -.704E+01 -.143E+02
   -.359E+02 -.451E+02 -.903E+02   0.432E+02 0.528E+02 0.106E+03   -.596E+01 -.626E+01 -.127E+02
   -.335E+02 -.495E+02 -.899E+02   0.407E+02 0.572E+02 0.105E+03   -.585E+01 -.622E+01 -.126E+02
   -.322E+02 -.519E+02 -.919E+02   0.392E+02 0.597E+02 0.108E+03   -.569E+01 -.631E+01 -.128E+02
   -.348E+02 -.458E+02 -.940E+02   0.423E+02 0.531E+02 0.110E+03   -.609E+01 -.594E+01 -.127E+02
   -.291E+02 -.458E+02 -.904E+02   0.361E+02 0.535E+02 0.106E+03   -.563E+01 -.627E+01 -.127E+02
   -.332E+02 -.485E+02 -.882E+02   0.407E+02 0.559E+02 0.104E+03   -.607E+01 -.608E+01 -.124E+02
   0.364E+02 0.451E+02 0.928E+02   -.436E+02 -.528E+02 -.108E+03   0.588E+01 0.618E+01 0.126E+02
   0.322E+02 0.478E+02 0.876E+02   -.391E+02 -.556E+02 -.103E+03   0.562E+01 0.629E+01 0.128E+02
   0.393E+02 0.626E+02 0.925E+02   -.466E+02 -.706E+02 -.108E+03   0.591E+01 0.652E+01 0.122E+02
   0.356E+02 0.482E+02 0.916E+02   -.433E+02 -.557E+02 -.107E+03   0.625E+01 0.614E+01 0.127E+02
   0.282E+02 0.411E+02 0.930E+02   -.353E+02 -.487E+02 -.108E+03   0.579E+01 0.623E+01 0.124E+02
   0.325E+02 0.501E+02 0.850E+02   -.398E+02 -.578E+02 -.101E+03   0.592E+01 0.625E+01 0.127E+02
   0.306E+02 0.536E+02 0.939E+02   -.377E+02 -.613E+02 -.109E+03   0.572E+01 0.621E+01 0.127E+02
   0.322E+02 0.484E+02 0.928E+02   -.394E+02 -.561E+02 -.109E+03   0.583E+01 0.629E+01 0.128E+02
   -.107E+03 -.473E+01 0.744E+01   0.124E+03 0.631E+01 -.101E+02   -.141E+02 -.129E+01 0.214E+01
   -.599E+02 -.840E+00 -.879E+02   0.815E+02 -.675E+00 0.861E+02   -.176E+02 0.126E+01 0.151E+01
   -.106E+03 -.109E+00 0.891E+01   0.123E+03 0.185E+01 -.119E+02   -.138E+02 -.142E+01 0.241E+01
   -.104E+03 -.265E+01 0.935E+01   0.122E+03 0.436E+01 -.123E+02   -.138E+02 -.140E+01 0.240E+01
   -.103E+03 -.288E+01 0.801E+01   0.120E+03 0.418E+01 -.109E+02   -.139E+02 -.106E+01 0.230E+01
   -.105E+03 -.309E+01 0.968E+01   0.122E+03 0.455E+01 -.126E+02   -.144E+02 -.118E+01 0.231E+01
   -.102E+03 -.183E+00 0.100E+02   0.119E+03 0.157E+01 -.129E+02   -.140E+02 -.114E+01 0.228E+01
   -.103E+03 -.185E+01 0.112E+02   0.120E+03 0.354E+01 -.143E+02   -.138E+02 -.138E+01 0.249E+01
   0.106E+03 -.161E+01 -.739E+01   -.123E+03 0.232E-01 0.104E+02   0.140E+02 0.130E+01 -.241E+01
   0.105E+03 0.236E+01 -.115E+02   -.122E+03 -.378E+01 0.145E+02   0.138E+02 0.117E+01 -.243E+01
   0.106E+03 0.820E+01 -.999E+01   -.123E+03 -.970E+01 0.131E+02   0.138E+02 0.123E+01 -.250E+01
   0.105E+03 0.239E+01 -.534E+01   -.121E+03 -.393E+01 0.852E+01   0.135E+02 0.126E+01 -.254E+01
   0.965E+02 -.129E+02 -.126E+02   -.114E+03 0.109E+02 0.154E+02   0.140E+02 0.159E+01 -.221E+01
   0.103E+03 0.293E+01 -.119E+02   -.120E+03 -.442E+01 0.150E+02   0.138E+02 0.122E+01 -.244E+01
   0.101E+03 0.772E+01 -.811E+01   -.119E+03 -.908E+01 0.108E+02   0.141E+02 0.111E+01 -.218E+01
   0.102E+03 0.177E+01 -.886E+01   -.120E+03 -.322E+01 0.118E+02   0.140E+02 0.119E+01 -.237E+01
   -.702E+02 -.295E+02 -.280E+02   0.779E+02 0.344E+02 0.350E+02   -.626E+01 -.397E+01 -.563E+01
   -.641E+02 -.191E+02 -.554E+02   0.716E+02 0.244E+02 0.623E+02   -.606E+01 -.429E+01 -.559E+01
   -.639E+02 -.248E+02 -.502E+02   0.713E+02 0.291E+02 0.580E+02   -.599E+01 -.353E+01 -.635E+01
   -.626E+02 -.299E+02 -.499E+02   0.702E+02 0.345E+02 0.575E+02   -.622E+01 -.378E+01 -.623E+01
   -.620E+02 -.273E+02 -.477E+02   0.697E+02 0.318E+02 0.555E+02   -.620E+01 -.362E+01 -.635E+01
   -.621E+02 -.201E+02 -.515E+02   0.698E+02 0.240E+02 0.601E+02   -.619E+01 -.322E+01 -.695E+01
   -.621E+02 -.226E+02 -.494E+02   0.696E+02 0.270E+02 0.571E+02   -.605E+01 -.359E+01 -.625E+01
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   -.853E+00 0.713E+02 0.878E+02   0.338E+00 -.847E+02 -.107E+03   0.415E+00 0.109E+02 0.156E+02
   0.610E+01 0.829E+02 0.993E+02   -.703E+01 -.969E+02 -.119E+03   0.751E+00 0.114E+02 0.157E+02
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   0.421E+00 0.737E+02 0.903E+02   -.128E+01 -.873E+02 -.109E+03   0.693E+00 0.110E+02 0.154E+02
   -.365E+01 0.673E+02 0.776E+02   0.311E+01 -.808E+02 -.967E+02   0.429E+00 0.110E+02 0.154E+02
   0.263E+00 0.777E+02 0.914E+02   -.778E+00 -.911E+02 -.110E+03   0.416E+00 0.109E+02 0.154E+02
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   -.114E+02 -.531E+01 0.154E+03   0.165E+02 0.607E+01 -.178E+03   -.417E+01 -.600E+00 0.197E+02
   -.914E+01 -.974E+01 0.155E+03   0.137E+02 0.104E+02 -.180E+03   -.366E+01 -.527E+00 0.200E+02
   -.271E+02 -.205E+02 0.159E+03   0.319E+02 0.212E+02 -.184E+03   -.393E+01 -.579E+00 0.201E+02
   -.898E+01 -.966E+01 0.150E+03   0.135E+02 0.105E+02 -.175E+03   -.366E+01 -.650E+00 0.198E+02
   -.101E+02 -.882E+01 0.153E+03   0.149E+02 0.963E+01 -.178E+03   -.395E+01 -.653E+00 0.196E+02
   -.112E+02 -.103E+02 0.153E+03   0.162E+02 0.110E+02 -.177E+03   -.405E+01 -.527E+00 0.198E+02
   -.111E+03 0.431E+02 -.390E+01   0.131E+03 -.495E+02 0.729E+01   -.163E+02 0.527E+01 -.274E+01
   -.112E+03 0.423E+02 -.726E+01   0.132E+03 -.486E+02 0.107E+02   -.162E+02 0.514E+01 -.277E+01
   -.658E+02 0.126E+03 0.479E+02   0.867E+02 -.131E+03 -.445E+02   -.170E+02 0.439E+01 -.278E+01
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   0.112E+03 -.436E+02 0.363E+01   -.132E+03 0.500E+02 -.690E+01   0.163E+02 -.526E+01 0.265E+01
   0.111E+03 -.465E+02 0.382E+01   -.131E+03 0.529E+02 -.716E+01   0.163E+02 -.525E+01 0.270E+01
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   -.736E+02 -.458E+02 0.764E+02   0.872E+02 0.525E+02 -.896E+02   -.110E+02 -.539E+01 0.107E+02
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   -.293E+02 -.307E+02 -.135E+02   0.293E+02 0.294E+02 0.127E+02   0.159E+00 0.136E+01 0.874E+00
 -----------------------------------------------------------------------------------------------
   0.183E+01 -.232E+01 0.306E+01   -.102E-11 0.107E-13 0.409E-12   -.148E+01 0.210E+01 -.253E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60114      2.63958      4.98950         0.004573      0.000613     -0.002200
      1.59306     -1.05074     11.89602         0.000996     -0.000959      0.000656
      1.79967     10.14804      5.01389         0.000628     -0.002023      0.003282
     -0.18860      6.46941     11.88489         0.002147      0.000682     -0.001527
     10.91305      2.61406      5.00878         0.000208      0.000950      0.000221
      8.92582     -1.03938     11.88214        -0.000743      0.000793     -0.000904
      9.10220     10.11859      5.01762        -0.000425      0.004027     -0.000759
      7.11920      6.48084     11.86588         0.000293      0.003499      0.000171
     -0.05215      1.26645      1.86154        -0.000312     -0.001901      0.002556
     -2.02208     -2.40563      8.75784        -0.000277     -0.000118      0.000481
     -1.86156      8.76604      1.86480        -0.000662     -0.003600     -0.000470
     -3.82641      5.12423      8.74952         0.000303     -0.003025      0.000815
      7.28037      1.24622      1.88879        -0.000543      0.000018      0.000642
      5.31364     -2.36621      8.72358         0.001324     -0.001611     -0.000052
      5.48254      8.77673      1.86618         0.000524      0.001262      0.000482
      3.48528      5.11993      8.75482        -0.000340     -0.000826      0.000313
      1.85976     -5.26899     12.34218         0.001761     -0.005175      0.000008
      2.04211      5.94976      5.45279         0.002257      0.000234     -0.001462
      0.05871      2.29487     12.32558         0.001436     -0.005148     -0.003114
     11.18697     -1.58464      5.45303         0.003113      0.006932      0.002959
      9.17880     -5.23870     12.33061        -0.005352      0.001779     -0.000824
      9.36997      5.94452      5.45221        -0.004194     -0.001615      0.000092
      7.37880      2.27751     12.33315         0.003394      0.004235      0.000145
     -0.30317      5.45399      1.42232        -0.004624     -0.002332      0.000790
     -2.27744      1.81476      8.31011         0.000759      0.001515      0.002129
     -2.12288     12.95861      1.40585        -0.001050      0.005325     -0.003130
     -4.10235      9.29591      8.31131        -0.002118     -0.002062     -0.009288
      7.01746      5.44719      1.43406        -0.001954     -0.003137     -0.002053
      5.04307      1.78660      8.31048        -0.004326     -0.001910     -0.000751
      5.22626     12.95906      1.42139        -0.001859      0.003829      0.000764
      3.22472      9.34143      8.30433         0.003167     -0.000061     -0.001483
      3.82997      5.38903      1.16249         0.003456     -0.001336      0.003521
      1.84931      1.73617      8.04964         0.008190     -0.007915     -0.002641
      2.03358     12.89011      1.14005         0.010225     -0.000487     -0.001198
      0.02901      9.28634      8.04509        -0.005512     -0.002833     -0.007348
     11.15690      5.38568      1.16741         0.002960      0.002145     -0.003005
      9.19564      1.74166      8.06911        -0.004384     -0.002034     -0.001515
      9.34943     12.90978      1.15390        -0.001438      0.003215      0.001270
      7.36349      9.23864      8.06174        -0.000320      0.003015     -0.000301
     -0.29149     -1.50405      5.70904        -0.002067      0.000093      0.006928
     -2.28160     -5.16840     12.57129        -0.004630      0.002881      0.004268
     -2.09142      6.01439      5.70990         0.004007     -0.002298     -0.005274
     -4.08556      2.33580     12.58448         0.001497     -0.000403      0.001243
      7.11042     -1.50660      5.72989         0.007585      0.000658     -0.000156
      5.04492     -5.17856     12.59730        -0.001690      0.001758     -0.001402
      5.22851      5.99988      5.71886        -0.002149      0.002506     -0.004308
      3.24589      2.35008     12.58469         0.001479      0.002836     -0.000218
      3.77021      2.41153      1.04520        -0.003089     -0.000764      0.002253
      1.76907     -1.27257      8.00879        -0.005610      0.002623      0.004966
      1.97399      9.92115      1.05483         0.004917     -0.002213      0.000677
     -0.00754      6.29437      7.93965         0.006316      0.002407     -0.003119
     11.10611      2.40169      1.06629         0.001244      0.002525     -0.002258
      9.18718     -1.24168      7.96571        -0.005939      0.001866     -0.003216
      9.30023      9.92452      1.05928        -0.010608     -0.002464      0.004496
      7.31863      6.26058      7.94461        -0.002545      0.000169     -0.000645
     -0.23437      1.47999      5.81966         0.000382      0.000269     -0.005846
     -2.22437     -2.18677     12.68707         0.003447     -0.002615     -0.000104
     -2.05256      8.99728      5.81597        -0.004366     -0.000223     -0.002376
     -4.03007      5.31210     12.68222         0.005779      0.001139      0.000733
      7.10322      1.46704      5.83352        -0.004933     -0.001046     -0.003466
      5.09581     -2.19442     12.70106        -0.001883      0.001286      0.003142
      5.27588      8.98629      5.82335        -0.000917      0.000296     -0.001152
      3.29513      5.33249     12.68150         0.000500     -0.009813     -0.005899
      3.64022     -0.21145      2.67257         0.006403      0.005667      0.016444
      1.61337     -3.87093      9.63921         0.002737     -0.001377      0.008228
      1.83862      7.31365      2.72323         0.001285      0.003627      0.002455
     -0.13309      3.67735      9.60324         0.002841      0.003125     -0.000994
     10.96226     -0.21032      2.72537        -0.002444      0.000384     -0.000326
      8.99051     -3.85812      9.61547         0.001009      0.000447      0.004025
      9.16284      7.31261      2.72639        -0.007795     -0.001055      0.000628
      7.18225      3.64910      9.61540        -0.004815      0.001456      0.002031
     -0.09909      4.08992      4.15063         0.003104     -0.001911     -0.003707
     -2.08271      0.42608     11.02615         0.000372      0.000141     -0.000770
     -1.96588     11.59559      4.11905         0.007973      0.009318     -0.001135
     -3.89012      7.92576     11.02837         0.000369      0.004748      0.003646
      7.22527      4.07953      4.16022        -0.001727      0.001155     -0.003315
      5.23717      0.41621     11.03602        -0.007188     -0.001138     -0.000222
      5.46195     11.59026      4.14770         0.000518      0.002990     -0.000011
      3.43427      7.94521     11.02272         0.002485      0.002977      0.003138
     -1.80657     -1.94356      5.85561        -0.001389     -0.000018      0.006265
     -3.80230     -5.61226     12.70360         0.004383     -0.000897      0.001875
     -3.61370      5.57462      5.83886        -0.000285     -0.002826      0.004445
     -5.60687      1.89515     12.71891         0.001064     -0.001969      0.000249
      5.60546     -1.96547      5.91785        -0.000995     -0.005244     -0.001598
      3.52695     -5.63339     12.73185        -0.000809     -0.001602     -0.000127
      3.70501      5.56270      5.84567         0.003689      0.000171      0.001107
      1.72258      1.91602     12.71728        -0.007769     -0.000510     -0.001761
      5.35319      5.82672      1.03893        -0.001920      0.002452      0.000815
      3.37649      2.15641      7.91991        -0.000236     -0.000810      0.000714
      3.55883     13.31969      1.02495        -0.000220      0.002937     -0.000758
      1.55479      9.72052      7.92612        -0.002206     -0.000580      0.001124
     12.67939      5.82610      1.03675        -0.001040      0.001587     -0.001393
     10.70974      2.20467      7.92745         0.004712      0.002278     -0.000776
     10.86982     13.35234      1.01240         0.003105      0.003609     -0.001662
      8.88567      9.66994      7.91829         0.001792      0.001381     -0.001865
      3.87743      1.35059      2.25779         0.002148     -0.001029     -0.002342
      1.79546     -2.28765      9.26474        -0.007513     -0.000323      0.000211
      2.10198      8.86839      2.27774         0.000046      0.003950     -0.002096
      0.12370      5.23717      9.16213         0.001991     -0.005275      0.001720
     11.22176      1.34979      2.29250         0.001406     -0.001160      0.005925
      9.29164     -2.30463      9.18295        -0.000243     -0.000426      0.001784
      9.41697      8.87070      2.28374         0.002864     -0.000134      0.000015
      7.44912      5.20187      9.16265        -0.001375      0.004694      0.003055
     -0.36018      2.53411      4.59730        -0.001870     -0.003726      0.001047
     -2.33800     -1.13317     11.46269        -0.001956     -0.001898      0.001596
     -2.20295     10.04440      4.58733        -0.001401     -0.011179     -0.001627
     -4.16480      6.37141     11.46645        -0.002099      0.000528     -0.002716
      6.97413      2.52507      4.61399         0.002176     -0.000636     -0.001395
      4.97222     -1.13891     11.47972         0.002015      0.001587     -0.004962
      5.17953     10.03798      4.59475        -0.002103     -0.004292      0.002336
      3.17212      6.38388     11.45418         0.000725      0.001721      0.001491
      5.02599      2.31687      0.09397         0.002269      0.001194     -0.001730
      3.08953     -1.44258      7.15399         0.003966      0.001158      0.002954
      3.22111      9.85414      0.08549        -0.001792      0.002072      0.000369
      1.23857      6.21817      6.96930         0.001505      0.001321      0.004280
     12.35545      2.31531      0.09996        -0.001702      0.002222      0.000040
     10.42829     -1.32571      6.99270        -0.000565      0.005631     -0.003915
     10.54946      9.83841      0.09547         0.008242      0.000549     -0.005094
      8.56249      6.19510      6.97084         0.001789     -0.000801      0.002361
     -1.47971      1.55623      6.78901         0.003100      0.000242      0.003474
     -3.46938     -2.10478     13.65917         0.001136     -0.001149     -0.005392
     -3.29521      9.06210      6.79048        -0.002137     -0.000431      0.003678
     -5.26926      5.39364     13.65943        -0.001253     -0.001806      0.001876
      5.84774      1.52726      6.79252         0.005066      0.002467      0.000657
      3.85324     -2.11362     13.67495         0.002588     -0.002223     -0.004105
      4.01695      9.07680      6.77703        -0.003465     -0.001033     -0.002621
      2.04977      5.40896     13.65239         0.002510      0.001084     -0.000963
      4.84926     -1.08384      2.04352        -0.004961      0.007717      0.005013
      2.83808     -4.71040      8.97536        -0.002551     -0.000855      0.003287
      3.04742      6.42755      2.09829         0.004693     -0.002480      0.000576
      1.07915      2.79200      8.97951        -0.001176      0.000927     -0.000609
     12.17523     -1.08787      2.09615         0.000694      0.000398     -0.001957
     10.19710     -4.76147      9.01111         0.002033      0.002785      0.000616
     10.37490      6.42909      2.10126         0.001552     -0.000481      0.002047
      8.40160      2.76083      9.01587         0.005380     -0.001615     -0.002527
     -1.30973      4.97798      4.76916        -0.010664      0.005409      0.002716
     -3.30354      1.29473     11.65172        -0.001604      0.001604     -0.006678
      0.44290     -2.54252      4.73661         0.000354     -0.005750     -0.002111
     -5.09649      8.82482     11.64265         0.004347     -0.007663     -0.006352
      6.00919      4.96017      4.78108         0.002061      0.002432     -0.001765
      4.02525      1.30483     11.65274        -0.003501      0.004043      0.000848
      4.27421     12.49894      4.77267        -0.003229      0.005052      0.005367
      2.22517      8.82303     11.65685         0.001348      0.000087     -0.002855
      3.79255     -0.23118      4.26296         0.000575     -0.002648      0.000723
      1.73096     -3.95002     11.22359        -0.000893      0.000710     -0.001478
      1.93505      7.26513      4.31474        -0.002428      0.000777      0.002070
     -0.04161      3.61931     11.19482         0.003005     -0.002486      0.000814
     11.05445     -0.26888      4.31699         0.000393      0.000338      0.000590
      9.05941     -3.91202     11.20807        -0.001677      0.001540      0.002213
      9.25827      7.26372      4.31838         0.001156     -0.001027      0.000734
      7.25976      3.60371     11.20786         0.002778     -0.000504      0.005948
     -0.18843      4.13580      2.55835         0.000046     -0.003000     -0.005125
     -2.16790      0.48854      9.43505        -0.001131     -0.002102     -0.001877
     -2.04871     11.62812      2.52877         0.005668     -0.005029      0.007037
     -3.97813      7.97095      9.43615        -0.002517     -0.000712     -0.004521
      7.12490      4.12720      2.56868         0.002027     -0.001021     -0.002025
      5.15321      0.46975      9.44473         0.001096     -0.003744     -0.001329
      5.36176     11.64055      2.55570         0.003244     -0.002622     -0.001041
      3.33995      8.01558      9.43223        -0.002438     -0.000088     -0.002739
      3.67897      3.87850      1.72399        -0.003184     -0.004008      0.000343
      1.67780      0.22783      8.61307        -0.005473     -0.002156     -0.001402
      1.87116     11.39142      1.72849        -0.003562     -0.002959      0.003689
     -0.11798      7.77015      8.60070        -0.003666     -0.003350      0.004107
     11.01201      3.87536      1.73320        -0.005467     -0.000180      0.002565
      9.08753      0.22908      8.63569        -0.004740      0.005903      0.003790
      9.20385     11.40023      1.71935        -0.002145      0.000185      0.004803
      7.21410      7.72757      8.62343        -0.000126     -0.002836      0.003139
     -0.13498      0.00723      5.15255         0.002230     -0.002661     -0.007914
     -2.13427     -3.65670     12.01092         0.000221      0.002858     -0.000537
     -1.94098      7.52558      5.14823        -0.000083      0.005425     -0.001794
     -3.94273      3.84209     12.01036         0.002658     -0.001778     -0.006440
      7.23102      0.00254      5.15577         0.001587     -0.004669     -0.001623
      5.18528     -3.66782     12.03466         0.001331     -0.004994     -0.001102
      5.37564      7.51165      5.16023         0.000136      0.000527      0.001298
      3.39773      3.85894     12.01596         0.004072     -0.002087      0.004523
      1.30830      4.55045      4.72769         0.002462     -0.001041     -0.000329
     -0.67918      0.89619     11.60419         0.001175      0.001696      0.003361
     -0.56031     12.07286      4.69023        -0.006389     -0.002399      0.005709
     -2.48068      8.37161     11.61370         0.001970     -0.001523     -0.001467
      8.63458      4.54687      4.72611         0.003742     -0.000284      0.003692
      6.64416      0.87735     11.61274         0.005452     -0.001976      0.000830
      6.87338     12.04092      4.72463         0.000173     -0.003994      0.004032
      4.84267      8.40095     11.60160        -0.004798     -0.004246     -0.003205
      2.22386     -0.68840      2.13930        -0.003801      0.005231     -0.002898
      0.21430     -4.34822      9.05936        -0.001738      0.005689     -0.000262
      0.43001      6.85250      2.14971        -0.001254      0.003309      0.002603
     -1.54084      3.21404      9.03093        -0.001031     -0.001725     -0.000502
      9.55557     -0.67378      2.14705         0.000395      0.002990     -0.000831
      7.58450     -4.30245      9.02108        -0.001341      0.001101      0.001334
      7.75349      6.84610      2.15829         0.008963      0.005511      0.005765
      5.77844      3.18711      9.03097         0.003416      0.006561      0.003347
      1.16826      1.77190      6.57669         0.001081     -0.001428     -0.002964
     -0.82378     -1.89149     13.44889        -0.007695      0.000896     -0.007376
     -0.65299      9.31379      6.56970         0.002655     -0.000179      0.003242
     -2.61844      5.59728     13.42611        -0.002149      0.002488     -0.005405
      8.49578      1.77004      6.60524         0.002981      0.003909     -0.000750
      6.49882     -1.89631     13.45647        -0.001593     -0.002534     -0.000272
      6.66817      9.27658      6.59698        -0.001148      0.000651      0.000378
      4.69108      5.63681     13.44344        -0.000318     -0.001369      0.000830
      2.37194      2.11767      0.28410         0.000554     -0.001764     -0.001914
      0.41672     -1.55516      7.16633        -0.001502     -0.005091      0.001546
      0.57457      9.62091      0.29543        -0.003269      0.002731      0.000542
     -1.40498      5.98377      7.18001        -0.000966     -0.006150     -0.000894
      9.70697      2.10281      0.30671        -0.004030      0.000809     -0.005644
      7.80303     -1.52910      7.19231         0.000473      0.001194      0.000437
      7.90083      9.62808      0.29759         0.002164     -0.001529     -0.003288
      5.91638      5.96403      7.18792         0.002198      0.001578      0.004920
      3.84866     -1.55893      5.49077        -0.005384     -0.001172     -0.010837
 -----------------------------------------------------------------------------------
    total drift:                                0.036082      0.076949      0.083544


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84845189 eV

  energy  without entropy=    -2156.84845189  energy(sigma->0) =    -2156.84845189

 d Force = 0.1562801E-04[ 0.626E-05, 0.250E-04]  d Energy = 0.1975939E-04-0.413E-05
 d Force =-0.2134667E+00[-0.213E+00,-0.213E+00]  d Ewald  =-0.2134666E+00-0.162E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.5809: real time      1.5876


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0200: real time      0.0698
    FEWALD:  cpu time      0.0108: real time      0.0109
    ORTHCH:  cpu time      0.6810: real time      0.6851
    POTLOK:  cpu time      1.5756: real time      1.5837
    EDDIAG:  cpu time     81.5472: real time     82.0222
    CHARGE:  cpu time      0.2243: real time      0.2257
 writing wavefunctions
     LOOP+:  cpu time   1651.6134: real time   1669.1269


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0553
    SETDIJ:  cpu time      1.5203: real time      1.5268
    TRIAL :  cpu time     83.7577: real time     84.1931
    CORREC:  cpu time     83.5075: real time     83.9158
    CHARGE:  cpu time      0.2261: real time      0.2271
    --------------------------------------------
      LOOP:  cpu time    169.0820: real time    169.9337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9052692E-02  (-0.7640137E-02)
 number of electron    1124.9999996 magnetization       3.0000002
 augmentation part      144.4807351 magnetization       2.2103135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.69197949
  -Hartree energ DENC   =    -27406.54818604
  -exchange      EXHF   =      4799.31427634
  -V(xc)+E(xc)   XCENC  =      1949.77276310
  PAW double counting   =    317153.64074302  -316323.09382748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.61707809
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83939848 eV

  energy without entropy =    -2156.83939848  energy(sigma->0) =    -2156.83939848
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0557
    SETDIJ:  cpu time      1.5240: real time      1.5293
    TRIAL :  cpu time     83.7809: real time     84.1910
    CORREC:  cpu time     83.6354: real time     84.0430
    CHARGE:  cpu time      0.2238: real time      0.2253
    --------------------------------------------
      LOOP:  cpu time    169.2207: real time    170.0564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7640140E-02  (-0.1253270E-02)
 number of electron    1124.9999996 magnetization       3.0000002
 augmentation part      144.4811675 magnetization       2.2103011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.69197949
  -Hartree energ DENC   =    -27406.39072605
  -exchange      EXHF   =      4799.30952524
  -V(xc)+E(xc)   XCENC  =      1949.77035549
  PAW double counting   =    317150.26898389  -316319.72203033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.77505752
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84703862 eV

  energy without entropy =    -2156.84703862  energy(sigma->0) =    -2156.84703862
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      1.8960: real time      1.9041
    SETDIJ:  cpu time      1.9457: real time      1.9537
    TRIAL :  cpu time     96.7417: real time     98.4488
    CORREC:  cpu time     83.5524: real time     83.9560
    CHARGE:  cpu time      0.2242: real time      0.2251
    --------------------------------------------
      LOOP:  cpu time    184.3736: real time    186.5043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1253270E-02  (-0.2081536E-03)
 number of electron    1124.9999996 magnetization       3.0000002
 augmentation part      144.4811260 magnetization       2.2102866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.69197949
  -Hartree energ DENC   =    -27406.45220523
  -exchange      EXHF   =      4799.31427509
  -V(xc)+E(xc)   XCENC  =      1949.77292685
  PAW double counting   =    317148.39772279  -316317.85290678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.72001528
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84829189 eV

  energy without entropy =    -2156.84829189  energy(sigma->0) =    -2156.84829189
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0553: real time      0.0556
    SETDIJ:  cpu time      1.5224: real time      1.5280
    TRIAL :  cpu time     83.6346: real time     84.0489
    CORREC:  cpu time     83.6718: real time     84.0938
    CHARGE:  cpu time      0.2239: real time      0.2249
    --------------------------------------------
      LOOP:  cpu time    169.1090: real time    169.9645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2081539E-03  (-0.4303189E-04)
 number of electron    1124.9999996 magnetization       3.0000002
 augmentation part      144.4810718 magnetization       2.2102875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.69197949
  -Hartree energ DENC   =    -27406.46619059
  -exchange      EXHF   =      4799.31413156
  -V(xc)+E(xc)   XCENC  =      1949.77292528
  PAW double counting   =    317148.46958810  -316317.92475658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.70610848
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84850004 eV

  energy without entropy =    -2156.84850004  energy(sigma->0) =    -2156.84850004
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0560: real time      0.0563
    SETDIJ:  cpu time      1.5228: real time      1.5285
    TRIAL :  cpu time     83.5260: real time     83.9410
    CORREC:  cpu time     83.6479: real time     84.0579
    CHARGE:  cpu time      0.2237: real time      0.2249
    --------------------------------------------
      LOOP:  cpu time    168.9776: real time    169.8213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4303176E-04  (-0.1076300E-04)
 number of electron    1124.9999996 magnetization       3.0000002
 augmentation part      144.4810885 magnetization       2.2102891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.69197949
  -Hartree energ DENC   =    -27406.46013702
  -exchange      EXHF   =      4799.31326840
  -V(xc)+E(xc)   XCENC  =      1949.77250009
  PAW double counting   =    317148.42518908  -316317.88036842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.71090587
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84854307 eV

  energy without entropy =    -2156.84854307  energy(sigma->0) =    -2156.84854307
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0546
    SETDIJ:  cpu time      1.5224: real time      1.5281
    TRIAL :  cpu time     83.5129: real time     83.9200
    CORREC:  cpu time     83.7578: real time     84.1658
    CHARGE:  cpu time      0.2233: real time      0.2243
    --------------------------------------------
      LOOP:  cpu time    169.0827: real time    169.9082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1076287E-04  (-0.3443309E-05)
 number of electron    1124.9999996 magnetization       3.0000002
 augmentation part      144.4811081 magnetization       2.2102874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.69197949
  -Hartree energ DENC   =    -27406.45728714
  -exchange      EXHF   =      4799.31311898
  -V(xc)+E(xc)   XCENC  =      1949.77242689
  PAW double counting   =    317148.35156294  -316317.80684644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.71343974
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84855384 eV

  energy without entropy =    -2156.84855384  energy(sigma->0) =    -2156.84855384
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0553
    SETDIJ:  cpu time      1.5236: real time      1.5293
    TRIAL :  cpu time     86.4326: real time     86.8648
    CORREC:  cpu time     83.5175: real time     83.9296
    CHARGE:  cpu time      0.2257: real time      0.2267
    --------------------------------------------
      LOOP:  cpu time    171.7554: real time    172.6189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3443277E-05  (-0.1528160E-05)
 number of electron    1124.9999996 magnetization       3.0000002
 augmentation part      144.4811170 magnetization       2.2102854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.69197949
  -Hartree energ DENC   =    -27406.46158793
  -exchange      EXHF   =      4799.31355741
  -V(xc)+E(xc)   XCENC  =      1949.77264297
  PAW double counting   =    317148.25634664  -316317.71159448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.70983257
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84855728 eV

  energy without entropy =    -2156.84855728  energy(sigma->0) =    -2156.84855728
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0560
    SETDIJ:  cpu time      1.5257: real time      1.5315
    TRIAL :  cpu time     84.0533: real time     84.4638
    CORREC:  cpu time     84.0513: real time     84.4677
    CHARGE:  cpu time      0.2236: real time      0.2246
    --------------------------------------------
      LOOP:  cpu time    169.9106: real time    170.7677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1528217E-05  (-0.7526211E-06)
 number of electron    1124.9999996 magnetization       3.0000002
 augmentation part      144.4811181 magnetization       2.2102837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.69197949
  -Hartree energ DENC   =    -27406.46195306
  -exchange      EXHF   =      4799.31358222
  -V(xc)+E(xc)   XCENC  =      1949.77265775
  PAW double counting   =    317148.20981042  -316317.66511964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.70944718
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84855881 eV

  energy without entropy =    -2156.84855881  energy(sigma->0) =    -2156.84855881
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0534: real time      0.0537
    SETDIJ:  cpu time      1.5236: real time      1.5293
    TRIAL :  cpu time     83.6411: real time     84.0572
    CORREC:  cpu time     83.5167: real time     83.9327
    EDDIAG:  cpu time     81.4433: real time     81.8591
    CHARGE:  cpu time      0.2220: real time      0.2229
    --------------------------------------------
      LOOP:  cpu time    250.4118: real time    251.6764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7528088E-06  (-0.3776659E-06)
 number of electron    1124.9999996 magnetization       3.0000002
 augmentation part      144.4811211 magnetization       2.2102832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.69197949
  -Hartree energ DENC   =    -27406.46083073
  -exchange      EXHF   =      4799.31349155
  -V(xc)+E(xc)   XCENC  =      1949.77260030
  PAW double counting   =    317148.19126138  -316317.64658880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.71037247
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84855956 eV

  energy without entropy =    -2156.84855956  energy(sigma->0) =    -2156.84855956
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9082


 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  -6.4501       2  -6.3485       3  -6.4360       4  -6.3642       5  -6.4151
       6  -6.3734       7  -6.3753       8  -6.3864       9  -6.4164      10  -6.3641
      11  -6.3884      12  -6.3634      13  -6.4150      14  -6.1812      15  -6.3971
      16  -6.4151      17 -69.3436      18 -69.4023      19 -69.3972      20 -69.3608
      21 -69.3961      22 -69.4020      23 -69.3805      24 -69.4130      25 -69.3844
      26 -69.4063      27 -69.3715      28 -69.4006      29 -69.3844      30 -69.4166
      31 -69.4220      32 -84.0318      33 -84.0465      34 -84.0265      35 -84.0437
      36 -84.0305      37 -84.0152      38 -84.0184      39 -84.0071      40 -84.0106
      41 -84.0293      42 -84.0239      43 -84.0145      44 -83.8768      45 -84.0178
      46 -84.0342      47 -84.0168      48 -83.9901      49 -83.9710      50 -84.0163
      51 -84.0288      52 -84.0246      53 -83.9585      54 -84.0087      55 -84.0214
      56 -84.0241      57 -84.0270      58 -84.0348      59 -84.0097      60 -84.0062
      61 -84.0005      62 -84.0257      63 -84.0167      64 -83.6883      65 -83.6318
      66 -83.6811      67 -83.6952      68 -83.6851      69 -83.6752      70 -83.6872
      71 -83.6724      72 -83.6871      73 -83.6662      74 -83.7029      75 -83.6857
      76 -83.6871      77 -83.6595      78 -83.6798      79 -83.6786      80 -64.7115
      81 -64.7596      82 -64.7553      83 -64.7533      84 -64.6457      85 -64.7613
      86 -64.7700      87 -64.7445      88 -64.7645      89 -64.7615      90 -64.7684
      91 -64.7478      92 -64.7608      93 -64.7515      94 -64.7583      95 -64.7415
      96 -65.5740      97 -65.5361      98 -65.5698      99 -65.5808     100 -65.5694
     101 -65.5663     102 -65.5656     103 -65.5700     104 -65.5779     105 -65.5605
     106 -65.6172     107 -65.5657     108 -65.5716     109 -65.5451     110 -65.5766
     111 -65.5765     112 -64.6390     113 -64.7005     114 -64.6452     115 -64.6434
     116 -64.6572     117 -64.6248     118 -64.6316     119 -64.6532     120 -64.6513
     121 -64.6547     122 -64.6512     123 -64.6514     124 -64.6384     125 -64.6281
     126 -64.6524     127 -64.6428     128 -65.4809     129 -65.4349     130 -65.4540
     131 -65.4605     132 -65.4445     133 -65.4345     134 -65.4519     135 -65.4375
     136 -65.4469     137 -65.4401     138 -65.4767     139 -65.4551     140 -65.4598
     141 -65.4353     142 -65.4230     143 -65.4388     144 -64.7034     145 -64.3771
     146 -64.4266     147 -64.4285     148 -64.4285     149 -64.4093     150 -64.4239
     151 -64.4131     152 -64.4283     153 -64.4091     154 -64.4658     155 -64.4220
     156 -64.4262     157 -64.3983     158 -64.4379     159 -64.4183     160 -65.4556
     161 -65.4710     162 -65.4443     163 -65.4312     164 -65.4417     165 -65.4350
     166 -65.4293     167 -65.4374     168 -65.4617     169 -65.4391     170 -65.4391
     171 -65.4287     172 -65.4070     173 -65.4182     174 -65.4471     175 -65.4370
     176 -64.3993     177 -64.3843     178 -64.6878     179 -64.4018     180 -64.3989
     181 -64.3796     182 -64.4056     183 -64.3929     184 -64.4560     185 -64.3731
     186 -64.3966     187 -64.3923     188 -64.3990     189 -64.3881     190 -64.3952
     191 -64.3882     192 -65.5370     193 -65.5344     194 -65.5222     195 -65.5263
     196 -65.5254     197 -65.5128     198 -65.5265     199 -65.5175     200 -65.5320
     201 -65.5691     202 -65.5263     203 -65.5175     204 -65.5230     205 -65.4524
     206 -65.5168     207 -65.5311     208 -41.6552



 E-fermi :  -0.8666     XC(G=0):  -6.7118     alpha+bet : -9.1957

 Fermi energy:        -1.5394139427

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7909      1.00000
      2     -23.7651      1.00000
      3     -23.7543      1.00000
      4     -23.7509      1.00000
      5     -23.6391      1.00000
      6     -23.6286      1.00000
      7     -23.6149      1.00000
      8     -23.6132      1.00000
      9     -23.3741      1.00000
     10     -23.3441      1.00000
     11     -23.3367      1.00000
     12     -23.3186      1.00000
     13     -23.3054      1.00000
     14     -23.2868      1.00000
     15     -23.2722      1.00000
     16     -23.2536      1.00000
     17     -23.0715      1.00000
     18     -23.0467      1.00000
     19     -23.0333      1.00000
     20     -23.0213      1.00000
     21     -23.0189      1.00000
     22     -23.0131      1.00000
     23     -23.0004      1.00000
     24     -22.9964      1.00000
     25     -22.9926      1.00000
     26     -22.9804      1.00000
     27     -22.9618      1.00000
     28     -22.9587      1.00000
     29     -22.6277      1.00000
     30     -22.5932      1.00000
     31     -22.5768      1.00000
     32     -22.5554      1.00000
     33     -22.4583      1.00000
     34     -22.3888      1.00000
     35     -22.3726      1.00000
     36     -22.3585      1.00000
     37     -22.3517      1.00000
     38     -22.3309      1.00000
     39     -22.3173      1.00000
     40     -22.3110      1.00000
     41     -22.3000      1.00000
     42     -22.2988      1.00000
     43     -22.2796      1.00000
     44     -22.2689      1.00000
     45     -21.8523      1.00000
     46     -21.8514      1.00000
     47     -21.8320      1.00000
     48     -21.8287      1.00000
     49     -21.8258      1.00000
     50     -21.8244      1.00000
     51     -21.8226      1.00000
     52     -21.8188      1.00000
     53     -21.8158      1.00000
     54     -21.8130      1.00000
     55     -21.8115      1.00000
     56     -21.8106      1.00000
     57     -21.8032      1.00000
     58     -21.8016      1.00000
     59     -21.7999      1.00000
     60     -21.7975      1.00000
     61     -21.7961      1.00000
     62     -21.7934      1.00000
     63     -21.7841      1.00000
     64     -21.7802      1.00000
     65     -21.7401      1.00000
     66     -21.5483      1.00000
     67     -21.5059      1.00000
     68     -21.4909      1.00000
     69     -21.4878      1.00000
     70     -21.4688      1.00000
     71     -21.4152      1.00000
     72     -21.4050      1.00000
     73     -21.3932      1.00000
     74     -21.3738      1.00000
     75     -21.3728      1.00000
     76     -21.3615      1.00000
     77     -21.3575      1.00000
     78     -21.3551      1.00000
     79     -21.3486      1.00000
     80     -21.2657      1.00000
     81     -21.2344      1.00000
     82     -21.1776      1.00000
     83     -21.1399      1.00000
     84     -21.1213      1.00000
     85     -21.1013      1.00000
     86     -21.0970      1.00000
     87     -21.0805      1.00000
     88     -21.0621      1.00000
     89     -21.0601      1.00000
     90     -21.0450      1.00000
     91     -21.0364      1.00000
     92     -21.0191      1.00000
     93     -21.0055      1.00000
     94     -20.9974      1.00000
     95     -20.9911      1.00000
     96     -20.9878      1.00000
     97     -20.9837      1.00000
     98     -20.9771      1.00000
     99     -20.9627      1.00000
    100     -20.9522      1.00000
    101     -20.9519      1.00000
    102     -20.9455      1.00000
    103     -20.9389      1.00000
    104     -20.9360      1.00000
    105     -20.9321      1.00000
    106     -20.9285      1.00000
    107     -20.9221      1.00000
    108     -20.9207      1.00000
    109     -20.9014      1.00000
    110     -20.8967      1.00000
    111     -20.8857      1.00000
    112     -20.8570      1.00000
    113     -20.7671      1.00000
    114     -20.7470      1.00000
    115     -20.7403      1.00000
    116     -20.7343      1.00000
    117     -20.7281      1.00000
    118     -20.7207      1.00000
    119     -20.7179      1.00000
    120     -20.7114      1.00000
    121     -20.6357      1.00000
    122     -20.5575      1.00000
    123     -20.5537      1.00000
    124     -20.5513      1.00000
    125     -20.5495      1.00000
    126     -20.5444      1.00000
    127     -20.5427      1.00000
    128     -20.5380      1.00000
    129     -13.7374      1.00000
    130     -13.7186      1.00000
    131     -13.7137      1.00000
    132     -13.7079      1.00000
    133     -13.7042      1.00000
    134     -13.7034      1.00000
    135     -13.6981      1.00000
    136     -13.6976      1.00000
    137     -13.6876      1.00000
    138     -13.6848      1.00000
    139     -13.6805      1.00000
    140     -13.6799      1.00000
    141     -13.6787      1.00000
    142     -13.6783      1.00000
    143     -13.6759      1.00000
    144     -13.6676      1.00000
    145     -13.6668      1.00000
    146     -13.6652      1.00000
    147     -13.6645      1.00000
    148     -13.6600      1.00000
    149     -13.6582      1.00000
    150     -13.6571      1.00000
    151     -13.6549      1.00000
    152     -13.6517      1.00000
    153     -13.6505      1.00000
    154     -13.6454      1.00000
    155     -13.6398      1.00000
    156     -13.6385      1.00000
    157     -13.6358      1.00000
    158     -13.6338      1.00000
    159     -13.6329      1.00000
    160     -13.6315      1.00000
    161     -13.6303      1.00000
    162     -13.6294      1.00000
    163     -13.6275      1.00000
    164     -13.6175      1.00000
    165     -13.6151      1.00000
    166     -13.6073      1.00000
    167     -13.6033      1.00000
    168     -13.5939      1.00000
    169     -13.5902      1.00000
    170     -13.5865      1.00000
    171     -13.5813      1.00000
    172     -13.5797      1.00000
    173     -13.5709      1.00000
    174     -13.4822      1.00000
    175     -13.4596      1.00000
    176     -13.4125      1.00000
    177     -11.7989      1.00000
    178     -11.6847      1.00000
    179     -11.6182      1.00000
    180     -11.5816      1.00000
    181     -11.1986      1.00000
    182     -11.1936      1.00000
    183     -11.0760      1.00000
    184     -11.0639      1.00000
    185     -11.0233      1.00000
    186     -10.9476      1.00000
    187     -10.9414      1.00000
    188     -10.8997      1.00000
    189     -10.8942      1.00000
    190     -10.8340      1.00000
    191     -10.7964      1.00000
    192     -10.7385      1.00000
    193     -10.3982      1.00000
    194     -10.3654      1.00000
    195     -10.3163      1.00000
    196     -10.3019      1.00000
    197     -10.2632      1.00000
    198     -10.2248      1.00000
    199     -10.1817      1.00000
    200     -10.1526      1.00000
    201     -10.0734      1.00000
    202     -10.0484      1.00000
    203     -10.0210      1.00000
    204     -10.0108      1.00000
    205      -9.4649      1.00000
    206      -9.2810      1.00000
    207      -9.1647      1.00000
    208      -9.1465      1.00000
    209      -9.1267      1.00000
    210      -9.1105      1.00000
    211      -9.0946      1.00000
    212      -9.0827      1.00000
    213      -9.0714      1.00000
    214      -9.0302      1.00000
    215      -9.0089      1.00000
    216      -8.9013      1.00000
    217      -8.8648      1.00000
    218      -8.7181      1.00000
    219      -8.6614      1.00000
    220      -8.6313      1.00000
    221      -8.5033      1.00000
    222      -8.4151      1.00000
    223      -8.3089      1.00000
    224      -8.2622      1.00000
    225      -8.2385      1.00000
    226      -8.2309      1.00000
    227      -8.2155      1.00000
    228      -8.2134      1.00000
    229      -8.1943      1.00000
    230      -8.1932      1.00000
    231      -8.1821      1.00000
    232      -8.1546      1.00000
    233      -8.1223      1.00000
    234      -8.1052      1.00000
    235      -8.0890      1.00000
    236      -8.0740      1.00000
    237      -8.0497      1.00000
    238      -8.0322      1.00000
    239      -8.0246      1.00000
    240      -8.0059      1.00000
    241      -7.9823      1.00000
    242      -7.9616      1.00000
    243      -7.9420      1.00000
    244      -7.9122      1.00000
    245      -7.8550      1.00000
    246      -7.8400      1.00000
    247      -7.8309      1.00000
    248      -7.7976      1.00000
    249      -7.7793      1.00000
    250      -7.7634      1.00000
    251      -7.7566      1.00000
    252      -7.7016      1.00000
    253      -7.6847      1.00000
    254      -7.6666      1.00000
    255      -7.6574      1.00000
    256      -7.6351      1.00000
    257      -7.5838      1.00000
    258      -7.3018      1.00000
    259      -7.1079      1.00000
    260      -7.0387      1.00000
    261      -7.0301      1.00000
    262      -7.0227      1.00000
    263      -7.0099      1.00000
    264      -7.0046      1.00000
    265      -6.9884      1.00000
    266      -6.9807      1.00000
    267      -6.9717      1.00000
    268      -6.9704      1.00000
    269      -6.9506      1.00000
    270      -6.8863      1.00000
    271      -6.8788      1.00000
    272      -6.8387      1.00000
    273      -6.8306      1.00000
    274      -6.8236      1.00000
    275      -6.8186      1.00000
    276      -6.8133      1.00000
    277      -6.8034      1.00000
    278      -6.7720      1.00000
    279      -6.7473      1.00000
    280      -6.6833      1.00000
    281      -6.6710      1.00000
    282      -6.6641      1.00000
    283      -6.6567      1.00000
    284      -6.6500      1.00000
    285      -6.6267      1.00000
    286      -6.6148      1.00000
    287      -6.6006      1.00000
    288      -6.5489      1.00000
    289      -6.5317      1.00000
    290      -6.5247      1.00000
    291      -6.5021      1.00000
    292      -6.4927      1.00000
    293      -6.4906      1.00000
    294      -6.4565      1.00000
    295      -6.4277      1.00000
    296      -6.4220      1.00000
    297      -6.4016      1.00000
    298      -6.3755      1.00000
    299      -6.3715      1.00000
    300      -6.3468      1.00000
    301      -6.3353      1.00000
    302      -6.3322      1.00000
    303      -6.3299      1.00000
    304      -6.2750      1.00000
    305      -6.2380      1.00000
    306      -6.2078      1.00000
    307      -6.1267      1.00000
    308      -6.1126      1.00000
    309      -6.0875      1.00000
    310      -6.0067      1.00000
    311      -5.9960      1.00000
    312      -5.9853      1.00000
    313      -5.9740      1.00000
    314      -5.9494      1.00000
    315      -5.8032      1.00000
    316      -5.7609      1.00000
    317      -5.6930      1.00000
    318      -5.6615      1.00000
    319      -5.6363      1.00000
    320      -5.6316      1.00000
    321      -5.6070      1.00000
    322      -5.5961      1.00000
    323      -5.5775      1.00000
    324      -5.5582      1.00000
    325      -5.5455      1.00000
    326      -5.5353      1.00000
    327      -5.5079      1.00000
    328      -5.4767      1.00000
    329      -5.4729      1.00000
    330      -5.4163      1.00000
    331      -5.3827      1.00000
    332      -5.3717      1.00000
    333      -5.3288      1.00000
    334      -5.2967      1.00000
    335      -5.2639      1.00000
    336      -5.2275      1.00000
    337      -5.2017      1.00000
    338      -5.1931      1.00000
    339      -5.1785      1.00000
    340      -5.1696      1.00000
    341      -5.1650      1.00000
    342      -5.1521      1.00000
    343      -5.1502      1.00000
    344      -5.1357      1.00000
    345      -5.1269      1.00000
    346      -5.1089      1.00000
    347      -5.0921      1.00000
    348      -5.0839      1.00000
    349      -5.0516      1.00000
    350      -5.0245      1.00000
    351      -5.0201      1.00000
    352      -5.0027      1.00000
    353      -4.9932      1.00000
    354      -4.9875      1.00000
    355      -4.9753      1.00000
    356      -4.9696      1.00000
    357      -4.9548      1.00000
    358      -4.9458      1.00000
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    360      -4.9111      1.00000
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    365      -4.8379      1.00000
    366      -4.8193      1.00000
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    368      -4.7994      1.00000
    369      -4.7842      1.00000
    370      -4.7637      1.00000
    371      -4.7432      1.00000
    372      -4.7337      1.00000
    373      -4.7168      1.00000
    374      -4.6927      1.00000
    375      -4.6880      1.00000
    376      -4.6798      1.00000
    377      -4.6725      1.00000
    378      -4.6684      1.00000
    379      -4.6534      1.00000
    380      -4.6407      1.00000
    381      -4.6332      1.00000
    382      -4.6289      1.00000
    383      -4.6058      1.00000
    384      -4.5989      1.00000
    385      -4.5875      1.00000
    386      -4.5841      1.00000
    387      -4.5715      1.00000
    388      -4.5557      1.00000
    389      -4.5328      1.00000
    390      -4.5092      1.00000
    391      -4.4963      1.00000
    392      -4.4556      1.00000
    393      -4.4452      1.00000
    394      -4.4253      1.00000
    395      -4.3909      1.00000
    396      -4.3875      1.00000
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    400      -4.3407      1.00000
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    404      -4.2510      1.00000
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    407      -4.2044      1.00000
    408      -4.1943      1.00000
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    410      -4.1509      1.00000
    411      -4.1367      1.00000
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    420      -4.0051      1.00000
    421      -3.9930      1.00000
    422      -3.9861      1.00000
    423      -3.9666      1.00000
    424      -3.9298      1.00000
    425      -3.9036      1.00000
    426      -3.8919      1.00000
    427      -3.8867      1.00000
    428      -3.8530      1.00000
    429      -3.8442      1.00000
    430      -3.8240      1.00000
    431      -3.8190      1.00000
    432      -3.8042      1.00000
    433      -3.7952      1.00000
    434      -3.7835      1.00000
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    436      -3.7518      1.00000
    437      -3.7451      1.00000
    438      -3.7410      1.00000
    439      -3.7276      1.00000
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    730      11.4374      0.00000
    731      11.4751      0.00000
    732      11.4853      0.00000
    733      11.4955      0.00000
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    736      11.5573      0.00000
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    767      11.9948      0.00000
    768      12.0062      0.00000
 Fermi energy:        -0.8665750679

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7900      1.00000
      2     -23.7642      1.00000
      3     -23.7529      1.00000
      4     -23.7506      1.00000
      5     -23.6390      1.00000
      6     -23.6272      1.00000
      7     -23.6145      1.00000
      8     -23.6117      1.00000
      9     -23.3727      1.00000
     10     -23.3430      1.00000
     11     -23.3353      1.00000
     12     -23.3179      1.00000
     13     -23.3040      1.00000
     14     -23.2854      1.00000
     15     -23.2710      1.00000
     16     -23.2527      1.00000
     17     -23.0696      1.00000
     18     -23.0461      1.00000
     19     -23.0311      1.00000
     20     -23.0210      1.00000
     21     -23.0183      1.00000
     22     -23.0129      1.00000
     23     -22.9994      1.00000
     24     -22.9954      1.00000
     25     -22.9922      1.00000
     26     -22.9784      1.00000
     27     -22.9612      1.00000
     28     -22.9562      1.00000
     29     -22.6256      1.00000
     30     -22.5922      1.00000
     31     -22.5746      1.00000
     32     -22.5549      1.00000
     33     -22.4568      1.00000
     34     -22.3878      1.00000
     35     -22.3711      1.00000
     36     -22.3581      1.00000
     37     -22.3499      1.00000
     38     -22.3298      1.00000
     39     -22.3160      1.00000
     40     -22.3096      1.00000
     41     -22.2993      1.00000
     42     -22.2976      1.00000
     43     -22.2781      1.00000
     44     -22.2677      1.00000
     45     -21.8525      1.00000
     46     -21.8510      1.00000
     47     -21.8331      1.00000
     48     -21.8285      1.00000
     49     -21.8259      1.00000
     50     -21.8237      1.00000
     51     -21.8222      1.00000
     52     -21.8187      1.00000
     53     -21.8157      1.00000
     54     -21.8129      1.00000
     55     -21.8114      1.00000
     56     -21.8104      1.00000
     57     -21.8032      1.00000
     58     -21.8015      1.00000
     59     -21.7997      1.00000
     60     -21.7974      1.00000
     61     -21.7958      1.00000
     62     -21.7924      1.00000
     63     -21.7828      1.00000
     64     -21.7801      1.00000
     65     -21.7373      1.00000
     66     -21.5464      1.00000
     67     -21.5050      1.00000
     68     -21.4896      1.00000
     69     -21.4857      1.00000
     70     -21.4674      1.00000
     71     -21.4145      1.00000
     72     -21.4044      1.00000
     73     -21.3926      1.00000
     74     -21.3736      1.00000
     75     -21.3722      1.00000
     76     -21.3614      1.00000
     77     -21.3574      1.00000
     78     -21.3547      1.00000
     79     -21.3485      1.00000
     80     -21.2595      1.00000
     81     -21.2207      1.00000
     82     -21.1530      1.00000
     83     -21.1362      1.00000
     84     -21.1187      1.00000
     85     -21.0939      1.00000
     86     -21.0825      1.00000
     87     -21.0710      1.00000
     88     -21.0555      1.00000
     89     -21.0521      1.00000
     90     -21.0376      1.00000
     91     -21.0160      1.00000
     92     -21.0079      1.00000
     93     -21.0016      1.00000
     94     -20.9946      1.00000
     95     -20.9858      1.00000
     96     -20.9837      1.00000
     97     -20.9806      1.00000
     98     -20.9673      1.00000
     99     -20.9604      1.00000
    100     -20.9516      1.00000
    101     -20.9496      1.00000
    102     -20.9420      1.00000
    103     -20.9376      1.00000
    104     -20.9321      1.00000
    105     -20.9297      1.00000
    106     -20.9235      1.00000
    107     -20.9134      1.00000
    108     -20.8986      1.00000
    109     -20.8903      1.00000
    110     -20.8859      1.00000
    111     -20.8812      1.00000
    112     -20.7495      1.00000
    113     -20.7410      1.00000
    114     -20.7358      1.00000
    115     -20.7285      1.00000
    116     -20.7212      1.00000
    117     -20.7182      1.00000
    118     -20.7170      1.00000
    119     -20.7120      1.00000
    120     -20.6798      1.00000
    121     -20.5764      1.00000
    122     -20.5575      1.00000
    123     -20.5537      1.00000
    124     -20.5513      1.00000
    125     -20.5495      1.00000
    126     -20.5444      1.00000
    127     -20.5427      1.00000
    128     -20.5379      1.00000
    129     -13.7373      1.00000
    130     -13.7187      1.00000
    131     -13.7137      1.00000
    132     -13.7079      1.00000
    133     -13.7042      1.00000
    134     -13.7034      1.00000
    135     -13.6981      1.00000
    136     -13.6977      1.00000
    137     -13.6876      1.00000
    138     -13.6848      1.00000
    139     -13.6805      1.00000
    140     -13.6799      1.00000
    141     -13.6787      1.00000
    142     -13.6783      1.00000
    143     -13.6759      1.00000
    144     -13.6676      1.00000
    145     -13.6668      1.00000
    146     -13.6649      1.00000
    147     -13.6645      1.00000
    148     -13.6600      1.00000
    149     -13.6581      1.00000
    150     -13.6571      1.00000
    151     -13.6551      1.00000
    152     -13.6517      1.00000
    153     -13.6505      1.00000
    154     -13.6454      1.00000
    155     -13.6397      1.00000
    156     -13.6385      1.00000
    157     -13.6358      1.00000
    158     -13.6338      1.00000
    159     -13.6329      1.00000
    160     -13.6315      1.00000
    161     -13.6303      1.00000
    162     -13.6294      1.00000
    163     -13.6275      1.00000
    164     -13.6174      1.00000
    165     -13.6151      1.00000
    166     -13.6073      1.00000
    167     -13.6033      1.00000
    168     -13.5939      1.00000
    169     -13.5902      1.00000
    170     -13.5865      1.00000
    171     -13.5813      1.00000
    172     -13.5797      1.00000
    173     -13.5709      1.00000
    174     -13.4818      1.00000
    175     -13.4588      1.00000
    176     -13.4118      1.00000
    177     -11.7967      1.00000
    178     -11.6815      1.00000
    179     -11.6138      1.00000
    180     -11.5767      1.00000
    181     -11.1962      1.00000
    182     -11.1908      1.00000
    183     -11.0680      1.00000
    184     -11.0635      1.00000
    185     -11.0200      1.00000
    186     -10.9422      1.00000
    187     -10.9356      1.00000
    188     -10.8963      1.00000
    189     -10.8903      1.00000
    190     -10.8286      1.00000
    191     -10.7911      1.00000
    192     -10.7307      1.00000
    193     -10.3893      1.00000
    194     -10.3587      1.00000
    195     -10.3127      1.00000
    196     -10.2938      1.00000
    197     -10.2606      1.00000
    198     -10.2224      1.00000
    199     -10.1784      1.00000
    200     -10.1465      1.00000
    201     -10.0645      1.00000
    202     -10.0426      1.00000
    203     -10.0133      1.00000
    204     -10.0088      1.00000
    205      -9.4608      1.00000
    206      -9.2731      1.00000
    207      -9.1458      1.00000
    208      -9.1374      1.00000
    209      -9.1188      1.00000
    210      -9.0902      1.00000
    211      -9.0825      1.00000
    212      -9.0791      1.00000
    213      -9.0694      1.00000
    214      -9.0199      1.00000
    215      -9.0041      1.00000
    216      -8.8885      1.00000
    217      -8.8495      1.00000
    218      -8.7042      1.00000
    219      -8.6532      1.00000
    220      -8.6251      1.00000
    221      -8.4813      1.00000
    222      -8.4072      1.00000
    223      -8.3065      1.00000
    224      -8.2598      1.00000
    225      -8.2323      1.00000
    226      -8.2214      1.00000
    227      -8.2144      1.00000
    228      -8.2013      1.00000
    229      -8.1935      1.00000
    230      -8.1828      1.00000
    231      -8.1791      1.00000
    232      -8.1521      1.00000
    233      -8.1046      1.00000
    234      -8.0922      1.00000
    235      -8.0813      1.00000
    236      -8.0683      1.00000
    237      -8.0413      1.00000
    238      -8.0171      1.00000
    239      -7.9987      1.00000
    240      -7.9646      1.00000
    241      -7.9547      1.00000
    242      -7.9512      1.00000
    243      -7.8935      1.00000
    244      -7.8398      1.00000
    245      -7.8341      1.00000
    246      -7.7959      1.00000
    247      -7.7865      1.00000
    248      -7.7710      1.00000
    249      -7.7580      1.00000
    250      -7.6977      1.00000
    251      -7.6833      1.00000
    252      -7.6654      1.00000
    253      -7.6549      1.00000
    254      -7.6368      1.00000
    255      -7.5948      1.00000
    256      -7.2088      1.00000
    257      -7.0399      1.00000
    258      -7.0325      1.00000
    259      -7.0222      1.00000
    260      -7.0121      1.00000
    261      -7.0017      1.00000
    262      -6.9916      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
-14.253  -0.001  -0.016 -13.506  -0.001  -0.014   0.000   0.001
 -0.001 -14.269  -0.004  -0.001 -13.521  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.276  -0.014  -0.003 -13.528   0.001   0.001
-13.506  -0.001  -0.014 -12.794  -0.001  -0.013   0.000   0.001
 -0.001 -13.521  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.528  -0.013  -0.003 -12.814   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.253  -0.001  -0.016 -13.506  -0.001  -0.014   0.000   0.001
 -0.001 -14.269  -0.004  -0.001 -13.521  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.276  -0.014  -0.003 -13.528   0.001   0.001
-13.506  -0.001  -0.014 -12.794  -0.001  -0.013   0.000   0.001
 -0.001 -13.521  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.528  -0.013  -0.003 -12.814   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.879   0.052  -0.152  -0.833  -0.055   0.137   0.019   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.052   2.756  -0.025  -0.055  -0.726   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.152  -0.025   2.624   0.137   0.021  -0.600   0.023   0.004  -0.008  -0.005  -0.010  -0.027   0.009
 -0.833  -0.055   0.137   0.790   0.058  -0.120  -0.028   0.001  -0.007  -0.002  -0.015   0.004   0.006
 -0.055  -0.726   0.021   0.058   0.701  -0.016   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.137   0.021  -0.600  -0.120  -0.016   0.581  -0.035   0.001   0.008   0.004   0.008   0.023  -0.006
  0.019  -0.052   0.023  -0.028   0.077  -0.035   0.183  -0.006  -0.008   0.004   0.001  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.008  -0.007   0.005   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.001   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.006   0.010  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.012
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.010
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.022
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.409   0.476   0.000   0.884
   19        0.408   0.475   0.000   0.884
   20        0.410   0.479   0.000   0.889
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.477   0.000   0.886
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.478   0.000   0.887
   27        0.410   0.478   0.000   0.888
   28        0.408   0.475   0.000   0.884
   29        0.409   0.476   0.000   0.885
   30        0.408   0.475   0.000   0.883
   31        0.407   0.473   0.000   0.880
   32        0.670   1.045   0.000   1.714
   33        0.669   1.043   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.668   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.714
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.044   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.670   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.045   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.046   0.000   1.717
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.671   1.045   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.714
   63        0.671   1.044   0.000   1.715
   64        0.675   1.050   0.000   1.725
   65        0.673   1.047   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.043   0.000   1.714
   76        0.672   1.043   0.000   1.715
   77        0.672   1.044   0.000   1.716
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.707   0.000   5.259
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.292
   97        1.553   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.736   0.000   5.287
  108        1.551   3.735   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.734   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.552   3.706   0.000   5.258
  115        1.552   3.706   0.000   5.258
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.259
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.706   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.754   0.000   5.304
  131        1.550   3.752   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.635   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.244
  153        1.553   3.691   0.000   5.244
  154        1.554   3.692   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.693   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.734   0.000   5.288
  162        1.555   3.733   0.000   5.288
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.288
  165        1.555   3.734   0.000   5.289
  166        1.555   3.734   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.253
  177        1.554   3.699   0.000   5.253
  178        1.557   3.641   0.000   5.198
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.253
  184        1.554   3.699   0.000   5.253
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.554   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.741   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.553   3.744   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.690   5.980   7.124
--------------------------------------------------
tot        237.901 629.239   6.423 873.562



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.063
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000   0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206       -0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.197   2.644   2.880

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    153.1174: real time    153.8753
    FORNL :  cpu time      0.6585: real time      0.6614
    STRESS:  cpu time      2.0510: real time      2.0603
    FORCOR:  cpu time      0.0314: real time      0.0315
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14294.07777-13304.28662-14466.98950   380.05045  -310.92584   959.48253
  Hartree  8857.58259  9797.12031  8751.75862   245.45694  -204.89252   752.85628
  E(xc)   -3237.63727 -3234.04412 -3237.08717    -1.08747     0.18875     0.07549
  Local  -10624.27421-12528.43619-10330.58658  -627.63908   517.51299 -1709.18033
  n-local  -222.09991  -279.16164  -247.50362    13.73744    -0.60507    -1.51027
  augment   747.41101   752.23420   751.03178    -2.14082     0.32664    -0.55474
  Kinetic 19503.66016 19513.82081 19523.62394    -1.49994    13.83158    -1.43428
  Fock    -3108.65643 -3103.06555 -3108.40602    -1.15395    -1.16793     0.33530
  -------------------------------------------------------------------------------------
  Total     -78.18535   -85.91234   -64.25207     5.72356    14.26859     0.06999
  in kB     -41.33196   -45.41676   -33.96626     3.02571     7.54296     0.03700
  external pressure =      -40.24 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
 -----------------------------------------------------------------------------------------------
   0.463E+01 -.229E+02 0.347E+02   -.489E+01 0.227E+02 -.342E+02   0.205E+00 0.167E+00 -.402E+00
   -.110E+01 -.140E+02 0.244E+02   0.793E+00 0.136E+02 -.239E+02   0.242E+00 0.323E+00 -.340E+00
   -.597E+01 0.127E+02 0.435E+02   0.583E+01 -.131E+02 -.428E+02   0.103E+00 0.310E+00 -.517E+00
   0.114E+01 -.119E+02 0.365E+02   -.141E+01 0.115E+02 -.359E+02   0.209E+00 0.309E+00 -.454E+00
   0.107E+01 -.122E+02 0.364E+02   -.135E+01 0.119E+02 -.359E+02   0.211E+00 0.247E+00 -.437E+00
   0.362E+01 -.726E+01 0.299E+02   -.390E+01 0.695E+01 -.293E+02   0.212E+00 0.243E+00 -.435E+00
   0.554E+01 -.526E+01 0.352E+02   -.585E+01 0.493E+01 -.347E+02   0.247E+00 0.262E+00 -.438E+00
   0.296E+01 -.924E+01 0.341E+02   -.326E+01 0.893E+01 -.335E+02   0.242E+00 0.251E+00 -.435E+00
   0.907E+00 0.588E+01 -.338E+02   -.682E+00 -.552E+01 0.332E+02   -.177E+00 -.286E+00 0.481E+00
   0.300E+00 0.104E+02 -.346E+02   -.816E-01 -.100E+02 0.340E+02   -.169E+00 -.243E+00 0.439E+00
   -.377E+01 0.151E+02 -.338E+02   0.401E+01 -.147E+02 0.332E+02   -.185E+00 -.266E+00 0.476E+00
   -.184E+01 0.959E+01 -.315E+02   0.213E+01 -.925E+01 0.310E+02   -.225E+00 -.256E+00 0.424E+00
   -.532E+01 0.395E+01 -.311E+02   0.563E+01 -.363E+01 0.305E+02   -.241E+00 -.250E+00 0.444E+00
   -.168E+02 0.209E+02 -.708E+02   0.168E+02 -.204E+02 0.698E+02   0.210E-02 -.393E+00 0.808E+00
   -.375E+00 0.125E+02 -.352E+02   0.693E+00 -.122E+02 0.346E+02   -.245E+00 -.274E+00 0.450E+00
   -.322E+01 0.710E+01 -.327E+02   0.348E+01 -.676E+01 0.322E+02   -.208E+00 -.261E+00 0.422E+00
   -.168E+02 -.368E+01 -.639E+01   0.158E+02 0.343E+01 0.553E+01   0.112E+01 0.286E+00 0.880E+00
   -.142E+02 -.745E+01 -.546E+01   0.133E+02 0.669E+01 0.464E+01   0.970E+00 0.853E+00 0.857E+00
   -.139E+02 -.697E+01 -.557E+01   0.131E+02 0.616E+01 0.482E+01   0.900E+00 0.896E+00 0.783E+00
   -.114E+02 -.787E+01 -.236E+01   0.110E+02 0.709E+01 0.185E+01   0.452E+00 0.866E+00 0.514E+00
   -.128E+02 -.694E+01 -.684E+01   0.120E+02 0.626E+01 0.595E+01   0.889E+00 0.758E+00 0.921E+00
   -.139E+02 -.666E+01 -.502E+01   0.130E+02 0.589E+01 0.417E+01   0.933E+00 0.857E+00 0.886E+00
   -.137E+02 -.700E+01 -.524E+01   0.127E+02 0.625E+01 0.451E+01   0.100E+01 0.847E+00 0.759E+00
   0.144E+02 0.770E+01 0.557E+01   -.135E+02 -.694E+01 -.470E+01   -.932E+00 -.853E+00 -.905E+00
   0.136E+02 0.567E+01 0.556E+01   -.127E+02 -.490E+01 -.478E+01   -.894E+00 -.857E+00 -.805E+00
   0.155E+02 0.627E+01 0.100E+02   -.147E+02 -.561E+01 -.932E+01   -.835E+00 -.737E+00 -.724E+00
   0.146E+02 0.102E+02 0.636E+01   -.137E+02 -.931E+01 -.544E+01   -.903E+00 -.101E+01 -.964E+00
   0.139E+02 0.719E+01 0.451E+01   -.130E+02 -.643E+01 -.378E+01   -.994E+00 -.847E+00 -.758E+00
   0.130E+02 0.127E+01 0.252E+01   -.121E+02 -.569E+00 -.168E+01   -.961E+00 -.780E+00 -.871E+00
   0.136E+02 0.751E+01 0.541E+01   -.127E+02 -.673E+01 -.471E+01   -.977E+00 -.858E+00 -.721E+00
   0.134E+02 0.915E+01 0.343E+01   -.124E+02 -.849E+01 -.263E+01   -.101E+01 -.725E+00 -.835E+00
   -.216E+02 -.144E+02 -.217E+02   0.236E+02 0.146E+02 0.212E+02   -.199E+01 -.222E+00 0.568E+00
   -.184E+02 -.180E+02 -.237E+02   0.205E+02 0.184E+02 0.229E+02   -.209E+01 -.362E+00 0.806E+00
   -.254E+02 -.116E+02 -.160E+02   0.274E+02 0.119E+02 0.155E+02   -.193E+01 -.241E+00 0.557E+00
   -.218E+02 -.656E+01 -.248E+02   0.239E+02 0.677E+01 0.242E+02   -.205E+01 -.212E+00 0.682E+00
   -.208E+02 -.122E+02 -.218E+02   0.228E+02 0.124E+02 0.211E+02   -.198E+01 -.220E+00 0.745E+00
   -.209E+02 -.147E+02 -.196E+02   0.230E+02 0.151E+02 0.190E+02   -.202E+01 -.383E+00 0.591E+00
   -.191E+02 -.134E+02 -.192E+02   0.211E+02 0.137E+02 0.185E+02   -.200E+01 -.275E+00 0.717E+00
   -.194E+02 -.108E+02 -.203E+02   0.215E+02 0.111E+02 0.197E+02   -.207E+01 -.334E+00 0.651E+00
   0.269E+02 0.813E+01 0.190E+02   -.295E+02 -.872E+01 -.186E+02   0.251E+01 0.576E+00 -.430E+00
   0.223E+02 0.130E+02 0.212E+02   -.243E+02 -.132E+02 -.204E+02   0.200E+01 0.220E+00 -.844E+00
   0.212E+02 0.144E+02 0.217E+02   -.232E+02 -.147E+02 -.211E+02   0.198E+01 0.280E+00 -.660E+00
   0.206E+02 0.141E+02 0.198E+02   -.226E+02 -.143E+02 -.193E+02   0.199E+01 0.238E+00 -.535E+00
   -.280E+00 0.108E+02 0.254E+02   -.271E+01 -.116E+02 -.243E+02   0.293E+01 0.724E+00 -.116E+01
   0.210E+02 0.121E+02 0.198E+02   -.230E+02 -.124E+02 -.193E+02   0.191E+01 0.276E+00 -.609E+00
   0.209E+02 0.118E+02 0.214E+02   -.229E+02 -.120E+02 -.207E+02   0.200E+01 0.254E+00 -.680E+00
   0.209E+02 0.130E+02 0.202E+02   -.230E+02 -.133E+02 -.195E+02   0.203E+01 0.310E+00 -.685E+00
   -.855E+01 0.454E+01 -.272E+02   0.110E+02 -.467E+01 0.246E+02   -.243E+01 0.119E+00 0.258E+01
   0.721E+01 0.213E+01 -.403E+02   -.403E+01 -.267E+01 0.377E+02   -.313E+01 0.530E+00 0.257E+01
   -.105E+02 0.132E+02 -.287E+02   0.129E+02 -.129E+02 0.259E+02   -.228E+01 -.319E+00 0.271E+01
   -.100E+02 0.101E+02 -.307E+02   0.123E+02 -.985E+01 0.277E+02   -.223E+01 -.255E+00 0.299E+01
   -.936E+01 0.829E+01 -.296E+02   0.116E+02 -.809E+01 0.268E+02   -.221E+01 -.201E+00 0.275E+01
   -.142E+02 0.870E+01 -.339E+02   0.160E+02 -.856E+01 0.306E+02   -.173E+01 -.144E+00 0.336E+01
   -.731E+01 0.112E+02 -.293E+02   0.967E+01 -.110E+02 0.264E+02   -.230E+01 -.260E+00 0.286E+01
   -.876E+01 0.109E+02 -.282E+02   0.110E+02 -.106E+02 0.254E+02   -.222E+01 -.378E+00 0.272E+01
   0.124E+02 -.145E+02 0.307E+02   -.147E+02 0.142E+02 -.278E+02   0.228E+01 0.298E+00 -.284E+01
   0.102E+02 -.101E+02 0.267E+02   -.125E+02 0.987E+01 -.240E+02   0.225E+01 0.216E+00 -.269E+01
   0.968E+01 -.425E+01 0.301E+02   -.121E+02 0.378E+01 -.272E+02   0.234E+01 0.475E+00 -.291E+01
   0.912E+01 -.100E+02 0.311E+02   -.114E+02 0.971E+01 -.284E+02   0.228E+01 0.305E+00 -.266E+01
   0.379E+01 -.182E+02 0.294E+02   -.610E+01 0.176E+02 -.267E+02   0.227E+01 0.510E+00 -.270E+01
   0.870E+01 -.890E+01 0.279E+02   -.111E+02 0.866E+01 -.251E+02   0.231E+01 0.242E+00 -.280E+01
   0.945E+01 -.708E+01 0.301E+02   -.116E+02 0.684E+01 -.272E+02   0.214E+01 0.241E+00 -.278E+01
   0.918E+01 -.102E+02 0.307E+02   -.114E+02 0.994E+01 -.277E+02   0.218E+01 0.317E+00 -.291E+01
   0.304E+01 -.256E+02 0.585E+01   -.610E+01 0.238E+02 -.370E+01   0.300E+01 0.171E+01 -.212E+01
   -.258E+01 -.129E+02 -.166E+02   -.977E+00 0.110E+02 0.189E+02   0.351E+01 0.187E+01 -.232E+01
   -.152E+01 -.183E+02 -.140E+02   -.190E+01 0.162E+02 0.160E+02   0.336E+01 0.206E+01 -.195E+01
   -.167E+01 -.211E+02 -.132E+02   -.193E+01 0.188E+02 0.152E+02   0.355E+01 0.225E+01 -.204E+01
   -.951E+00 -.213E+02 -.129E+02   -.242E+01 0.191E+02 0.149E+02   0.331E+01 0.213E+01 -.195E+01
   0.562E+00 -.185E+02 -.148E+02   -.394E+01 0.163E+02 0.168E+02   0.332E+01 0.216E+01 -.202E+01
   -.543E+00 -.178E+02 -.130E+02   -.296E+01 0.157E+02 0.151E+02   0.345E+01 0.210E+01 -.203E+01
   -.116E+00 -.212E+02 -.132E+02   -.331E+01 0.191E+02 0.153E+02   0.337E+01 0.214E+01 -.199E+01
   0.228E+01 0.187E+02 0.144E+02   0.120E+01 -.165E+02 -.164E+02   -.342E+01 -.210E+01 0.196E+01
   0.265E+00 0.184E+02 0.120E+02   0.315E+01 -.162E+02 -.140E+02   -.335E+01 -.220E+01 0.199E+01
   0.143E+02 0.328E+02 0.232E+02   -.110E+02 -.304E+02 -.252E+02   -.318E+01 -.238E+01 0.189E+01
   0.762E+00 0.194E+02 0.132E+02   0.269E+01 -.175E+02 -.152E+02   -.339E+01 -.188E+01 0.200E+01
   -.117E+00 0.175E+02 0.149E+02   0.358E+01 -.154E+02 -.170E+02   -.340E+01 -.209E+01 0.201E+01
   0.779E+00 0.190E+02 0.947E+01   0.272E+01 -.168E+02 -.115E+02   -.344E+01 -.211E+01 0.204E+01
   -.203E+01 0.239E+02 0.171E+02   0.527E+01 -.216E+02 -.189E+02   -.319E+01 -.231E+01 0.178E+01
   0.991E+00 0.199E+02 0.144E+02   0.241E+01 -.176E+02 -.164E+02   -.334E+01 -.226E+01 0.194E+01
   0.698E+02 0.664E+02 -.186E+02   -.827E+02 -.791E+02 0.257E+02   0.105E+02 0.103E+02 -.583E+01
   0.666E+02 0.674E+02 -.187E+02   -.794E+02 -.801E+02 0.250E+02   0.104E+02 0.103E+02 -.512E+01
   0.658E+02 0.693E+02 -.157E+02   -.786E+02 -.819E+02 0.221E+02   0.104E+02 0.102E+02 -.521E+01
   0.654E+02 0.690E+02 -.187E+02   -.783E+02 -.817E+02 0.251E+02   0.104E+02 0.103E+02 -.526E+01
   -.265E+02 0.924E+02 -.339E+02   0.104E+02 -.105E+03 0.415E+02   0.132E+02 0.105E+02 -.619E+01
   0.631E+02 0.672E+02 -.188E+02   -.757E+02 -.799E+02 0.254E+02   0.102E+02 0.104E+02 -.533E+01
   0.655E+02 0.656E+02 -.177E+02   -.784E+02 -.782E+02 0.241E+02   0.105E+02 0.103E+02 -.522E+01
   0.656E+02 0.684E+02 -.196E+02   -.786E+02 -.810E+02 0.261E+02   0.105E+02 0.102E+02 -.531E+01
   -.666E+02 -.686E+02 0.149E+02   0.795E+02 0.811E+02 -.212E+02   -.105E+02 -.102E+02 0.516E+01
   -.643E+02 -.773E+02 0.141E+02   0.773E+02 0.895E+02 -.205E+02   -.105E+02 -.990E+01 0.527E+01
   -.697E+02 -.662E+02 0.184E+02   0.827E+02 0.785E+02 -.246E+02   -.106E+02 -.998E+01 0.507E+01
   -.692E+02 -.554E+02 0.846E+01   0.821E+02 0.679E+02 -.145E+02   -.104E+02 -.102E+02 0.492E+01
   -.649E+02 -.653E+02 0.168E+02   0.778E+02 0.779E+02 -.232E+02   -.104E+02 -.102E+02 0.521E+01
   -.650E+02 -.731E+02 0.211E+02   0.777E+02 0.863E+02 -.277E+02   -.103E+02 -.108E+02 0.537E+01
   -.622E+02 -.712E+02 0.237E+02   0.749E+02 0.841E+02 -.304E+02   -.103E+02 -.105E+02 0.549E+01
   -.634E+02 -.644E+02 0.198E+02   0.763E+02 0.769E+02 -.266E+02   -.104E+02 -.102E+02 0.553E+01
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 -----------------------------------------------------------------------------------------------
   0.176E+01 -.229E+01 0.302E+01   -.217E-12 -.483E-12 0.282E-12   -.143E+01 0.206E+01 -.251E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60179      2.63961      4.98929         0.004130      0.000573     -0.001981
      1.59311     -1.05101     11.89601         0.000422     -0.000884      0.000586
      1.79977     10.14769      5.01443         0.000067     -0.001836      0.003903
     -0.18841      6.46933     11.88472         0.002335      0.000696     -0.002182
     10.91305      2.61411      5.00893         0.000318      0.001266      0.000866
      8.92572     -1.03931     11.88202        -0.000476      0.001213     -0.001023
      9.10214     10.11897      5.01757         0.000289      0.004111     -0.000678
      7.11915      6.48111     11.86592         0.001111      0.003098      0.000133
     -0.05217      1.26640      1.86175        -0.000065     -0.002546      0.002387
     -2.02210     -2.40554      8.75782        -0.000158     -0.000066      0.000849
     -1.86168      8.76583      1.86457        -0.000817     -0.002869     -0.000036
     -3.82627      5.12396      8.74948         0.000360     -0.002631      0.001185
      7.28030      1.24642      1.88882        -0.000398     -0.000252      0.000389
      5.31389     -2.36631      8.72351         0.000942     -0.001481     -0.000511
      5.48260      8.77700      1.86622         0.000457      0.001476      0.000138
      3.48534      5.11999      8.75478        -0.000469     -0.000536      0.000443
      1.85976     -5.26916     12.34231        -0.000687     -0.006664     -0.006249
      2.04215      5.94982      5.45271         0.003053      0.000555      0.001003
      0.05868      2.29469     12.32557         0.007101     -0.003676     -0.002138
     11.18674     -1.58431      5.45334         0.005775      0.003857      0.000591
      9.17869     -5.23869     12.33067         0.000333     -0.001698      0.000351
      9.36989      5.94451      5.45228         0.004153     -0.003867     -0.003620
      7.37882      2.27748     12.33322         0.003999      0.002355      0.001253
     -0.30320      5.45394      1.42220        -0.003436      0.000437     -0.000601
     -2.27732      1.81472      8.31010         0.001667      0.001170      0.002851
     -2.12280     12.95886      1.40588         0.002631      0.002176     -0.002074
     -4.10246      9.29585      8.31102        -0.001778     -0.000664     -0.002361
      7.01746      5.44719      1.43399        -0.001612     -0.001607     -0.002104
      5.04303      1.78673      8.31048        -0.000851     -0.000802      0.000877
      5.22641     12.95907      1.42148         0.000485      0.005002     -0.001763
      3.22486      9.34140      8.30425        -0.002425     -0.000239     -0.001016
      3.82994      5.38904      1.16255        -0.001862     -0.004450     -0.005562
      1.84949      1.73576      8.04943        -0.003041      0.000492     -0.000882
      2.03394     12.89023      1.13977        -0.007492     -0.000038      0.003892
      0.02879      9.28624      8.04504        -0.000358     -0.004058      0.001665
     11.15687      5.38579      1.16728        -0.000701      0.001262      0.001624
      9.19553      1.74181      8.06913         0.004284      0.003217      0.000283
      9.34943     12.90983      1.15397         0.003284      0.003639     -0.001644
      7.36336      9.23884      8.06172         0.001649     -0.001215      0.002625
     -0.29162     -1.50417      5.70905        -0.001689     -0.003694     -0.000711
     -2.28174     -5.16839     12.57142         0.006350     -0.000103     -0.004391
     -2.09130      6.01420      5.70979        -0.004468      0.006981      0.003854
     -4.08564      2.33576     12.58447         0.003115      0.003154     -0.000868
      7.11067     -1.50652      5.72990        -0.010231      0.000414      0.006125
      5.04482     -5.17854     12.59722        -0.000240     -0.000103     -0.001999
      5.22858      6.00001      5.71869         0.002171     -0.000410      0.003340
      3.24612      2.35005     12.58464        -0.006158      0.000460      0.000755
      3.77015      2.41150      1.04514         0.000724     -0.004909      0.001872
      1.76864     -1.27283      8.00891         0.008312     -0.002869     -0.001279
      1.97406      9.92116      1.05478        -0.000225      0.000043     -0.001871
     -0.00729      6.29434      7.93955        -0.001670     -0.002836      0.003173
     11.10592      2.40191      1.06627        -0.000837     -0.004636      0.000229
      9.18679     -1.24149      7.96576         0.002386      0.002727      0.001405
      9.29997      9.92451      1.05944         0.005339     -0.000724     -0.001406
      7.31861      6.26070      7.94466        -0.000461     -0.000985      0.001880
     -0.23418      1.47980      5.81949         0.000039     -0.000719     -0.000262
     -2.22434     -2.18686     12.68711        -0.000151      0.000517     -0.006499
     -2.05264      8.99719      5.81596        -0.001529      0.002885      0.000468
     -4.02988      5.31219     12.68207        -0.003858      0.001305      0.000650
      7.10324      1.46724      5.83353         0.003327     -0.003965     -0.002398
      5.09568     -2.19441     12.70108         0.002413     -0.000650     -0.005154
      5.27579      8.98642      5.82327        -0.000955     -0.002281      0.002501
      3.29540      5.33227     12.68136        -0.003595      0.001648      0.001400
      3.64036     -0.21144      2.67293        -0.002295      0.006171     -0.001233
      1.61318     -3.87108      9.63953         0.002890     -0.001478     -0.002719
      1.83863      7.31368      2.72326         0.000235      0.004912     -0.002514
     -0.13286      3.67731      9.60312         0.000052     -0.002784     -0.000392
     10.96231     -0.21017      2.72540        -0.001504     -0.001576     -0.001291
      8.99042     -3.85806      9.61563         0.003858      0.001881      0.001551
      9.16264      7.31251      2.72647         0.007184      0.003144      0.003463
      7.18214      3.64927      9.61560         0.005948      0.003637      0.004292
     -0.09903      4.08984      4.15047        -0.006030      0.001411      0.003120
     -2.08282      0.42618     11.02614         0.003795     -0.003297     -0.002407
     -1.96575     11.59561      4.11906        -0.007598     -0.004094      0.008155
     -3.89026      7.92597     11.02828         0.003353     -0.003355     -0.002144
      7.22539      4.07955      4.16004         0.001191      0.000611      0.001555
      5.23698      0.41610     11.03592         0.003014      0.003480     -0.000621
      5.46217     11.59040      4.14784        -0.003039      0.000320      0.000816
      3.43427      7.94526     11.02277        -0.002005      0.000036     -0.002139
     -1.80682     -1.94314      5.85608         0.000454     -0.002950      0.005537
     -3.80226     -5.61222     12.70373        -0.003498     -0.001201      0.001882
     -3.61369      5.57460      5.83909        -0.001045     -0.000627      0.002406
     -5.60683      1.89484     12.71900        -0.001480      0.001218     -0.000309
      5.60544     -1.96547      5.91759         0.003832     -0.004132     -0.001537
      3.52689     -5.63333     12.73189        -0.000620     -0.002642     -0.000192
      3.70515      5.56268      5.84564         0.001209      0.000722     -0.001517
      1.72280      1.91587     12.71749        -0.010996      0.001069     -0.004722
      5.35310      5.82651      1.03886         0.002673      0.003302      0.001451
      3.37651      2.15613      7.91994         0.001886      0.000706     -0.001969
      3.55903     13.31964      1.02485         0.003611      0.003566     -0.000140
      1.55472      9.72031      7.92601        -0.004489     -0.000362      0.004257
     12.67935      5.82604      1.03657         0.000505      0.001786     -0.001431
     10.70995      2.20455      7.92742        -0.003173      0.000799     -0.000728
     10.86995     13.35236      1.01244        -0.002531      0.002472     -0.000178
      8.88557      9.66999      7.91811         0.000578      0.001954     -0.002481
      3.87755      1.35055      2.25773         0.001372      0.001591      0.001536
      1.79503     -2.28771      9.26498        -0.005611     -0.003693     -0.000041
      2.10198      8.86839      2.27752         0.000565     -0.000183      0.002635
      0.12405      5.23696      9.16213         0.000661      0.001231     -0.001984
     11.22187      1.34988      2.29261        -0.001122      0.003730      0.000870
      9.29145     -2.30451      9.18310        -0.000668      0.002611     -0.000981
      9.41698      8.87063      2.28380         0.000986      0.000004      0.000142
      7.44906      5.20220      9.16294        -0.004950      0.000862      0.000984
     -0.36020      2.53402      4.59734        -0.000014      0.002574     -0.004061
     -2.33802     -1.13314     11.46281        -0.002632      0.000703      0.000121
     -2.20310     10.04386      4.58716         0.003922      0.008201     -0.006653
     -4.16496      6.37153     11.46631        -0.000342     -0.000698     -0.000939
      6.97421      2.52499      4.61380         0.001246      0.002171     -0.002518
      4.97228     -1.13890     11.47958         0.000589     -0.003705     -0.001924
      5.17959     10.03802      4.59482        -0.002084      0.001585     -0.003053
      3.17208      6.38392     11.45419         0.001583     -0.000701      0.002583
      5.02601      2.31679      0.09392        -0.000400      0.002292      0.001952
      3.08959     -1.44250      7.15430        -0.001079     -0.000569      0.002357
      3.22111      9.85404      0.08553         0.002473      0.002297     -0.003320
      1.23886      6.21821      6.96943         0.006292      0.001945      0.000057
     12.35521      2.31531      0.09990        -0.002052      0.003168      0.000375
     10.42809     -1.32509      6.99270        -0.011345      0.003622      0.004428
     10.54953      9.83845      0.09547        -0.002520      0.001582      0.004454
      8.56252      6.19502      6.97090        -0.001894      0.002312      0.002997
     -1.47923      1.55606      6.78928         0.004038      0.000470     -0.001468
     -3.46954     -2.10485     13.65891        -0.000749     -0.000998      0.001145
     -3.29529      9.06226      6.79039        -0.001963     -0.001063      0.003098
     -5.26916      5.39374     13.65946         0.003930     -0.001839     -0.000331
      5.84809      1.52756      6.79275         0.001882      0.003123      0.000422
      3.85322     -2.11357     13.67483        -0.002592     -0.001345      0.000041
      4.01666      9.07705      6.77673        -0.000772     -0.003667     -0.002937
      2.05007      5.40904     13.65251         0.002286     -0.002808     -0.007417
      4.84909     -1.08365      2.04330         0.006771     -0.004037      0.000061
      2.83773     -4.71070      8.97549        -0.000218     -0.000179      0.003337
      3.04749      6.42758      2.09825         0.002491     -0.000560      0.003305
      1.07914      2.79182      8.97922         0.003767     -0.004534     -0.004753
     12.17513     -1.08773      2.09591         0.001878      0.002541      0.001302
     10.19719     -4.76113      9.01120         0.002811     -0.000468     -0.000867
     10.37490      6.42906      2.10135         0.000447      0.000444      0.001335
      8.40171      2.76114      9.01577         0.000654      0.002357      0.002789
     -1.31001      4.97808      4.76906         0.003423     -0.010184     -0.009476
     -3.30359      1.29494     11.65141        -0.002202      0.001325     -0.003654
      0.44247     -2.54287      4.73635        -0.001697     -0.003229      0.001101
     -5.09647      8.82465     11.64260        -0.007371      0.005853      0.002348
      6.00949      4.96039      4.78096         0.000681      0.002021     -0.002295
      4.02515      1.30475     11.65256        -0.004145      0.004898      0.002245
      4.27426     12.49902      4.77296         0.005500     -0.000407     -0.002755
      2.22514      8.82309     11.65674         0.000477      0.000587      0.000323
      3.79251     -0.23145      4.26298         0.002214      0.000518      0.007986
      1.73087     -3.95015     11.22368        -0.000238      0.000471      0.006795
      1.93486      7.26523      4.31471        -0.000209      0.000166      0.004776
     -0.04106      3.61909     11.19470         0.002256     -0.002755      0.002476
     11.05459     -0.26891      4.31700        -0.000490      0.001857     -0.000775
      9.05934     -3.91202     11.20821        -0.002114      0.001998      0.002002
      9.25825      7.26362      4.31844         0.001283      0.000560     -0.000157
      7.25991      3.60376     11.20818         0.001886      0.000487     -0.001223
     -0.18843      4.13583      2.55826         0.000167     -0.004560     -0.005761
     -2.16784      0.48852      9.43498        -0.002340     -0.004061      0.002213
     -2.04812     11.62841      2.52910         0.002114     -0.006322     -0.007470
     -3.97841      7.97088      9.43599        -0.001999      0.003715     -0.004336
      7.12501      4.12719      2.56857         0.002055     -0.000681     -0.004034
      5.15308      0.46989      9.44463         0.003269     -0.004941      0.001327
      5.36212     11.64057      2.55576         0.000536     -0.000857      0.000239
      3.33985      8.01564      9.43221        -0.001190     -0.000716     -0.001347
      3.67874      3.87844      1.72380        -0.002903     -0.001396      0.002054
      1.67758      0.22755      8.61267        -0.006578      0.001080      0.004434
      1.87121     11.39149      1.72834        -0.002265      0.000382      0.002023
     -0.11839      7.76993      8.60079         0.001687      0.003055     -0.000190
     11.01174      3.87546      1.73326        -0.002880      0.000928      0.001709
      9.08712      0.22938      8.63572        -0.005518     -0.000728      0.004316
      9.20364     11.40033      1.71947        -0.002095     -0.002673      0.004426
      7.21411      7.72764      8.62363        -0.001737      0.003697     -0.001938
     -0.13462      0.00706      5.15232        -0.000729     -0.002927     -0.007321
     -2.13410     -3.65669     12.01091        -0.000958     -0.002155      0.000363
     -1.94104      7.52562      5.14838         0.001123     -0.003685     -0.001442
     -3.94296      3.84208     12.01014         0.003105     -0.001360     -0.003430
      7.23102      0.00256      5.15590         0.003206      0.000450     -0.000849
      5.18529     -3.66787     12.03454         0.000519     -0.000051      0.000294
      5.37582      7.51173      5.16023        -0.002604      0.002429      0.000084
      3.39801      3.85890     12.01596         0.004899     -0.006056      0.002380
      1.30817      4.55060      4.72765         0.004683     -0.001656     -0.001590
     -0.67919      0.89611     11.60430        -0.001534      0.000222      0.001998
     -0.56089     12.07274      4.69105         0.004895     -0.000408      0.009097
     -2.48071      8.37161     11.61349         0.003077     -0.000204     -0.000422
      8.63466      4.54683      4.72623         0.000937     -0.002914      0.000697
      6.64409      0.87734     11.61280         0.000288     -0.003743     -0.001801
      6.87351     12.04083      4.72514         0.000171     -0.000029      0.003378
      4.84258      8.40091     11.60148         0.001171     -0.000244      0.000331
      2.22384     -0.68824      2.13938        -0.001026      0.006839      0.001400
      0.21426     -4.34825      9.05935        -0.005429      0.003077     -0.000666
      0.42999      6.85249      2.14982        -0.003077     -0.000371     -0.000854
     -1.54076      3.21385      9.03107         0.001734      0.001611      0.001297
      9.55566     -0.67373      2.14708        -0.001271      0.003379      0.000281
      7.58461     -4.30254      9.02101        -0.001992      0.003154      0.003112
      7.75364      6.84613      2.15835        -0.005095     -0.000060     -0.000724
      5.77853      3.18727      9.03111        -0.003599      0.002926      0.000294
      1.16848      1.77170      6.57646         0.001876     -0.001596     -0.003535
     -0.82393     -1.89154     13.44871         0.004786      0.002242      0.008017
     -0.65296      9.31376      6.56987        -0.004247     -0.001082     -0.005432
     -2.61823      5.59738     13.42573         0.004073      0.003288      0.001967
      8.49595      1.77028      6.60525        -0.002192      0.003233     -0.007285
      6.49866     -1.89643     13.45648        -0.001234     -0.001443     -0.001295
      6.66797      9.27671      6.59699         0.000375     -0.000601      0.004184
      4.69130      5.63691     13.44341        -0.003437     -0.005166     -0.002085
      2.37198      2.11747      0.28408        -0.003492     -0.000816     -0.002570
      0.41669     -1.55556      7.16610        -0.001480     -0.006068      0.004475
      0.57460      9.62091      0.29535        -0.002067      0.002962      0.000584
     -1.40467      5.98328      7.17987         0.000549     -0.004269     -0.002338
      9.70668      2.10276      0.30668         0.002058      0.001601      0.000997
      7.80264     -1.52916      7.19263         0.001047      0.001976     -0.002746
      7.90078      9.62806      0.29764         0.001830     -0.002117     -0.003771
      5.91636      5.96403      7.18800        -0.000064      0.002176     -0.000436
      3.84852     -1.55898      5.49086        -0.004387     -0.003463     -0.001200
 -----------------------------------------------------------------------------------
    total drift:                                0.024434      0.073599      0.071822


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84855956 eV

  energy  without entropy=    -2156.84855956  energy(sigma->0) =    -2156.84855956

 d Force = 0.1005829E-03[ 0.253E-05, 0.199E-03]  d Energy = 0.1076671E-03-0.708E-05
 d Force = 0.1827711E+00[ 0.183E+00, 0.183E+00]  d Ewald  = 0.1827706E+00 0.457E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.5830: real time      1.5894


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000108  1 .order   -0.000101   -0.000199   -0.000003
  (g-gl).g = 0.293E-03      g.g   = 0.325E-03  gl.gl    = 0.364E-03
 g(Force)  = 0.325E-03   g(Stress)= 0.000E+00 ortho     = 0.290E-04
 gamma     =   0.80583
 trial     =   0.57058
 opt step  =   0.57662  (harmonic =   0.57794) maximal distance =0.00082207
 next E    = -2156.848560   (d E  =  -0.00011)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0199: real time      0.0333
    FEWALD:  cpu time      0.0111: real time      0.0111
    ORTHCH:  cpu time      0.6344: real time      0.6381
    POTLOK:  cpu time      1.5765: real time      1.5830
    EDDIAG:  cpu time     81.4741: real time     81.8755
    CHARGE:  cpu time      0.2224: real time      0.2234
 writing wavefunctions
     LOOP+:  cpu time   1899.5448: real time   1916.5041


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0563
    SETDIJ:  cpu time      1.5179: real time      1.5252
    TRIAL :  cpu time     83.5207: real time     83.9958
    CORREC:  cpu time     83.5691: real time     84.0170
    CHARGE:  cpu time      0.2234: real time      0.2244
    --------------------------------------------
      LOOP:  cpu time    168.9022: real time    169.8342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4163130E-06  (-0.9710119E-06)
 number of electron    1124.9999996 magnetization       3.0000002
 augmentation part      144.4811205 magnetization       2.2102845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.69391250
  -Hartree energ DENC   =    -27406.46080908
  -exchange      EXHF   =      4799.31342390
  -V(xc)+E(xc)   XCENC  =      1949.77259927
  PAW double counting   =    317148.16112613  -316317.61648403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.70839308
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84855922 eV

  energy without entropy =    -2156.84855922  energy(sigma->0) =    -2156.84855922
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0555
    SETDIJ:  cpu time      1.5212: real time      1.5273
    TRIAL :  cpu time     83.8395: real time     84.2769
    CORREC:  cpu time     83.4691: real time     83.9026
    EDDIAG:  cpu time     82.0953: real time     82.5156
    CHARGE:  cpu time      0.2489: real time      0.2502
    --------------------------------------------
      LOOP:  cpu time    251.2305: real time    252.5323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9710084E-06  (-0.3362521E-06)
 number of electron    1124.9999996 magnetization       3.0000002
 augmentation part      144.4811245 magnetization       2.2102855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42064.69391250
  -Hartree energ DENC   =    -27406.45988696
  -exchange      EXHF   =      4799.31344442
  -V(xc)+E(xc)   XCENC  =      1949.77260599
  PAW double counting   =    317148.11165236  -316317.56697574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.70936525
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84856019 eV

  energy without entropy =    -2156.84856019  energy(sigma->0) =    -2156.84856019
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9644


 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  -6.4501       2  -6.3485       3  -6.4360       4  -6.3643       5  -6.4151
       6  -6.3734       7  -6.3753       8  -6.3864       9  -6.4164      10  -6.3640
      11  -6.3884      12  -6.3633      13  -6.4150      14  -6.1812      15  -6.3971
      16  -6.4151      17 -69.3436      18 -69.4024      19 -69.3973      20 -69.3608
      21 -69.3961      22 -69.4019      23 -69.3805      24 -69.4130      25 -69.3843
      26 -69.4062      27 -69.3715      28 -69.4007      29 -69.3844      30 -69.4166
      31 -69.4220      32 -84.0318      33 -84.0464      34 -84.0266      35 -84.0437
      36 -84.0305      37 -84.0151      38 -84.0184      39 -84.0071      40 -84.0106
      41 -84.0293      42 -84.0239      43 -84.0145      44 -83.8768      45 -84.0178
      46 -84.0342      47 -84.0168      48 -83.9901      49 -83.9710      50 -84.0163
      51 -84.0288      52 -84.0246      53 -83.9585      54 -84.0087      55 -84.0214
      56 -84.0241      57 -84.0269      58 -84.0348      59 -84.0098      60 -84.0062
      61 -84.0005      62 -84.0257      63 -84.0167      64 -83.6883      65 -83.6318
      66 -83.6811      67 -83.6951      68 -83.6851      69 -83.6753      70 -83.6872
      71 -83.6724      72 -83.6871      73 -83.6662      74 -83.7029      75 -83.6856
      76 -83.6871      77 -83.6595      78 -83.6798      79 -83.6786      80 -64.7114
      81 -64.7597      82 -64.7553      83 -64.7533      84 -64.6457      85 -64.7613
      86 -64.7700      87 -64.7445      88 -64.7645      89 -64.7615      90 -64.7685
      91 -64.7478      92 -64.7608      93 -64.7514      94 -64.7583      95 -64.7415
      96 -65.5740      97 -65.5360      98 -65.5698      99 -65.5808     100 -65.5694
     101 -65.5663     102 -65.5657     103 -65.5700     104 -65.5779     105 -65.5605
     106 -65.6171     107 -65.5657     108 -65.5717     109 -65.5451     110 -65.5767
     111 -65.5765     112 -64.6390     113 -64.7005     114 -64.6452     115 -64.6435
     116 -64.6572     117 -64.6247     118 -64.6316     119 -64.6531     120 -64.6512
     121 -64.6548     122 -64.6512     123 -64.6514     124 -64.6384     125 -64.6281
     126 -64.6524     127 -64.6428     128 -65.4810     129 -65.4349     130 -65.4540
     131 -65.4605     132 -65.4445     133 -65.4345     134 -65.4519     135 -65.4374
     136 -65.4469     137 -65.4401     138 -65.4767     139 -65.4550     140 -65.4599
     141 -65.4353     142 -65.4231     143 -65.4388     144 -64.7035     145 -64.3771
     146 -64.4267     147 -64.4285     148 -64.4285     149 -64.4093     150 -64.4239
     151 -64.4131     152 -64.4284     153 -64.4090     154 -64.4658     155 -64.4219
     156 -64.4262     157 -64.3983     158 -64.4380     159 -64.4183     160 -65.4556
     161 -65.4709     162 -65.4444     163 -65.4312     164 -65.4417     165 -65.4350
     166 -65.4293     167 -65.4373     168 -65.4616     169 -65.4390     170 -65.4391
     171 -65.4287     172 -65.4071     173 -65.4182     174 -65.4472     175 -65.4370
     176 -64.3994     177 -64.3843     178 -64.6879     179 -64.4017     180 -64.3989
     181 -64.3796     182 -64.4056     183 -64.3929     184 -64.4559     185 -64.3730
     186 -64.3966     187 -64.3922     188 -64.3991     189 -64.3881     190 -64.3952
     191 -64.3882     192 -65.5369     193 -65.5344     194 -65.5222     195 -65.5263
     196 -65.5253     197 -65.5128     198 -65.5265     199 -65.5174     200 -65.5320
     201 -65.5690     202 -65.5264     203 -65.5175     204 -65.5230     205 -65.4524
     206 -65.5169     207 -65.5311     208 -41.6551



 E-fermi :  -0.8666     XC(G=0):  -6.7118     alpha+bet : -9.1957

 Fermi energy:        -1.5394477576

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7909      1.00000
      2     -23.7651      1.00000
      3     -23.7543      1.00000
      4     -23.7509      1.00000
      5     -23.6391      1.00000
      6     -23.6286      1.00000
      7     -23.6149      1.00000
      8     -23.6132      1.00000
      9     -23.3741      1.00000
     10     -23.3441      1.00000
     11     -23.3367      1.00000
     12     -23.3186      1.00000
     13     -23.3054      1.00000
     14     -23.2868      1.00000
     15     -23.2722      1.00000
     16     -23.2536      1.00000
     17     -23.0715      1.00000
     18     -23.0467      1.00000
     19     -23.0333      1.00000
     20     -23.0213      1.00000
     21     -23.0189      1.00000
     22     -23.0131      1.00000
     23     -23.0004      1.00000
     24     -22.9964      1.00000
     25     -22.9926      1.00000
     26     -22.9804      1.00000
     27     -22.9619      1.00000
     28     -22.9587      1.00000
     29     -22.6277      1.00000
     30     -22.5932      1.00000
     31     -22.5768      1.00000
     32     -22.5554      1.00000
     33     -22.4583      1.00000
     34     -22.3888      1.00000
     35     -22.3726      1.00000
     36     -22.3585      1.00000
     37     -22.3517      1.00000
     38     -22.3309      1.00000
     39     -22.3173      1.00000
     40     -22.3110      1.00000
     41     -22.3000      1.00000
     42     -22.2987      1.00000
     43     -22.2796      1.00000
     44     -22.2689      1.00000
     45     -21.8523      1.00000
     46     -21.8514      1.00000
     47     -21.8319      1.00000
     48     -21.8287      1.00000
     49     -21.8258      1.00000
     50     -21.8244      1.00000
     51     -21.8225      1.00000
     52     -21.8188      1.00000
     53     -21.8158      1.00000
     54     -21.8130      1.00000
     55     -21.8115      1.00000
     56     -21.8106      1.00000
     57     -21.8033      1.00000
     58     -21.8016      1.00000
     59     -21.7999      1.00000
     60     -21.7975      1.00000
     61     -21.7961      1.00000
     62     -21.7934      1.00000
     63     -21.7841      1.00000
     64     -21.7802      1.00000
     65     -21.7401      1.00000
     66     -21.5483      1.00000
     67     -21.5059      1.00000
     68     -21.4909      1.00000
     69     -21.4878      1.00000
     70     -21.4688      1.00000
     71     -21.4152      1.00000
     72     -21.4050      1.00000
     73     -21.3932      1.00000
     74     -21.3738      1.00000
     75     -21.3728      1.00000
     76     -21.3615      1.00000
     77     -21.3575      1.00000
     78     -21.3551      1.00000
     79     -21.3486      1.00000
     80     -21.2657      1.00000
     81     -21.2344      1.00000
     82     -21.1776      1.00000
     83     -21.1399      1.00000
     84     -21.1213      1.00000
     85     -21.1013      1.00000
     86     -21.0970      1.00000
     87     -21.0805      1.00000
     88     -21.0621      1.00000
     89     -21.0601      1.00000
     90     -21.0450      1.00000
     91     -21.0364      1.00000
     92     -21.0191      1.00000
     93     -21.0055      1.00000
     94     -20.9974      1.00000
     95     -20.9911      1.00000
     96     -20.9878      1.00000
     97     -20.9837      1.00000
     98     -20.9771      1.00000
     99     -20.9627      1.00000
    100     -20.9522      1.00000
    101     -20.9519      1.00000
    102     -20.9455      1.00000
    103     -20.9389      1.00000
    104     -20.9360      1.00000
    105     -20.9321      1.00000
    106     -20.9285      1.00000
    107     -20.9221      1.00000
    108     -20.9207      1.00000
    109     -20.9014      1.00000
    110     -20.8967      1.00000
    111     -20.8857      1.00000
    112     -20.8570      1.00000
    113     -20.7671      1.00000
    114     -20.7471      1.00000
    115     -20.7403      1.00000
    116     -20.7343      1.00000
    117     -20.7281      1.00000
    118     -20.7207      1.00000
    119     -20.7179      1.00000
    120     -20.7114      1.00000
    121     -20.6357      1.00000
    122     -20.5576      1.00000
    123     -20.5538      1.00000
    124     -20.5513      1.00000
    125     -20.5495      1.00000
    126     -20.5444      1.00000
    127     -20.5427      1.00000
    128     -20.5380      1.00000
    129     -13.7374      1.00000
    130     -13.7186      1.00000
    131     -13.7138      1.00000
    132     -13.7079      1.00000
    133     -13.7042      1.00000
    134     -13.7034      1.00000
    135     -13.6981      1.00000
    136     -13.6976      1.00000
    137     -13.6876      1.00000
    138     -13.6848      1.00000
    139     -13.6805      1.00000
    140     -13.6799      1.00000
    141     -13.6787      1.00000
    142     -13.6783      1.00000
    143     -13.6758      1.00000
    144     -13.6676      1.00000
    145     -13.6668      1.00000
    146     -13.6653      1.00000
    147     -13.6645      1.00000
    148     -13.6600      1.00000
    149     -13.6581      1.00000
    150     -13.6571      1.00000
    151     -13.6549      1.00000
    152     -13.6517      1.00000
    153     -13.6504      1.00000
    154     -13.6454      1.00000
    155     -13.6397      1.00000
    156     -13.6385      1.00000
    157     -13.6358      1.00000
    158     -13.6338      1.00000
    159     -13.6329      1.00000
    160     -13.6315      1.00000
    161     -13.6303      1.00000
    162     -13.6294      1.00000
    163     -13.6274      1.00000
    164     -13.6175      1.00000
    165     -13.6151      1.00000
    166     -13.6073      1.00000
    167     -13.6033      1.00000
    168     -13.5939      1.00000
    169     -13.5902      1.00000
    170     -13.5865      1.00000
    171     -13.5813      1.00000
    172     -13.5797      1.00000
    173     -13.5709      1.00000
    174     -13.4822      1.00000
    175     -13.4596      1.00000
    176     -13.4125      1.00000
    177     -11.7989      1.00000
    178     -11.6847      1.00000
    179     -11.6182      1.00000
    180     -11.5817      1.00000
    181     -11.1986      1.00000
    182     -11.1936      1.00000
    183     -11.0760      1.00000
    184     -11.0639      1.00000
    185     -11.0233      1.00000
    186     -10.9476      1.00000
    187     -10.9414      1.00000
    188     -10.8997      1.00000
    189     -10.8942      1.00000
    190     -10.8340      1.00000
    191     -10.7964      1.00000
    192     -10.7385      1.00000
    193     -10.3982      1.00000
    194     -10.3654      1.00000
    195     -10.3163      1.00000
    196     -10.3019      1.00000
    197     -10.2632      1.00000
    198     -10.2248      1.00000
    199     -10.1817      1.00000
    200     -10.1526      1.00000
    201     -10.0734      1.00000
    202     -10.0484      1.00000
    203     -10.0210      1.00000
    204     -10.0108      1.00000
    205      -9.4649      1.00000
    206      -9.2810      1.00000
    207      -9.1646      1.00000
    208      -9.1465      1.00000
    209      -9.1267      1.00000
    210      -9.1105      1.00000
    211      -9.0946      1.00000
    212      -9.0827      1.00000
    213      -9.0714      1.00000
    214      -9.0302      1.00000
    215      -9.0089      1.00000
    216      -8.9013      1.00000
    217      -8.8648      1.00000
    218      -8.7181      1.00000
    219      -8.6614      1.00000
    220      -8.6313      1.00000
    221      -8.5033      1.00000
    222      -8.4151      1.00000
    223      -8.3089      1.00000
    224      -8.2622      1.00000
    225      -8.2385      1.00000
    226      -8.2309      1.00000
    227      -8.2155      1.00000
    228      -8.2134      1.00000
    229      -8.1943      1.00000
    230      -8.1932      1.00000
    231      -8.1821      1.00000
    232      -8.1546      1.00000
    233      -8.1223      1.00000
    234      -8.1052      1.00000
    235      -8.0890      1.00000
    236      -8.0740      1.00000
    237      -8.0497      1.00000
    238      -8.0323      1.00000
    239      -8.0246      1.00000
    240      -8.0059      1.00000
    241      -7.9823      1.00000
    242      -7.9616      1.00000
    243      -7.9419      1.00000
    244      -7.9122      1.00000
    245      -7.8550      1.00000
    246      -7.8400      1.00000
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    250      -7.7634      1.00000
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    253      -7.6847      1.00000
    254      -7.6666      1.00000
    255      -7.6574      1.00000
    256      -7.6351      1.00000
    257      -7.5838      1.00000
    258      -7.3018      1.00000
    259      -7.1079      1.00000
    260      -7.0387      1.00000
    261      -7.0301      1.00000
    262      -7.0227      1.00000
    263      -7.0099      1.00000
    264      -7.0046      1.00000
    265      -6.9884      1.00000
    266      -6.9806      1.00000
    267      -6.9717      1.00000
    268      -6.9704      1.00000
    269      -6.9506      1.00000
    270      -6.8863      1.00000
    271      -6.8788      1.00000
    272      -6.8387      1.00000
    273      -6.8306      1.00000
    274      -6.8236      1.00000
    275      -6.8186      1.00000
    276      -6.8133      1.00000
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    280      -6.6833      1.00000
    281      -6.6710      1.00000
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    285      -6.6267      1.00000
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    288      -6.5489      1.00000
    289      -6.5317      1.00000
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    293      -6.4906      1.00000
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    300      -6.3468      1.00000
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    311      -5.9960      1.00000
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    708      11.0015      0.00000
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    719      11.2288      0.00000
    720      11.2351      0.00000
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    722      11.2843      0.00000
    723      11.3261      0.00000
    724      11.3422      0.00000
    725      11.3757      0.00000
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    727      11.4007      0.00000
    728      11.4040      0.00000
    729      11.4092      0.00000
    730      11.4374      0.00000
    731      11.4751      0.00000
    732      11.4853      0.00000
    733      11.4955      0.00000
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    736      11.5573      0.00000
    737      11.5721      0.00000
    738      11.5797      0.00000
    739      11.5975      0.00000
    740      11.6095      0.00000
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    745      11.6816      0.00000
    746      11.6925      0.00000
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    763      11.9293      0.00000
    764      11.9396      0.00000
    765      11.9459      0.00000
    766      11.9744      0.00000
    767      11.9948      0.00000
    768      12.0062      0.00000
 Fermi energy:        -0.8666093910

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7900      1.00000
      2     -23.7642      1.00000
      3     -23.7529      1.00000
      4     -23.7506      1.00000
      5     -23.6390      1.00000
      6     -23.6272      1.00000
      7     -23.6145      1.00000
      8     -23.6117      1.00000
      9     -23.3727      1.00000
     10     -23.3430      1.00000
     11     -23.3353      1.00000
     12     -23.3179      1.00000
     13     -23.3040      1.00000
     14     -23.2853      1.00000
     15     -23.2710      1.00000
     16     -23.2527      1.00000
     17     -23.0695      1.00000
     18     -23.0461      1.00000
     19     -23.0311      1.00000
     20     -23.0210      1.00000
     21     -23.0183      1.00000
     22     -23.0129      1.00000
     23     -22.9995      1.00000
     24     -22.9954      1.00000
     25     -22.9922      1.00000
     26     -22.9784      1.00000
     27     -22.9612      1.00000
     28     -22.9562      1.00000
     29     -22.6256      1.00000
     30     -22.5922      1.00000
     31     -22.5746      1.00000
     32     -22.5549      1.00000
     33     -22.4568      1.00000
     34     -22.3878      1.00000
     35     -22.3711      1.00000
     36     -22.3581      1.00000
     37     -22.3499      1.00000
     38     -22.3298      1.00000
     39     -22.3160      1.00000
     40     -22.3096      1.00000
     41     -22.2993      1.00000
     42     -22.2976      1.00000
     43     -22.2781      1.00000
     44     -22.2677      1.00000
     45     -21.8525      1.00000
     46     -21.8510      1.00000
     47     -21.8331      1.00000
     48     -21.8286      1.00000
     49     -21.8259      1.00000
     50     -21.8237      1.00000
     51     -21.8222      1.00000
     52     -21.8187      1.00000
     53     -21.8157      1.00000
     54     -21.8129      1.00000
     55     -21.8114      1.00000
     56     -21.8105      1.00000
     57     -21.8032      1.00000
     58     -21.8014      1.00000
     59     -21.7997      1.00000
     60     -21.7974      1.00000
     61     -21.7958      1.00000
     62     -21.7924      1.00000
     63     -21.7828      1.00000
     64     -21.7801      1.00000
     65     -21.7373      1.00000
     66     -21.5464      1.00000
     67     -21.5050      1.00000
     68     -21.4896      1.00000
     69     -21.4857      1.00000
     70     -21.4674      1.00000
     71     -21.4145      1.00000
     72     -21.4044      1.00000
     73     -21.3926      1.00000
     74     -21.3736      1.00000
     75     -21.3722      1.00000
     76     -21.3614      1.00000
     77     -21.3574      1.00000
     78     -21.3547      1.00000
     79     -21.3485      1.00000
     80     -21.2595      1.00000
     81     -21.2207      1.00000
     82     -21.1530      1.00000
     83     -21.1362      1.00000
     84     -21.1187      1.00000
     85     -21.0939      1.00000
     86     -21.0825      1.00000
     87     -21.0710      1.00000
     88     -21.0555      1.00000
     89     -21.0521      1.00000
     90     -21.0377      1.00000
     91     -21.0160      1.00000
     92     -21.0080      1.00000
     93     -21.0016      1.00000
     94     -20.9946      1.00000
     95     -20.9858      1.00000
     96     -20.9837      1.00000
     97     -20.9806      1.00000
     98     -20.9673      1.00000
     99     -20.9604      1.00000
    100     -20.9516      1.00000
    101     -20.9496      1.00000
    102     -20.9420      1.00000
    103     -20.9375      1.00000
    104     -20.9321      1.00000
    105     -20.9297      1.00000
    106     -20.9235      1.00000
    107     -20.9133      1.00000
    108     -20.8986      1.00000
    109     -20.8903      1.00000
    110     -20.8859      1.00000
    111     -20.8812      1.00000
    112     -20.7495      1.00000
    113     -20.7410      1.00000
    114     -20.7358      1.00000
    115     -20.7285      1.00000
    116     -20.7211      1.00000
    117     -20.7182      1.00000
    118     -20.7170      1.00000
    119     -20.7120      1.00000
    120     -20.6799      1.00000
    121     -20.5764      1.00000
    122     -20.5576      1.00000
    123     -20.5537      1.00000
    124     -20.5513      1.00000
    125     -20.5494      1.00000
    126     -20.5444      1.00000
    127     -20.5427      1.00000
    128     -20.5379      1.00000
    129     -13.7374      1.00000
    130     -13.7187      1.00000
    131     -13.7137      1.00000
    132     -13.7079      1.00000
    133     -13.7042      1.00000
    134     -13.7034      1.00000
    135     -13.6981      1.00000
    136     -13.6978      1.00000
    137     -13.6876      1.00000
    138     -13.6848      1.00000
    139     -13.6805      1.00000
    140     -13.6799      1.00000
    141     -13.6787      1.00000
    142     -13.6783      1.00000
    143     -13.6758      1.00000
    144     -13.6676      1.00000
    145     -13.6668      1.00000
    146     -13.6650      1.00000
    147     -13.6645      1.00000
    148     -13.6600      1.00000
    149     -13.6581      1.00000
    150     -13.6571      1.00000
    151     -13.6551      1.00000
    152     -13.6517      1.00000
    153     -13.6504      1.00000
    154     -13.6454      1.00000
    155     -13.6397      1.00000
    156     -13.6385      1.00000
    157     -13.6358      1.00000
    158     -13.6338      1.00000
    159     -13.6329      1.00000
    160     -13.6315      1.00000
    161     -13.6303      1.00000
    162     -13.6294      1.00000
    163     -13.6274      1.00000
    164     -13.6174      1.00000
    165     -13.6151      1.00000
    166     -13.6073      1.00000
    167     -13.6033      1.00000
    168     -13.5939      1.00000
    169     -13.5902      1.00000
    170     -13.5865      1.00000
    171     -13.5813      1.00000
    172     -13.5797      1.00000
    173     -13.5709      1.00000
    174     -13.4818      1.00000
    175     -13.4588      1.00000
    176     -13.4119      1.00000
    177     -11.7967      1.00000
    178     -11.6815      1.00000
    179     -11.6138      1.00000
    180     -11.5767      1.00000
    181     -11.1962      1.00000
    182     -11.1908      1.00000
    183     -11.0680      1.00000
    184     -11.0635      1.00000
    185     -11.0200      1.00000
    186     -10.9422      1.00000
    187     -10.9356      1.00000
    188     -10.8963      1.00000
    189     -10.8903      1.00000
    190     -10.8286      1.00000
    191     -10.7911      1.00000
    192     -10.7307      1.00000
    193     -10.3893      1.00000
    194     -10.3587      1.00000
    195     -10.3127      1.00000
    196     -10.2938      1.00000
    197     -10.2606      1.00000
    198     -10.2224      1.00000
    199     -10.1784      1.00000
    200     -10.1465      1.00000
    201     -10.0645      1.00000
    202     -10.0426      1.00000
    203     -10.0134      1.00000
    204     -10.0088      1.00000
    205      -9.4608      1.00000
    206      -9.2731      1.00000
    207      -9.1458      1.00000
    208      -9.1374      1.00000
    209      -9.1188      1.00000
    210      -9.0902      1.00000
    211      -9.0825      1.00000
    212      -9.0790      1.00000
    213      -9.0694      1.00000
    214      -9.0199      1.00000
    215      -9.0041      1.00000
    216      -8.8885      1.00000
    217      -8.8495      1.00000
    218      -8.7042      1.00000
    219      -8.6532      1.00000
    220      -8.6251      1.00000
    221      -8.4813      1.00000
    222      -8.4072      1.00000
    223      -8.3065      1.00000
    224      -8.2597      1.00000
    225      -8.2323      1.00000
    226      -8.2214      1.00000
    227      -8.2144      1.00000
    228      -8.2013      1.00000
    229      -8.1935      1.00000
    230      -8.1828      1.00000
    231      -8.1791      1.00000
    232      -8.1521      1.00000
    233      -8.1046      1.00000
    234      -8.0922      1.00000
    235      -8.0813      1.00000
    236      -8.0683      1.00000
    237      -8.0413      1.00000
    238      -8.0171      1.00000
    239      -7.9987      1.00000
    240      -7.9646      1.00000
    241      -7.9547      1.00000
    242      -7.9512      1.00000
    243      -7.8935      1.00000
    244      -7.8398      1.00000
    245      -7.8341      1.00000
    246      -7.7959      1.00000
    247      -7.7865      1.00000
    248      -7.7710      1.00000
    249      -7.7580      1.00000
    250      -7.6977      1.00000
    251      -7.6833      1.00000
    252      -7.6654      1.00000
    253      -7.6549      1.00000
    254      -7.6368      1.00000
    255      -7.5948      1.00000
    256      -7.2088      1.00000
    257      -7.0399      1.00000
    258      -7.0325      1.00000
    259      -7.0222      1.00000
    260      -7.0121      1.00000
    261      -7.0017      1.00000
    262      -6.9916      1.00000
    263      -6.9865      1.00000
    264      -6.9725      1.00000
    265      -6.9705      1.00000
    266      -6.9511      1.00000
    267      -6.9292      1.00000
    268      -6.8819      1.00000
    269      -6.8587      1.00000
    270      -6.8376      1.00000
    271      -6.8252      1.00000
    272      -6.8216      1.00000
    273      -6.8125      1.00000
    274      -6.8025      1.00000
    275      -6.7695      1.00000
    276      -6.7368      1.00000
    277      -6.6934      1.00000
    278      -6.6730      1.00000
    279      -6.6591      1.00000
    280      -6.6523      1.00000
    281      -6.6501      1.00000
    282      -6.6359      1.00000
    283      -6.6187      1.00000
    284      -6.5983      1.00000
    285      -6.5924      1.00000
    286      -6.5347      1.00000
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    288      -6.5090      1.00000
    289      -6.5020      1.00000
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    292      -6.4634      1.00000
    293      -6.4470      1.00000
    294      -6.4143      1.00000
    295      -6.4103      1.00000
    296      -6.3955      1.00000
    297      -6.3594      1.00000
    298      -6.3442      1.00000
    299      -6.3317      1.00000
    300      -6.3287      1.00000
    301      -6.3175      1.00000
    302      -6.3024      1.00000
    303      -6.2286      1.00000
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    309      -5.9938      1.00000
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    311      -5.9665      1.00000
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    315      -5.6818      1.00000
    316      -5.6341      1.00000
    317      -5.6297      1.00000
    318      -5.6103      1.00000
    319      -5.6054      1.00000
    320      -5.5901      1.00000
    321      -5.5627      1.00000
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    338      -5.1745      1.00000
    339      -5.1682      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
-14.253  -0.001  -0.016 -13.506  -0.001  -0.014   0.000   0.001
 -0.001 -14.269  -0.004  -0.001 -13.521  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.277  -0.014  -0.003 -13.528   0.001   0.001
-13.506  -0.001  -0.014 -12.794  -0.001  -0.013   0.000   0.001
 -0.001 -13.521  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.528  -0.013  -0.003 -12.814   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.253  -0.001  -0.016 -13.506  -0.001  -0.014   0.000   0.001
 -0.001 -14.269  -0.004  -0.001 -13.521  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.277  -0.014  -0.003 -13.528   0.001   0.001
-13.506  -0.001  -0.014 -12.794  -0.001  -0.013   0.000   0.001
 -0.001 -13.521  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.528  -0.013  -0.003 -12.814   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.879   0.052  -0.152  -0.833  -0.055   0.137   0.019   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.052   2.756  -0.025  -0.055  -0.726   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.152  -0.025   2.624   0.137   0.021  -0.600   0.023   0.004  -0.008  -0.005  -0.010  -0.027   0.009
 -0.833  -0.055   0.137   0.790   0.058  -0.120  -0.028   0.001  -0.007  -0.002  -0.015   0.004   0.006
 -0.055  -0.726   0.021   0.058   0.701  -0.016   0.077  -0.002   0.005  -0.026   0.018  -0.000   0.010
  0.137   0.021  -0.600  -0.120  -0.016   0.581  -0.035   0.001   0.008   0.004   0.008   0.023  -0.006
  0.019  -0.052   0.023  -0.028   0.077  -0.035   0.183  -0.006  -0.008   0.004   0.001  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.008  -0.007   0.005   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.001   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.006   0.010  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.012
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.010
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.022
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.409   0.476   0.000   0.884
   19        0.408   0.475   0.000   0.884
   20        0.410   0.479   0.000   0.889
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.477   0.000   0.886
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.478   0.000   0.887
   27        0.410   0.478   0.000   0.888
   28        0.408   0.475   0.000   0.884
   29        0.409   0.476   0.000   0.885
   30        0.408   0.475   0.000   0.883
   31        0.407   0.473   0.000   0.880
   32        0.670   1.045   0.000   1.714
   33        0.669   1.043   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.668   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.714
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.044   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.670   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.045   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.046   0.000   1.717
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.671   1.045   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.714
   63        0.671   1.044   0.000   1.715
   64        0.675   1.050   0.000   1.725
   65        0.673   1.047   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.043   0.000   1.714
   76        0.672   1.043   0.000   1.715
   77        0.672   1.044   0.000   1.716
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.707   0.000   5.259
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.739   0.000   5.292
   97        1.553   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.736   0.000   5.287
  108        1.551   3.735   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.734   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.552   3.706   0.000   5.258
  115        1.552   3.706   0.000   5.258
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.259
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.706   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.754   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.635   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.244
  153        1.553   3.691   0.000   5.244
  154        1.554   3.692   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.693   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.734   0.000   5.288
  162        1.555   3.733   0.000   5.288
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.288
  165        1.555   3.734   0.000   5.289
  166        1.555   3.734   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.253
  177        1.554   3.699   0.000   5.253
  178        1.557   3.641   0.000   5.198
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.253
  184        1.554   3.699   0.000   5.253
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.554   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.741   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.553   3.744   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.690   5.980   7.124
--------------------------------------------------
tot        237.901 629.239   6.423 873.562



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.063
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000   0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.197   2.644   2.880

    FORLOC:  cpu time      0.0165: real time      0.0166
    FORHF :  cpu time    153.1579: real time    153.9284
    FORNL :  cpu time      0.6616: real time      0.6648
    STRESS:  cpu time      2.0606: real time      2.0708
    FORCOR:  cpu time      0.0306: real time      0.0308
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14294.08081-13304.29414-14466.98087   380.05282  -310.92853   959.48103
  Hartree  8857.58100  9797.11799  8751.76090   245.45771  -204.89557   752.85338
  E(xc)   -3237.63726 -3234.04407 -3237.08721    -1.08748     0.18875     0.07547
  Local  -10624.26934-12528.42604-10330.59719  -627.64251   517.51916 -1709.17579
  n-local  -222.10074  -279.16195  -247.50348    13.73737    -0.60469    -1.50975
  augment   747.41111   752.23413   751.03175    -2.14080     0.32657    -0.55459
  Kinetic 19503.66046 19513.82136 19523.62295    -1.49927    13.83092    -1.43357
  Fock    -3108.65633 -3103.06571 -3108.40597    -1.15389    -1.16795     0.33503
  -------------------------------------------------------------------------------------
  Total     -78.18544   -85.91197   -64.25265     5.72394    14.26866     0.07122
  in kB     -41.33201   -45.41657   -33.96657     3.02591     7.54299     0.03765
  external pressure =      -40.24 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
 -----------------------------------------------------------------------------------------------
   0.463E+01 -.229E+02 0.347E+02   -.489E+01 0.227E+02 -.342E+02   0.205E+00 0.167E+00 -.402E+00
   -.110E+01 -.140E+02 0.244E+02   0.792E+00 0.136E+02 -.239E+02   0.242E+00 0.323E+00 -.340E+00
   -.597E+01 0.126E+02 0.435E+02   0.583E+01 -.130E+02 -.428E+02   0.103E+00 0.310E+00 -.517E+00
   0.115E+01 -.119E+02 0.365E+02   -.141E+01 0.115E+02 -.359E+02   0.210E+00 0.309E+00 -.454E+00
   0.107E+01 -.122E+02 0.364E+02   -.135E+01 0.119E+02 -.359E+02   0.211E+00 0.247E+00 -.437E+00
   0.362E+01 -.726E+01 0.299E+02   -.390E+01 0.695E+01 -.293E+02   0.212E+00 0.243E+00 -.435E+00
   0.554E+01 -.526E+01 0.352E+02   -.585E+01 0.493E+01 -.347E+02   0.247E+00 0.262E+00 -.438E+00
   0.296E+01 -.924E+01 0.341E+02   -.326E+01 0.893E+01 -.335E+02   0.242E+00 0.251E+00 -.435E+00
   0.907E+00 0.588E+01 -.338E+02   -.682E+00 -.552E+01 0.332E+02   -.177E+00 -.286E+00 0.481E+00
   0.300E+00 0.104E+02 -.346E+02   -.820E-01 -.100E+02 0.340E+02   -.169E+00 -.243E+00 0.439E+00
   -.377E+01 0.151E+02 -.338E+02   0.401E+01 -.147E+02 0.332E+02   -.185E+00 -.266E+00 0.476E+00
   -.184E+01 0.958E+01 -.315E+02   0.213E+01 -.925E+01 0.310E+02   -.225E+00 -.256E+00 0.424E+00
   -.533E+01 0.395E+01 -.311E+02   0.563E+01 -.363E+01 0.305E+02   -.241E+00 -.250E+00 0.444E+00
   -.168E+02 0.209E+02 -.708E+02   0.168E+02 -.204E+02 0.698E+02   0.207E-02 -.393E+00 0.808E+00
   -.375E+00 0.125E+02 -.352E+02   0.693E+00 -.122E+02 0.346E+02   -.245E+00 -.274E+00 0.450E+00
   -.322E+01 0.710E+01 -.327E+02   0.348E+01 -.676E+01 0.322E+02   -.208E+00 -.261E+00 0.422E+00
   -.168E+02 -.368E+01 -.639E+01   0.158E+02 0.343E+01 0.553E+01   0.112E+01 0.286E+00 0.880E+00
   -.142E+02 -.745E+01 -.546E+01   0.133E+02 0.669E+01 0.464E+01   0.970E+00 0.853E+00 0.858E+00
   -.139E+02 -.697E+01 -.557E+01   0.131E+02 0.616E+01 0.482E+01   0.900E+00 0.896E+00 0.783E+00
   -.114E+02 -.787E+01 -.236E+01   0.110E+02 0.709E+01 0.185E+01   0.452E+00 0.866E+00 0.514E+00
   -.128E+02 -.694E+01 -.684E+01   0.120E+02 0.626E+01 0.595E+01   0.889E+00 0.758E+00 0.921E+00
   -.139E+02 -.666E+01 -.502E+01   0.130E+02 0.589E+01 0.417E+01   0.933E+00 0.857E+00 0.886E+00
   -.137E+02 -.700E+01 -.524E+01   0.127E+02 0.625E+01 0.451E+01   0.100E+01 0.847E+00 0.759E+00
   0.144E+02 0.770E+01 0.557E+01   -.135E+02 -.693E+01 -.470E+01   -.932E+00 -.853E+00 -.905E+00
   0.136E+02 0.567E+01 0.556E+01   -.127E+02 -.490E+01 -.478E+01   -.895E+00 -.857E+00 -.805E+00
   0.155E+02 0.627E+01 0.100E+02   -.147E+02 -.561E+01 -.932E+01   -.835E+00 -.738E+00 -.724E+00
   0.146E+02 0.102E+02 0.636E+01   -.137E+02 -.931E+01 -.544E+01   -.903E+00 -.101E+01 -.964E+00
   0.139E+02 0.719E+01 0.451E+01   -.130E+02 -.643E+01 -.378E+01   -.994E+00 -.847E+00 -.758E+00
   0.130E+02 0.127E+01 0.252E+01   -.121E+02 -.569E+00 -.168E+01   -.961E+00 -.780E+00 -.871E+00
   0.136E+02 0.751E+01 0.541E+01   -.127E+02 -.673E+01 -.471E+01   -.977E+00 -.858E+00 -.721E+00
   0.134E+02 0.915E+01 0.343E+01   -.124E+02 -.849E+01 -.263E+01   -.101E+01 -.725E+00 -.835E+00
   -.216E+02 -.144E+02 -.217E+02   0.236E+02 0.146E+02 0.212E+02   -.199E+01 -.222E+00 0.568E+00
   -.184E+02 -.180E+02 -.237E+02   0.205E+02 0.184E+02 0.229E+02   -.209E+01 -.362E+00 0.806E+00
   -.254E+02 -.116E+02 -.160E+02   0.274E+02 0.119E+02 0.155E+02   -.193E+01 -.240E+00 0.557E+00
   -.218E+02 -.656E+01 -.249E+02   0.239E+02 0.677E+01 0.242E+02   -.205E+01 -.212E+00 0.682E+00
   -.208E+02 -.122E+02 -.218E+02   0.228E+02 0.124E+02 0.211E+02   -.198E+01 -.220E+00 0.745E+00
   -.209E+02 -.147E+02 -.196E+02   0.230E+02 0.151E+02 0.190E+02   -.202E+01 -.382E+00 0.591E+00
   -.191E+02 -.134E+02 -.192E+02   0.211E+02 0.137E+02 0.185E+02   -.200E+01 -.276E+00 0.717E+00
   -.194E+02 -.108E+02 -.203E+02   0.215E+02 0.111E+02 0.197E+02   -.207E+01 -.334E+00 0.651E+00
   0.269E+02 0.813E+01 0.190E+02   -.295E+02 -.872E+01 -.186E+02   0.251E+01 0.576E+00 -.430E+00
   0.223E+02 0.130E+02 0.212E+02   -.243E+02 -.132E+02 -.204E+02   0.200E+01 0.220E+00 -.844E+00
   0.212E+02 0.144E+02 0.217E+02   -.232E+02 -.147E+02 -.211E+02   0.198E+01 0.280E+00 -.660E+00
   0.206E+02 0.141E+02 0.198E+02   -.226E+02 -.143E+02 -.193E+02   0.199E+01 0.238E+00 -.535E+00
   -.280E+00 0.108E+02 0.254E+02   -.271E+01 -.116E+02 -.243E+02   0.293E+01 0.724E+00 -.116E+01
   0.210E+02 0.121E+02 0.198E+02   -.230E+02 -.124E+02 -.193E+02   0.191E+01 0.276E+00 -.609E+00
   0.209E+02 0.118E+02 0.214E+02   -.229E+02 -.120E+02 -.207E+02   0.200E+01 0.254E+00 -.680E+00
   0.209E+02 0.130E+02 0.202E+02   -.230E+02 -.133E+02 -.195E+02   0.203E+01 0.310E+00 -.685E+00
   -.855E+01 0.454E+01 -.272E+02   0.110E+02 -.467E+01 0.246E+02   -.243E+01 0.119E+00 0.258E+01
   0.721E+01 0.213E+01 -.403E+02   -.403E+01 -.267E+01 0.377E+02   -.313E+01 0.530E+00 0.257E+01
   -.105E+02 0.132E+02 -.287E+02   0.129E+02 -.129E+02 0.259E+02   -.228E+01 -.319E+00 0.271E+01
   -.100E+02 0.101E+02 -.307E+02   0.123E+02 -.985E+01 0.277E+02   -.223E+01 -.255E+00 0.299E+01
   -.936E+01 0.829E+01 -.296E+02   0.116E+02 -.809E+01 0.268E+02   -.221E+01 -.202E+00 0.275E+01
   -.142E+02 0.870E+01 -.339E+02   0.160E+02 -.856E+01 0.306E+02   -.173E+01 -.144E+00 0.336E+01
   -.731E+01 0.112E+02 -.293E+02   0.967E+01 -.110E+02 0.264E+02   -.230E+01 -.259E+00 0.286E+01
   -.876E+01 0.109E+02 -.282E+02   0.110E+02 -.106E+02 0.254E+02   -.222E+01 -.378E+00 0.272E+01
   0.124E+02 -.145E+02 0.307E+02   -.147E+02 0.142E+02 -.278E+02   0.228E+01 0.298E+00 -.284E+01
   0.102E+02 -.101E+02 0.267E+02   -.125E+02 0.987E+01 -.240E+02   0.225E+01 0.216E+00 -.269E+01
   0.968E+01 -.425E+01 0.301E+02   -.121E+02 0.378E+01 -.272E+02   0.234E+01 0.476E+00 -.291E+01
   0.912E+01 -.100E+02 0.311E+02   -.114E+02 0.971E+01 -.284E+02   0.228E+01 0.305E+00 -.266E+01
   0.379E+01 -.182E+02 0.294E+02   -.610E+01 0.176E+02 -.267E+02   0.227E+01 0.510E+00 -.270E+01
   0.870E+01 -.890E+01 0.279E+02   -.111E+02 0.866E+01 -.251E+02   0.231E+01 0.242E+00 -.280E+01
   0.945E+01 -.708E+01 0.301E+02   -.116E+02 0.684E+01 -.272E+02   0.214E+01 0.241E+00 -.278E+01
   0.918E+01 -.102E+02 0.307E+02   -.114E+02 0.994E+01 -.277E+02   0.218E+01 0.318E+00 -.291E+01
   0.304E+01 -.256E+02 0.585E+01   -.610E+01 0.238E+02 -.370E+01   0.300E+01 0.171E+01 -.212E+01
   -.258E+01 -.129E+02 -.166E+02   -.976E+00 0.110E+02 0.189E+02   0.351E+01 0.187E+01 -.232E+01
   -.152E+01 -.183E+02 -.140E+02   -.190E+01 0.162E+02 0.160E+02   0.336E+01 0.206E+01 -.195E+01
   -.167E+01 -.211E+02 -.132E+02   -.193E+01 0.188E+02 0.152E+02   0.355E+01 0.225E+01 -.204E+01
   -.951E+00 -.213E+02 -.129E+02   -.242E+01 0.191E+02 0.149E+02   0.331E+01 0.213E+01 -.195E+01
   0.562E+00 -.185E+02 -.148E+02   -.394E+01 0.163E+02 0.168E+02   0.332E+01 0.216E+01 -.202E+01
   -.544E+00 -.178E+02 -.130E+02   -.296E+01 0.157E+02 0.151E+02   0.345E+01 0.210E+01 -.203E+01
   -.116E+00 -.212E+02 -.132E+02   -.331E+01 0.191E+02 0.153E+02   0.337E+01 0.214E+01 -.199E+01
   0.228E+01 0.187E+02 0.144E+02   0.120E+01 -.165E+02 -.164E+02   -.342E+01 -.210E+01 0.196E+01
   0.265E+00 0.184E+02 0.120E+02   0.315E+01 -.162E+02 -.140E+02   -.335E+01 -.220E+01 0.199E+01
   0.143E+02 0.328E+02 0.232E+02   -.110E+02 -.304E+02 -.252E+02   -.318E+01 -.238E+01 0.189E+01
   0.761E+00 0.194E+02 0.132E+02   0.269E+01 -.175E+02 -.152E+02   -.339E+01 -.188E+01 0.200E+01
   -.117E+00 0.175E+02 0.149E+02   0.358E+01 -.154E+02 -.170E+02   -.340E+01 -.209E+01 0.201E+01
   0.779E+00 0.190E+02 0.947E+01   0.272E+01 -.168E+02 -.115E+02   -.344E+01 -.211E+01 0.204E+01
   -.202E+01 0.239E+02 0.171E+02   0.527E+01 -.216E+02 -.189E+02   -.319E+01 -.231E+01 0.178E+01
   0.991E+00 0.199E+02 0.144E+02   0.241E+01 -.176E+02 -.164E+02   -.334E+01 -.226E+01 0.194E+01
   0.698E+02 0.664E+02 -.186E+02   -.827E+02 -.791E+02 0.257E+02   0.105E+02 0.103E+02 -.583E+01
   0.666E+02 0.674E+02 -.187E+02   -.794E+02 -.801E+02 0.250E+02   0.104E+02 0.103E+02 -.512E+01
   0.658E+02 0.693E+02 -.157E+02   -.786E+02 -.819E+02 0.221E+02   0.104E+02 0.102E+02 -.521E+01
   0.654E+02 0.690E+02 -.187E+02   -.783E+02 -.817E+02 0.251E+02   0.104E+02 0.103E+02 -.526E+01
   -.265E+02 0.924E+02 -.339E+02   0.104E+02 -.105E+03 0.415E+02   0.132E+02 0.105E+02 -.619E+01
   0.631E+02 0.672E+02 -.188E+02   -.757E+02 -.799E+02 0.254E+02   0.102E+02 0.104E+02 -.533E+01
   0.655E+02 0.656E+02 -.177E+02   -.784E+02 -.782E+02 0.241E+02   0.105E+02 0.103E+02 -.522E+01
   0.656E+02 0.684E+02 -.196E+02   -.786E+02 -.810E+02 0.261E+02   0.105E+02 0.102E+02 -.531E+01
   -.666E+02 -.686E+02 0.149E+02   0.795E+02 0.811E+02 -.212E+02   -.105E+02 -.102E+02 0.516E+01
   -.643E+02 -.773E+02 0.141E+02   0.773E+02 0.895E+02 -.205E+02   -.105E+02 -.990E+01 0.527E+01
   -.697E+02 -.662E+02 0.184E+02   0.827E+02 0.785E+02 -.246E+02   -.106E+02 -.998E+01 0.507E+01
   -.692E+02 -.554E+02 0.846E+01   0.821E+02 0.679E+02 -.145E+02   -.104E+02 -.102E+02 0.492E+01
   -.649E+02 -.653E+02 0.168E+02   0.778E+02 0.779E+02 -.232E+02   -.104E+02 -.102E+02 0.521E+01
   -.650E+02 -.731E+02 0.211E+02   0.777E+02 0.863E+02 -.277E+02   -.103E+02 -.108E+02 0.537E+01
   -.622E+02 -.712E+02 0.237E+02   0.749E+02 0.841E+02 -.304E+02   -.103E+02 -.105E+02 0.549E+01
   -.634E+02 -.644E+02 0.198E+02   0.763E+02 0.769E+02 -.266E+02   -.104E+02 -.102E+02 0.553E+01
   -.294E+02 -.594E+02 -.842E+02   0.360E+02 0.673E+02 0.100E+03   -.538E+01 -.635E+01 -.131E+02
   -.120E+02 -.522E+02 -.110E+03   0.160E+02 0.609E+02 0.128E+03   -.326E+01 -.704E+01 -.143E+02
   -.359E+02 -.451E+02 -.904E+02   0.432E+02 0.528E+02 0.106E+03   -.596E+01 -.625E+01 -.127E+02
   -.335E+02 -.496E+02 -.899E+02   0.407E+02 0.572E+02 0.105E+03   -.586E+01 -.622E+01 -.126E+02
   -.322E+02 -.520E+02 -.919E+02   0.392E+02 0.597E+02 0.108E+03   -.570E+01 -.631E+01 -.128E+02
   -.348E+02 -.458E+02 -.940E+02   0.423E+02 0.531E+02 0.110E+03   -.609E+01 -.593E+01 -.127E+02
   -.292E+02 -.458E+02 -.904E+02   0.361E+02 0.536E+02 0.106E+03   -.564E+01 -.627E+01 -.127E+02
   -.332E+02 -.484E+02 -.882E+02   0.407E+02 0.559E+02 0.104E+03   -.607E+01 -.609E+01 -.124E+02
   0.364E+02 0.451E+02 0.928E+02   -.436E+02 -.527E+02 -.108E+03   0.589E+01 0.618E+01 0.126E+02
   0.322E+02 0.478E+02 0.876E+02   -.391E+02 -.555E+02 -.103E+03   0.561E+01 0.629E+01 0.128E+02
   0.393E+02 0.625E+02 0.926E+02   -.466E+02 -.705E+02 -.108E+03   0.592E+01 0.652E+01 0.123E+02
   0.356E+02 0.482E+02 0.915E+02   -.433E+02 -.558E+02 -.107E+03   0.626E+01 0.614E+01 0.127E+02
   0.282E+02 0.411E+02 0.931E+02   -.353E+02 -.488E+02 -.108E+03   0.578E+01 0.623E+01 0.124E+02
   0.325E+02 0.502E+02 0.850E+02   -.398E+02 -.579E+02 -.101E+03   0.591E+01 0.626E+01 0.127E+02
   0.307E+02 0.536E+02 0.940E+02   -.377E+02 -.612E+02 -.110E+03   0.572E+01 0.620E+01 0.127E+02
   0.323E+02 0.484E+02 0.928E+02   -.394E+02 -.561E+02 -.109E+03   0.584E+01 0.629E+01 0.128E+02
   -.107E+03 -.472E+01 0.741E+01   0.124E+03 0.630E+01 -.101E+02   -.141E+02 -.129E+01 0.214E+01
   -.600E+02 -.840E+00 -.879E+02   0.816E+02 -.659E+00 0.862E+02   -.176E+02 0.125E+01 0.150E+01
   -.106E+03 -.132E+00 0.893E+01   0.123E+03 0.187E+01 -.120E+02   -.138E+02 -.142E+01 0.242E+01
   -.104E+03 -.265E+01 0.936E+01   0.122E+03 0.436E+01 -.124E+02   -.138E+02 -.140E+01 0.240E+01
   -.103E+03 -.287E+01 0.800E+01   0.120E+03 0.416E+01 -.109E+02   -.139E+02 -.105E+01 0.230E+01
   -.104E+03 -.312E+01 0.965E+01   0.122E+03 0.460E+01 -.125E+02   -.144E+02 -.120E+01 0.230E+01
   -.102E+03 -.217E+00 0.993E+01   0.119E+03 0.161E+01 -.128E+02   -.140E+02 -.114E+01 0.228E+01
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 -----------------------------------------------------------------------------------------------
   0.176E+01 -.229E+01 0.302E+01   -.597E-12 0.522E-12 -.920E-12   -.143E+01 0.206E+01 -.251E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60179      2.63961      4.98929         0.004457      0.000540     -0.002059
      1.59311     -1.05102     11.89601         0.000459     -0.001093      0.000561
      1.79977     10.14769      5.01443         0.000220     -0.002503      0.004316
     -0.18841      6.46933     11.88472         0.002444      0.000645     -0.002301
     10.91305      2.61411      5.00893         0.000278      0.001334      0.000996
      8.92572     -1.03931     11.88202        -0.000580      0.001256     -0.001125
      9.10214     10.11897      5.01757         0.000259      0.004410     -0.000707
      7.11915      6.48112     11.86592         0.001050      0.003352      0.000089
     -0.05217      1.26640      1.86175        -0.000049     -0.002598      0.002543
     -2.02210     -2.40554      8.75782        -0.000126      0.000001      0.000841
     -1.86169      8.76583      1.86456        -0.000901     -0.003118     -0.000146
     -3.82627      5.12396      8.74948         0.000404     -0.002811      0.001150
      7.28030      1.24642      1.88882        -0.000482      0.000056      0.000386
      5.31389     -2.36631      8.72351         0.001161     -0.001469     -0.000542
      5.48260      8.77701      1.86622         0.000470      0.001761      0.000125
      3.48534      5.11999      8.75478        -0.000438     -0.000438      0.000436
      1.85976     -5.26916     12.34231        -0.000724     -0.006660     -0.006328
      2.04215      5.94982      5.45271         0.003024      0.000582      0.001050
      0.05868      2.29468     12.32557         0.007176     -0.003726     -0.002132
     11.18674     -1.58430      5.45334         0.005832      0.003869      0.000660
      9.17869     -5.23869     12.33067         0.000324     -0.001717      0.000365
      9.36989      5.94451      5.45228         0.004203     -0.003897     -0.003579
      7.37882      2.27748     12.33322         0.004004      0.002312      0.001295
     -0.30320      5.45394      1.42220        -0.003456      0.000452     -0.000610
     -2.27732      1.81472      8.31010         0.001718      0.001128      0.002876
     -2.12280     12.95886      1.40588         0.002676      0.002211     -0.002042
     -4.10246      9.29585      8.31101        -0.001781     -0.000640     -0.002293
      7.01746      5.44719      1.43399        -0.001570     -0.001627     -0.002101
      5.04303      1.78673      8.31048        -0.000819     -0.000823      0.000933
      5.22642     12.95907      1.42148         0.000600      0.005015     -0.001837
      3.22486      9.34140      8.30425        -0.002528     -0.000234     -0.001030
      3.82994      5.38904      1.16255        -0.001919     -0.004509     -0.005720
      1.84949      1.73576      8.04943        -0.003202      0.000499     -0.000884
      2.03394     12.89023      1.13977        -0.007710      0.000000      0.003857
      0.02879      9.28624      8.04504        -0.000370     -0.004175      0.001793
     11.15687      5.38579      1.16728        -0.000796      0.001203      0.001695
      9.19553      1.74181      8.06913         0.004386      0.003303      0.000259
      9.34943     12.90983      1.15397         0.003251      0.003721     -0.001730
      7.36335      9.23884      8.06172         0.001750     -0.001227      0.002683
     -0.29162     -1.50417      5.70905        -0.001638     -0.003727     -0.000725
     -2.28174     -5.16839     12.57143         0.006497     -0.000186     -0.004465
     -2.09130      6.01420      5.70978        -0.004598      0.007039      0.003964
     -4.08564      2.33576     12.58447         0.003117      0.003143     -0.000993
      7.11067     -1.50652      5.72990        -0.010450      0.000387      0.006245
      5.04482     -5.17854     12.59722        -0.000241     -0.000086     -0.001980
      5.22858      6.00001      5.71869         0.002278     -0.000428      0.003434
      3.24612      2.35005     12.58464        -0.006260      0.000396      0.000781
      3.77015      2.41149      1.04514         0.000754     -0.005002      0.001830
      1.76864     -1.27284      8.00891         0.008444     -0.002837     -0.001441
      1.97406      9.92116      1.05478        -0.000258     -0.000002     -0.001895
     -0.00728      6.29434      7.93955        -0.001729     -0.002966      0.003255
     11.10592      2.40191      1.06627        -0.000889     -0.004714      0.000262
      9.18679     -1.24149      7.96576         0.002400      0.002821      0.001499
      9.29996      9.92451      1.05945         0.005450     -0.000726     -0.001476
      7.31861      6.26070      7.94466        -0.000397     -0.001003      0.002028
     -0.23418      1.47980      5.81949         0.000094     -0.000814     -0.000132
     -2.22434     -2.18686     12.68711        -0.000180      0.000532     -0.006644
     -2.05264      8.99718      5.81596        -0.001557      0.002919      0.000465
     -4.02988      5.31219     12.68207        -0.004072      0.001360      0.000561
      7.10324      1.46724      5.83353         0.003501     -0.003988     -0.002308
      5.09568     -2.19441     12.70108         0.002482     -0.000714     -0.005232
      5.27579      8.98642      5.82327        -0.000924     -0.002202      0.002497
      3.29540      5.33227     12.68136        -0.003576      0.001831      0.001523
      3.64036     -0.21144      2.67293        -0.002459      0.006195     -0.001545
      1.61318     -3.87108      9.63953         0.002748     -0.001548     -0.002844
      1.83863      7.31368      2.72326         0.000161      0.004947     -0.002540
     -0.13286      3.67731      9.60312         0.000130     -0.002938     -0.000437
     10.96231     -0.21017      2.72541        -0.001472     -0.001579     -0.001363
      8.99042     -3.85806      9.61564         0.003831      0.001947      0.001540
      9.16264      7.31251      2.72647         0.007345      0.003167      0.003526
      7.18214      3.64927      9.61560         0.006080      0.003723      0.004290
     -0.09903      4.08984      4.15047        -0.006131      0.001480      0.003184
     -2.08282      0.42619     11.02614         0.003876     -0.003353     -0.002441
     -1.96574     11.59561      4.11906        -0.007849     -0.004207      0.008321
     -3.89026      7.92597     11.02828         0.003312     -0.003479     -0.002211
      7.22539      4.07955      4.16004         0.001330      0.000642      0.001625
      5.23698      0.41610     11.03592         0.003114      0.003529     -0.000618
      5.46217     11.59040      4.14784        -0.003001      0.000195      0.000936
      3.43427      7.94526     11.02277        -0.002036     -0.000012     -0.002223
     -1.80683     -1.94313      5.85609         0.000556     -0.002945      0.005709
     -3.80225     -5.61222     12.70373        -0.003509     -0.001283      0.001918
     -3.61369      5.57460      5.83909        -0.001117     -0.000722      0.002366
     -5.60683      1.89484     12.71900        -0.001574      0.001130     -0.000388
      5.60544     -1.96548      5.91759         0.003911     -0.004035     -0.001393
      3.52689     -5.63333     12.73189        -0.000633     -0.002550     -0.000165
      3.70515      5.56268      5.84564         0.001050      0.000778     -0.001409
      1.72280      1.91586     12.71749        -0.011053      0.000903     -0.004731
      5.35310      5.82650      1.03886         0.002761      0.003325      0.001385
      3.37651      2.15612      7.91994         0.001886      0.000509     -0.001922
      3.55903     13.31964      1.02485         0.003615      0.003674     -0.000340
      1.55472      9.72031      7.92601        -0.004299     -0.000523      0.004099
     12.67935      5.82604      1.03657         0.000499      0.001839     -0.001503
     10.70995      2.20455      7.92742        -0.003445      0.000811     -0.000689
     10.86995     13.35236      1.01244        -0.002676      0.002752     -0.000281
      8.88557      9.67000      7.91811         0.000742      0.001997     -0.002470
      3.87756      1.35055      2.25773         0.001382      0.001509      0.001434
      1.79502     -2.28771      9.26498        -0.005983     -0.003581     -0.000083
      2.10198      8.86839      2.27752         0.000582     -0.000364      0.002744
      0.12405      5.23696      9.16213         0.000949      0.001302     -0.002181
     11.22188      1.34988      2.29261        -0.001156      0.003697      0.000951
      9.29145     -2.30451      9.18310        -0.000954      0.002596     -0.000815
      9.41698      8.87063      2.28380         0.000820     -0.000100      0.000280
      7.44906      5.20220      9.16295        -0.004940      0.000867      0.001093
     -0.36020      2.53402      4.59734         0.000077      0.002421     -0.004221
     -2.33802     -1.13314     11.46281        -0.002573      0.000575      0.000196
     -2.20310     10.04386      4.58715         0.003866      0.008477     -0.006687
     -4.16496      6.37153     11.46630        -0.000488     -0.000680     -0.001002
      6.97421      2.52499      4.61380         0.001443      0.002161     -0.002515
      4.97228     -1.13890     11.47958         0.000544     -0.003798     -0.001821
      5.17959     10.03802      4.59482        -0.001988      0.001525     -0.002826
      3.17207      6.38392     11.45419         0.001706     -0.000698      0.002515
      5.02601      2.31678      0.09392        -0.000401      0.002259      0.001958
      3.08959     -1.44250      7.15430        -0.001074     -0.000425      0.002086
      3.22111      9.85404      0.08554         0.002484      0.002119     -0.003222
      1.23886      6.21821      6.96943         0.006230      0.001930      0.000195
     12.35520      2.31531      0.09990        -0.001908      0.003223      0.000204
     10.42809     -1.32508      6.99270        -0.011024      0.003745      0.004131
     10.54953      9.83845      0.09547        -0.002597      0.001463      0.004317
      8.56252      6.19501      6.97090        -0.001760      0.002266      0.002978
     -1.47923      1.55606      6.78929         0.003883      0.000347     -0.001171
     -3.46954     -2.10485     13.65891        -0.000804     -0.001094      0.001046
     -3.29529      9.06227      6.79039        -0.001998     -0.001022      0.003010
     -5.26915      5.39374     13.65946         0.003763     -0.001646     -0.000465
      5.84809      1.52756      6.79276         0.001940      0.003136      0.000635
      3.85322     -2.11357     13.67483        -0.002615     -0.001442      0.000109
      4.01665      9.07705      6.77673        -0.000880     -0.003460     -0.003045
      2.05007      5.40904     13.65251         0.002381     -0.002726     -0.007248
      4.84908     -1.08365      2.04330         0.006820     -0.003804      0.000021
      2.83772     -4.71070      8.97549        -0.000446     -0.000510      0.003456
      3.04749      6.42758      2.09825         0.002455     -0.000498      0.003328
      1.07913      2.79182      8.97922         0.003579     -0.004378     -0.004601
     12.17513     -1.08773      2.09591         0.001874      0.002573      0.001232
     10.19720     -4.76113      9.01120         0.002884     -0.000646     -0.000971
     10.37490      6.42906      2.10135         0.000326      0.000361      0.001374
      8.40171      2.76114      9.01576         0.000786      0.002259      0.002577
     -1.31001      4.97808      4.76906         0.003546     -0.010242     -0.009515
     -3.30359      1.29495     11.65141        -0.002296      0.001338     -0.003745
      0.44247     -2.54288      4.73635        -0.001594     -0.003067      0.001278
     -5.09647      8.82465     11.64260        -0.007520      0.005863      0.002415
      6.00949      4.96040      4.78096         0.000715      0.002223     -0.002309
      4.02515      1.30475     11.65256        -0.004211      0.004929      0.002241
      4.27426     12.49902      4.77296         0.005638     -0.000526     -0.002605
      2.22514      8.82309     11.65674         0.000497      0.000650      0.000285
      3.79251     -0.23146      4.26298         0.002138      0.000583      0.007930
      1.73087     -3.95015     11.22368        -0.000385      0.000388      0.006733
      1.93486      7.26523      4.31470        -0.000311      0.000193      0.004887
     -0.04106      3.61909     11.19470         0.002421     -0.002742      0.002282
     11.05460     -0.26891      4.31700        -0.000512      0.002018     -0.000551
      9.05934     -3.91202     11.20821        -0.002238      0.002176      0.001891
      9.25825      7.26362      4.31844         0.001200      0.000521     -0.000249
      7.25991      3.60376     11.20818         0.001821      0.000784     -0.001408
     -0.18843      4.13583      2.55826         0.000219     -0.004634     -0.005737
     -2.16784      0.48852      9.43498        -0.002273     -0.003933      0.002067
     -2.04811     11.62842      2.52910         0.002071     -0.006212     -0.007607
     -3.97842      7.97088      9.43599        -0.002083      0.003706     -0.004081
      7.12501      4.12719      2.56857         0.002226     -0.000759     -0.003979
      5.15308      0.46989      9.44463         0.003147     -0.005003      0.001420
      5.36212     11.64057      2.55576         0.000823     -0.000925      0.000040
      3.33985      8.01564      9.43221        -0.001205     -0.000774     -0.001165
      3.67874      3.87843      1.72380        -0.002918     -0.001363      0.002005
      1.67758      0.22755      8.61267        -0.006572      0.001295      0.004376
      1.87121     11.39149      1.72834        -0.002194      0.000101      0.001951
     -0.11840      7.76992      8.60080         0.001784      0.003433     -0.000197
     11.01174      3.87546      1.73326        -0.003013      0.000963      0.001677
      9.08712      0.22939      8.63572        -0.005647     -0.000959      0.004225
      9.20363     11.40033      1.71947        -0.002387     -0.002750      0.004434
      7.21411      7.72764      8.62363        -0.001611      0.003488     -0.001797
     -0.13461      0.00706      5.15232        -0.000671     -0.002741     -0.007196
     -2.13410     -3.65669     12.01090        -0.000971     -0.002045      0.000459
     -1.94105      7.52562      5.14838         0.001102     -0.003736     -0.001664
     -3.94297      3.84208     12.01014         0.003057     -0.001406     -0.003621
      7.23102      0.00256      5.15590         0.003324      0.000491     -0.000839
      5.18529     -3.66787     12.03454         0.000485     -0.000020      0.000415
      5.37583      7.51173      5.16023        -0.002527      0.002426     -0.000030
      3.39802      3.85890     12.01596         0.005094     -0.006073      0.002318
      1.30817      4.55061      4.72765         0.004702     -0.001615     -0.001681
     -0.67919      0.89611     11.60430        -0.001600      0.000038      0.002002
     -0.56090     12.07274      4.69106         0.004951     -0.000208      0.009113
     -2.48071      8.37161     11.61349         0.003111      0.000032     -0.000441
      8.63466      4.54683      4.72624         0.000911     -0.002919      0.000651
      6.64409      0.87734     11.61280         0.000324     -0.003868     -0.001725
      6.87351     12.04083      4.72514         0.000064     -0.000220      0.003536
      4.84258      8.40091     11.60147         0.001243     -0.000257      0.000363
      2.22384     -0.68824      2.13938        -0.001094      0.006868      0.001468
      0.21426     -4.34825      9.05935        -0.005300      0.003186     -0.000570
      0.42999      6.85249      2.14982        -0.003170     -0.000375     -0.000708
     -1.54076      3.21385      9.03107         0.001710      0.001343      0.001117
      9.55566     -0.67373      2.14709        -0.001185      0.003365      0.000130
      7.58461     -4.30254      9.02101        -0.002021      0.003287      0.003169
      7.75364      6.84613      2.15835        -0.005130     -0.000130     -0.000636
      5.77853      3.18727      9.03112        -0.003816      0.002826      0.000170
      1.16848      1.77170      6.57645         0.001880     -0.001908     -0.003402
     -0.82393     -1.89154     13.44871         0.004940      0.002205      0.008079
     -0.65296      9.31376      6.56987        -0.004425     -0.001172     -0.005594
     -2.61822      5.59738     13.42572         0.004250      0.003443      0.002010
      8.49595      1.77029      6.60525        -0.002262      0.003289     -0.007228
      6.49866     -1.89643     13.45648        -0.001140     -0.001446     -0.001231
      6.66797      9.27671      6.59699         0.000424     -0.000371      0.004026
      4.69130      5.63692     13.44341        -0.003526     -0.005192     -0.002217
      2.37198      2.11747      0.28408        -0.003530     -0.000822     -0.002578
      0.41669     -1.55556      7.16610        -0.001449     -0.005997      0.004818
      0.57460      9.62091      0.29535        -0.002000      0.002825      0.000643
     -1.40467      5.98327      7.17987         0.000482     -0.004293     -0.002415
      9.70667      2.10276      0.30668         0.002052      0.001782      0.001098
      7.80264     -1.52916      7.19263         0.000962      0.002073     -0.002675
      7.90078      9.62806      0.29764         0.001702     -0.002106     -0.003748
      5.91636      5.96403      7.18800        -0.000076      0.002188     -0.000425
      3.84852     -1.55899      5.49086        -0.003973     -0.003232     -0.001327
 -----------------------------------------------------------------------------------
    total drift:                                0.025077      0.075027      0.070489


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84856019 eV

  energy  without entropy=    -2156.84856019  energy(sigma->0) =    -2156.84856019

 d Force = 0.3365514E-07[ 0.405E-07, 0.268E-07]  d Energy = 0.6345126E-06-0.601E-06
 d Force = 0.1933010E-02[ 0.193E-02, 0.193E-02]  d Ewald  = 0.1933009E-02 0.907E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.5789: real time      1.5854


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0201: real time      0.0928
    FEWALD:  cpu time      0.0107: real time      0.0108
    ORTHCH:  cpu time      0.6749: real time      0.6780
    POTLOK:  cpu time      1.5776: real time      1.5843
    EDDIAG:  cpu time     81.5871: real time     82.0013
    CHARGE:  cpu time      0.2230: real time      0.2243
 writing wavefunctions
     LOOP+:  cpu time    677.5505: real time    687.4355


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0553
    SETDIJ:  cpu time      1.5196: real time      1.5264
    TRIAL :  cpu time     83.6373: real time     84.0978
    CORREC:  cpu time     83.5240: real time     83.9445
    CHARGE:  cpu time      0.2237: real time      0.2247
    --------------------------------------------
      LOOP:  cpu time    168.9749: real time    169.8649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9263440E-02  (-0.7836410E-02)
 number of electron    1124.9999999 magnetization       3.0000002
 augmentation part      144.4797851 magnetization       2.2102744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.49948907
  -Hartree energ DENC   =    -27406.11438843
  -exchange      EXHF   =      4799.30012145
  -V(xc)+E(xc)   XCENC  =      1949.76672847
  PAW double counting   =    317145.05020297  -316314.49880926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.22755207
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.83929578 eV

  energy without entropy =    -2156.83929578  energy(sigma->0) =    -2156.83929578
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0552
    SETDIJ:  cpu time      1.5200: real time      1.5257
    TRIAL :  cpu time     83.7298: real time     84.1853
    CORREC:  cpu time     86.3212: real time     86.7672
    CHARGE:  cpu time      0.2222: real time      0.2233
    --------------------------------------------
      LOOP:  cpu time    171.8491: real time    172.7706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7836396E-02  (-0.1259679E-02)
 number of electron    1124.9999999 magnetization       3.0000002
 augmentation part      144.4808527 magnetization       2.2102884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.49948907
  -Hartree energ DENC   =    -27405.41737528
  -exchange      EXHF   =      4799.28541774
  -V(xc)+E(xc)   XCENC  =      1949.75881951
  PAW double counting   =    317133.44243450  -316302.88892332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.91190641
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84713218 eV

  energy without entropy =    -2156.84713218  energy(sigma->0) =    -2156.84713218
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0559: real time      0.0562
    SETDIJ:  cpu time      1.5219: real time      1.5280
    TRIAL :  cpu time     83.8570: real time     84.3157
    CORREC:  cpu time     83.8386: real time     84.2719
    CHARGE:  cpu time      0.2234: real time      0.2248
    --------------------------------------------
      LOOP:  cpu time    169.4978: real time    170.4110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1259678E-02  (-0.2148040E-03)
 number of electron    1124.9999999 magnetization       3.0000002
 augmentation part      144.4806359 magnetization       2.2102611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.49948907
  -Hartree energ DENC   =    -27405.68401725
  -exchange      EXHF   =      4799.30056012
  -V(xc)+E(xc)   XCENC  =      1949.76727870
  PAW double counting   =    317128.09757345  -316297.55115171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.66303625
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84839186 eV

  energy without entropy =    -2156.84839186  energy(sigma->0) =    -2156.84839186
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0561
    SETDIJ:  cpu time      1.5230: real time      1.5290
    TRIAL :  cpu time     90.5222: real time     91.0349
    CORREC:  cpu time     83.9017: real time     84.3437
    CHARGE:  cpu time      0.2249: real time      0.2259
    --------------------------------------------
      LOOP:  cpu time    176.2292: real time    177.1932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2148043E-03  (-0.4489651E-04)
 number of electron    1124.9999999 magnetization       3.0000002
 augmentation part      144.4805070 magnetization       2.2102807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.49948907
  -Hartree energ DENC   =    -27405.71148431
  -exchange      EXHF   =      4799.29753837
  -V(xc)+E(xc)   XCENC  =      1949.76601604
  PAW double counting   =    317126.74601732  -316296.19883074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.63226444
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84860666 eV

  energy without entropy =    -2156.84860666  energy(sigma->0) =    -2156.84860666
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0561
    SETDIJ:  cpu time      1.5238: real time      1.5297
    TRIAL :  cpu time     83.8599: real time     84.2859
    CORREC:  cpu time     84.9428: real time     85.3841
    CHARGE:  cpu time      0.2238: real time      0.2248
    --------------------------------------------
      LOOP:  cpu time    170.6169: real time    171.4937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4489639E-04  (-0.1081745E-04)
 number of electron    1124.9999999 magnetization       3.0000002
 augmentation part      144.4805356 magnetization       2.2102778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.49948907
  -Hartree energ DENC   =    -27405.68350850
  -exchange      EXHF   =      4799.29443728
  -V(xc)+E(xc)   XCENC  =      1949.76455779
  PAW double counting   =    317126.14245261  -316295.59614702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.65484482
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84865156 eV

  energy without entropy =    -2156.84865156  energy(sigma->0) =    -2156.84865156
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0567: real time      0.0570
    SETDIJ:  cpu time      1.5256: real time      1.5317
    TRIAL :  cpu time     83.9246: real time     84.3537
    CORREC:  cpu time     83.6928: real time     84.1243
    CHARGE:  cpu time      0.2252: real time      0.2266
    --------------------------------------------
      LOOP:  cpu time    169.4260: real time    170.3067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1081741E-04  (-0.3292053E-05)
 number of electron    1124.9999999 magnetization       3.0000002
 augmentation part      144.4805929 magnetization       2.2102783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.49948907
  -Hartree energ DENC   =    -27405.68304946
  -exchange      EXHF   =      4799.29488341
  -V(xc)+E(xc)   XCENC  =      1949.76480069
  PAW double counting   =    317126.06383483  -316295.51732042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.65621252
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84866238 eV

  energy without entropy =    -2156.84866238  energy(sigma->0) =    -2156.84866238
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0559
    SETDIJ:  cpu time      1.5213: real time      1.5277
    TRIAL :  cpu time     83.8092: real time     84.2451
    CORREC:  cpu time     84.6241: real time     85.1005
    CHARGE:  cpu time      0.2249: real time      0.2260
    --------------------------------------------
      LOOP:  cpu time    170.2444: real time    171.1669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3291645E-05  (-0.1536033E-05)
 number of electron    1124.9999999 magnetization       3.0000002
 augmentation part      144.4806124 magnetization       2.2102790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.49948907
  -Hartree energ DENC   =    -27405.69194093
  -exchange      EXHF   =      4799.29571628
  -V(xc)+E(xc)   XCENC  =      1949.76523163
  PAW double counting   =    317125.99611124  -316295.44977410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.64841088
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84866567 eV

  energy without entropy =    -2156.84866567  energy(sigma->0) =    -2156.84866567
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0559
    SETDIJ:  cpu time      1.5208: real time      1.5267
    TRIAL :  cpu time     83.9390: real time     84.3704
    CORREC:  cpu time     86.4263: real time     86.8777
    CHARGE:  cpu time      0.2233: real time      0.2243
    --------------------------------------------
      LOOP:  cpu time    172.1662: real time    173.0675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1536108E-05  (-0.8094483E-06)
 number of electron    1124.9999999 magnetization       3.0000002
 augmentation part      144.4806009 magnetization       2.2102778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.49948907
  -Hartree energ DENC   =    -27405.69417931
  -exchange      EXHF   =      4799.29580551
  -V(xc)+E(xc)   XCENC  =      1949.76528140
  PAW double counting   =    317125.87451341  -316295.32832255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.64616675
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84866720 eV

  energy without entropy =    -2156.84866720  energy(sigma->0) =    -2156.84866720
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0555
    SETDIJ:  cpu time      1.5190: real time      1.5248
    TRIAL :  cpu time     92.1006: real time     92.5793
    CORREC:  cpu time     83.3773: real time     83.8004
    EDDIAG:  cpu time     81.5423: real time     81.9552
    CHARGE:  cpu time      0.2391: real time      0.2401
    --------------------------------------------
      LOOP:  cpu time    258.8435: real time    260.1687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8093011E-06  (-0.4094418E-06)
 number of electron    1124.9999999 magnetization       3.0000002
 augmentation part      144.4806053 magnetization       2.2102788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.49948907
  -Hartree energ DENC   =    -27405.69194356
  -exchange      EXHF   =      4799.29556818
  -V(xc)+E(xc)   XCENC  =      1949.76514642
  PAW double counting   =    317125.75880688  -316295.21254306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.64807631
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84866801 eV

  energy without entropy =    -2156.84866801  energy(sigma->0) =    -2156.84866801
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8975


 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  -6.4509       2  -6.3481       3  -6.4358       4  -6.3649       5  -6.4151
       6  -6.3727       7  -6.3754       8  -6.3863       9  -6.4158      10  -6.3639
      11  -6.3879      12  -6.3639      13  -6.4148      14  -6.1813      15  -6.3961
      16  -6.4149      17 -69.3432      18 -69.4020      19 -69.3958      20 -69.3617
      21 -69.3961      22 -69.4025      23 -69.3808      24 -69.4122      25 -69.3856
      26 -69.4075      27 -69.3708      28 -69.3996      29 -69.3842      30 -69.4170
      31 -69.4230      32 -84.0309      33 -84.0458      34 -84.0272      35 -84.0449
      36 -84.0302      37 -84.0156      38 -84.0190      39 -84.0066      40 -84.0118
      41 -84.0287      42 -84.0253      43 -84.0145      44 -83.8764      45 -84.0178
      46 -84.0345      47 -84.0161      48 -83.9903      49 -83.9710      50 -84.0164
      51 -84.0306      52 -84.0239      53 -83.9583      54 -84.0086      55 -84.0212
      56 -84.0244      57 -84.0270      58 -84.0367      59 -84.0112      60 -84.0061
      61 -84.0001      62 -84.0251      63 -84.0159      64 -83.6904      65 -83.6314
      66 -83.6813      67 -83.6960      68 -83.6854      69 -83.6757      70 -83.6867
      71 -83.6730      72 -83.6866      73 -83.6665      74 -83.7036      75 -83.6874
      76 -83.6875      77 -83.6595      78 -83.6790      79 -83.6787      80 -64.7129
      81 -64.7587      82 -64.7561      83 -64.7532      84 -64.6453      85 -64.7615
      86 -64.7700      87 -64.7439      88 -64.7634      89 -64.7616      90 -64.7684
      91 -64.7481      92 -64.7610      93 -64.7524      94 -64.7596      95 -64.7410
      96 -65.5760      97 -65.5360      98 -65.5704      99 -65.5822     100 -65.5688
     101 -65.5660     102 -65.5655     103 -65.5700     104 -65.5776     105 -65.5609
     106 -65.6181     107 -65.5665     108 -65.5717     109 -65.5449     110 -65.5753
     111 -65.5761     112 -64.6387     113 -64.7007     114 -64.6445     115 -64.6438
     116 -64.6567     117 -64.6256     118 -64.6311     119 -64.6527     120 -64.6519
     121 -64.6535     122 -64.6530     123 -64.6524     124 -64.6384     125 -64.6274
     126 -64.6532     127 -64.6423     128 -65.4811     129 -65.4355     130 -65.4525
     131 -65.4598     132 -65.4449     133 -65.4347     134 -65.4516     135 -65.4374
     136 -65.4466     137 -65.4394     138 -65.4780     139 -65.4554     140 -65.4600
     141 -65.4349     142 -65.4220     143 -65.4393     144 -64.7060     145 -64.3768
     146 -64.4262     147 -64.4281     148 -64.4293     149 -64.4097     150 -64.4246
     151 -64.4140     152 -64.4267     153 -64.4097     154 -64.4649     155 -64.4222
     156 -64.4259     157 -64.3982     158 -64.4374     159 -64.4186     160 -65.4552
     161 -65.4709     162 -65.4440     163 -65.4328     164 -65.4400     165 -65.4346
     166 -65.4283     167 -65.4368     168 -65.4619     169 -65.4396     170 -65.4409
     171 -65.4287     172 -65.4076     173 -65.4181     174 -65.4472     175 -65.4373
     176 -64.3982     177 -64.3846     178 -64.6899     179 -64.4037     180 -64.3993
     181 -64.3789     182 -64.4046     183 -64.3930     184 -64.4565     185 -64.3714
     186 -64.3957     187 -64.3934     188 -64.3997     189 -64.3881     190 -64.3939
     191 -64.3872     192 -65.5361     193 -65.5343     194 -65.5238     195 -65.5267
     196 -65.5247     197 -65.5125     198 -65.5259     199 -65.5165     200 -65.5319
     201 -65.5692     202 -65.5266     203 -65.5188     204 -65.5222     205 -65.4526
     206 -65.5163     207 -65.5310     208 -41.6557



 E-fermi :  -0.8667     XC(G=0):  -6.7119     alpha+bet : -9.1957

 Fermi energy:        -1.5395407637

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7908      1.00000
      2     -23.7652      1.00000
      3     -23.7542      1.00000
      4     -23.7505      1.00000
      5     -23.6389      1.00000
      6     -23.6289      1.00000
      7     -23.6146      1.00000
      8     -23.6130      1.00000
      9     -23.3742      1.00000
     10     -23.3439      1.00000
     11     -23.3370      1.00000
     12     -23.3182      1.00000
     13     -23.3054      1.00000
     14     -23.2868      1.00000
     15     -23.2719      1.00000
     16     -23.2534      1.00000
     17     -23.0715      1.00000
     18     -23.0464      1.00000
     19     -23.0334      1.00000
     20     -23.0213      1.00000
     21     -23.0191      1.00000
     22     -23.0129      1.00000
     23     -23.0002      1.00000
     24     -22.9961      1.00000
     25     -22.9924      1.00000
     26     -22.9807      1.00000
     27     -22.9615      1.00000
     28     -22.9585      1.00000
     29     -22.6277      1.00000
     30     -22.5930      1.00000
     31     -22.5770      1.00000
     32     -22.5550      1.00000
     33     -22.4581      1.00000
     34     -22.3886      1.00000
     35     -22.3728      1.00000
     36     -22.3581      1.00000
     37     -22.3517      1.00000
     38     -22.3307      1.00000
     39     -22.3173      1.00000
     40     -22.3110      1.00000
     41     -22.2997      1.00000
     42     -22.2988      1.00000
     43     -22.2794      1.00000
     44     -22.2688      1.00000
     45     -21.8528      1.00000
     46     -21.8515      1.00000
     47     -21.8320      1.00000
     48     -21.8283      1.00000
     49     -21.8252      1.00000
     50     -21.8247      1.00000
     51     -21.8227      1.00000
     52     -21.8188      1.00000
     53     -21.8156      1.00000
     54     -21.8127      1.00000
     55     -21.8113      1.00000
     56     -21.8104      1.00000
     57     -21.8025      1.00000
     58     -21.8023      1.00000
     59     -21.7999      1.00000
     60     -21.7977      1.00000
     61     -21.7961      1.00000
     62     -21.7934      1.00000
     63     -21.7838      1.00000
     64     -21.7800      1.00000
     65     -21.7399      1.00000
     66     -21.5483      1.00000
     67     -21.5058      1.00000
     68     -21.4906      1.00000
     69     -21.4878      1.00000
     70     -21.4687      1.00000
     71     -21.4152      1.00000
     72     -21.4049      1.00000
     73     -21.3932      1.00000
     74     -21.3740      1.00000
     75     -21.3726      1.00000
     76     -21.3611      1.00000
     77     -21.3574      1.00000
     78     -21.3548      1.00000
     79     -21.3485      1.00000
     80     -21.2657      1.00000
     81     -21.2349      1.00000
     82     -21.1781      1.00000
     83     -21.1396      1.00000
     84     -21.1211      1.00000
     85     -21.1014      1.00000
     86     -21.0971      1.00000
     87     -21.0805      1.00000
     88     -21.0619      1.00000
     89     -21.0599      1.00000
     90     -21.0450      1.00000
     91     -21.0364      1.00000
     92     -21.0192      1.00000
     93     -21.0054      1.00000
     94     -20.9974      1.00000
     95     -20.9915      1.00000
     96     -20.9876      1.00000
     97     -20.9836      1.00000
     98     -20.9772      1.00000
     99     -20.9627      1.00000
    100     -20.9522      1.00000
    101     -20.9515      1.00000
    102     -20.9454      1.00000
    103     -20.9389      1.00000
    104     -20.9357      1.00000
    105     -20.9316      1.00000
    106     -20.9287      1.00000
    107     -20.9218      1.00000
    108     -20.9210      1.00000
    109     -20.9013      1.00000
    110     -20.8969      1.00000
    111     -20.8853      1.00000
    112     -20.8568      1.00000
    113     -20.7679      1.00000
    114     -20.7468      1.00000
    115     -20.7401      1.00000
    116     -20.7338      1.00000
    117     -20.7279      1.00000
    118     -20.7209      1.00000
    119     -20.7177      1.00000
    120     -20.7110      1.00000
    121     -20.6365      1.00000
    122     -20.5575      1.00000
    123     -20.5522      1.00000
    124     -20.5511      1.00000
    125     -20.5494      1.00000
    126     -20.5449      1.00000
    127     -20.5427      1.00000
    128     -20.5376      1.00000
    129     -13.7381      1.00000
    130     -13.7184      1.00000
    131     -13.7143      1.00000
    132     -13.7078      1.00000
    133     -13.7040      1.00000
    134     -13.7032      1.00000
    135     -13.6980      1.00000
    136     -13.6975      1.00000
    137     -13.6867      1.00000
    138     -13.6844      1.00000
    139     -13.6804      1.00000
    140     -13.6795      1.00000
    141     -13.6786      1.00000
    142     -13.6782      1.00000
    143     -13.6757      1.00000
    144     -13.6676      1.00000
    145     -13.6663      1.00000
    146     -13.6659      1.00000
    147     -13.6637      1.00000
    148     -13.6605      1.00000
    149     -13.6579      1.00000
    150     -13.6567      1.00000
    151     -13.6547      1.00000
    152     -13.6522      1.00000
    153     -13.6504      1.00000
    154     -13.6454      1.00000
    155     -13.6393      1.00000
    156     -13.6379      1.00000
    157     -13.6363      1.00000
    158     -13.6333      1.00000
    159     -13.6330      1.00000
    160     -13.6317      1.00000
    161     -13.6303      1.00000
    162     -13.6293      1.00000
    163     -13.6273      1.00000
    164     -13.6170      1.00000
    165     -13.6142      1.00000
    166     -13.6068      1.00000
    167     -13.6033      1.00000
    168     -13.5940      1.00000
    169     -13.5895      1.00000
    170     -13.5871      1.00000
    171     -13.5817      1.00000
    172     -13.5796      1.00000
    173     -13.5705      1.00000
    174     -13.4823      1.00000
    175     -13.4597      1.00000
    176     -13.4126      1.00000
    177     -11.7988      1.00000
    178     -11.6846      1.00000
    179     -11.6181      1.00000
    180     -11.5815      1.00000
    181     -11.1986      1.00000
    182     -11.1934      1.00000
    183     -11.0760      1.00000
    184     -11.0636      1.00000
    185     -11.0233      1.00000
    186     -10.9476      1.00000
    187     -10.9414      1.00000
    188     -10.8995      1.00000
    189     -10.8941      1.00000
    190     -10.8338      1.00000
    191     -10.7963      1.00000
    192     -10.7384      1.00000
    193     -10.3982      1.00000
    194     -10.3654      1.00000
    195     -10.3161      1.00000
    196     -10.3018      1.00000
    197     -10.2632      1.00000
    198     -10.2248      1.00000
    199     -10.1815      1.00000
    200     -10.1526      1.00000
    201     -10.0733      1.00000
    202     -10.0481      1.00000
    203     -10.0210      1.00000
    204     -10.0104      1.00000
    205      -9.4649      1.00000
    206      -9.2810      1.00000
    207      -9.1650      1.00000
    208      -9.1463      1.00000
    209      -9.1266      1.00000
    210      -9.1104      1.00000
    211      -9.0947      1.00000
    212      -9.0825      1.00000
    213      -9.0713      1.00000
    214      -9.0300      1.00000
    215      -9.0086      1.00000
    216      -8.9012      1.00000
    217      -8.8648      1.00000
    218      -8.7180      1.00000
    219      -8.6614      1.00000
    220      -8.6311      1.00000
    221      -8.5030      1.00000
    222      -8.4152      1.00000
    223      -8.3089      1.00000
    224      -8.2622      1.00000
    225      -8.2382      1.00000
    226      -8.2309      1.00000
    227      -8.2155      1.00000
    228      -8.2133      1.00000
    229      -8.1941      1.00000
    230      -8.1931      1.00000
    231      -8.1817      1.00000
    232      -8.1545      1.00000
    233      -8.1223      1.00000
    234      -8.1051      1.00000
    235      -8.0890      1.00000
    236      -8.0741      1.00000
    237      -8.0497      1.00000
    238      -8.0322      1.00000
    239      -8.0250      1.00000
    240      -8.0057      1.00000
    241      -7.9821      1.00000
    242      -7.9616      1.00000
    243      -7.9419      1.00000
    244      -7.9123      1.00000
    245      -7.8551      1.00000
    246      -7.8399      1.00000
    247      -7.8308      1.00000
    248      -7.7975      1.00000
    249      -7.7793      1.00000
    250      -7.7633      1.00000
    251      -7.7563      1.00000
    252      -7.7016      1.00000
    253      -7.6848      1.00000
    254      -7.6662      1.00000
    255      -7.6574      1.00000
    256      -7.6347      1.00000
    257      -7.5837      1.00000
    258      -7.3024      1.00000
    259      -7.1087      1.00000
    260      -7.0387      1.00000
    261      -7.0300      1.00000
    262      -7.0227      1.00000
    263      -7.0100      1.00000
    264      -7.0043      1.00000
    265      -6.9882      1.00000
    266      -6.9808      1.00000
    267      -6.9714      1.00000
    268      -6.9702      1.00000
    269      -6.9504      1.00000
    270      -6.8861      1.00000
    271      -6.8788      1.00000
    272      -6.8385      1.00000
    273      -6.8304      1.00000
    274      -6.8238      1.00000
    275      -6.8186      1.00000
    276      -6.8134      1.00000
    277      -6.8034      1.00000
    278      -6.7718      1.00000
    279      -6.7474      1.00000
    280      -6.6832      1.00000
    281      -6.6710      1.00000
    282      -6.6637      1.00000
    283      -6.6565      1.00000
    284      -6.6500      1.00000
    285      -6.6267      1.00000
    286      -6.6148      1.00000
    287      -6.6005      1.00000
    288      -6.5489      1.00000
    289      -6.5316      1.00000
    290      -6.5246      1.00000
    291      -6.5020      1.00000
    292      -6.4925      1.00000
    293      -6.4906      1.00000
    294      -6.4561      1.00000
    295      -6.4276      1.00000
    296      -6.4221      1.00000
    297      -6.4014      1.00000
    298      -6.3754      1.00000
    299      -6.3714      1.00000
    300      -6.3468      1.00000
    301      -6.3352      1.00000
    302      -6.3320      1.00000
    303      -6.3297      1.00000
    304      -6.2751      1.00000
    305      -6.2381      1.00000
    306      -6.2076      1.00000
    307      -6.1264      1.00000
    308      -6.1127      1.00000
    309      -6.0874      1.00000
    310      -6.0065      1.00000
    311      -5.9963      1.00000
    312      -5.9851      1.00000
    313      -5.9739      1.00000
    314      -5.9490      1.00000
    315      -5.8030      1.00000
    316      -5.7609      1.00000
    317      -5.6930      1.00000
    318      -5.6616      1.00000
    319      -5.6360      1.00000
    320      -5.6316      1.00000
    321      -5.6068      1.00000
    322      -5.5962      1.00000
    323      -5.5773      1.00000
    324      -5.5581      1.00000
    325      -5.5453      1.00000
    326      -5.5351      1.00000
    327      -5.5077      1.00000
    328      -5.4769      1.00000
    329      -5.4729      1.00000
    330      -5.4161      1.00000
    331      -5.3825      1.00000
    332      -5.3716      1.00000
    333      -5.3288      1.00000
    334      -5.2967      1.00000
    335      -5.2639      1.00000
    336      -5.2276      1.00000
    337      -5.2016      1.00000
    338      -5.1931      1.00000
    339      -5.1785      1.00000
    340      -5.1696      1.00000
    341      -5.1648      1.00000
    342      -5.1521      1.00000
    343      -5.1501      1.00000
    344      -5.1360      1.00000
    345      -5.1268      1.00000
    346      -5.1088      1.00000
    347      -5.0922      1.00000
    348      -5.0840      1.00000
    349      -5.0516      1.00000
    350      -5.0245      1.00000
    351      -5.0200      1.00000
    352      -5.0027      1.00000
    353      -4.9932      1.00000
    354      -4.9875      1.00000
    355      -4.9753      1.00000
    356      -4.9695      1.00000
    357      -4.9546      1.00000
    358      -4.9458      1.00000
    359      -4.9333      1.00000
    360      -4.9112      1.00000
    361      -4.9011      1.00000
    362      -4.8859      1.00000
    363      -4.8754      1.00000
    364      -4.8507      1.00000
    365      -4.8379      1.00000
    366      -4.8191      1.00000
    367      -4.8031      1.00000
    368      -4.7992      1.00000
    369      -4.7842      1.00000
    370      -4.7635      1.00000
    371      -4.7433      1.00000
    372      -4.7339      1.00000
    373      -4.7167      1.00000
    374      -4.6926      1.00000
    375      -4.6880      1.00000
    376      -4.6797      1.00000
    377      -4.6725      1.00000
    378      -4.6683      1.00000
    379      -4.6534      1.00000
    380      -4.6405      1.00000
    381      -4.6331      1.00000
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    767      11.9947      0.00000
    768      12.0058      0.00000
 Fermi energy:        -0.8667102615

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7899      1.00000
      2     -23.7643      1.00000
      3     -23.7528      1.00000
      4     -23.7502      1.00000
      5     -23.6388      1.00000
      6     -23.6275      1.00000
      7     -23.6139      1.00000
      8     -23.6117      1.00000
      9     -23.3727      1.00000
     10     -23.3428      1.00000
     11     -23.3356      1.00000
     12     -23.3176      1.00000
     13     -23.3039      1.00000
     14     -23.2853      1.00000
     15     -23.2708      1.00000
     16     -23.2525      1.00000
     17     -23.0696      1.00000
     18     -23.0458      1.00000
     19     -23.0312      1.00000
     20     -23.0209      1.00000
     21     -23.0185      1.00000
     22     -23.0127      1.00000
     23     -22.9992      1.00000
     24     -22.9952      1.00000
     25     -22.9920      1.00000
     26     -22.9787      1.00000
     27     -22.9607      1.00000
     28     -22.9561      1.00000
     29     -22.6256      1.00000
     30     -22.5919      1.00000
     31     -22.5748      1.00000
     32     -22.5545      1.00000
     33     -22.4567      1.00000
     34     -22.3875      1.00000
     35     -22.3713      1.00000
     36     -22.3577      1.00000
     37     -22.3499      1.00000
     38     -22.3296      1.00000
     39     -22.3159      1.00000
     40     -22.3096      1.00000
     41     -22.2990      1.00000
     42     -22.2977      1.00000
     43     -22.2779      1.00000
     44     -22.2675      1.00000
     45     -21.8530      1.00000
     46     -21.8510      1.00000
     47     -21.8332      1.00000
     48     -21.8282      1.00000
     49     -21.8253      1.00000
     50     -21.8239      1.00000
     51     -21.8224      1.00000
     52     -21.8187      1.00000
     53     -21.8154      1.00000
     54     -21.8126      1.00000
     55     -21.8112      1.00000
     56     -21.8103      1.00000
     57     -21.8024      1.00000
     58     -21.8022      1.00000
     59     -21.7997      1.00000
     60     -21.7976      1.00000
     61     -21.7957      1.00000
     62     -21.7923      1.00000
     63     -21.7826      1.00000
     64     -21.7798      1.00000
     65     -21.7371      1.00000
     66     -21.5464      1.00000
     67     -21.5049      1.00000
     68     -21.4894      1.00000
     69     -21.4857      1.00000
     70     -21.4673      1.00000
     71     -21.4145      1.00000
     72     -21.4043      1.00000
     73     -21.3926      1.00000
     74     -21.3738      1.00000
     75     -21.3720      1.00000
     76     -21.3610      1.00000
     77     -21.3573      1.00000
     78     -21.3544      1.00000
     79     -21.3485      1.00000
     80     -21.2594      1.00000
     81     -21.2209      1.00000
     82     -21.1533      1.00000
     83     -21.1360      1.00000
     84     -21.1186      1.00000
     85     -21.0939      1.00000
     86     -21.0825      1.00000
     87     -21.0713      1.00000
     88     -21.0553      1.00000
     89     -21.0517      1.00000
     90     -21.0377      1.00000
     91     -21.0159      1.00000
     92     -21.0078      1.00000
     93     -21.0014      1.00000
     94     -20.9945      1.00000
     95     -20.9864      1.00000
     96     -20.9835      1.00000
     97     -20.9806      1.00000
     98     -20.9675      1.00000
     99     -20.9602      1.00000
    100     -20.9512      1.00000
    101     -20.9495      1.00000
    102     -20.9420      1.00000
    103     -20.9376      1.00000
    104     -20.9317      1.00000
    105     -20.9300      1.00000
    106     -20.9231      1.00000
    107     -20.9134      1.00000
    108     -20.8983      1.00000
    109     -20.8905      1.00000
    110     -20.8856      1.00000
    111     -20.8812      1.00000
    112     -20.7493      1.00000
    113     -20.7410      1.00000
    114     -20.7351      1.00000
    115     -20.7283      1.00000
    116     -20.7212      1.00000
    117     -20.7180      1.00000
    118     -20.7171      1.00000
    119     -20.7116      1.00000
    120     -20.6807      1.00000
    121     -20.5775      1.00000
    122     -20.5575      1.00000
    123     -20.5521      1.00000
    124     -20.5511      1.00000
    125     -20.5494      1.00000
    126     -20.5449      1.00000
    127     -20.5427      1.00000
    128     -20.5376      1.00000
    129     -13.7381      1.00000
    130     -13.7185      1.00000
    131     -13.7142      1.00000
    132     -13.7078      1.00000
    133     -13.7040      1.00000
    134     -13.7032      1.00000
    135     -13.6980      1.00000
    136     -13.6976      1.00000
    137     -13.6867      1.00000
    138     -13.6844      1.00000
    139     -13.6804      1.00000
    140     -13.6795      1.00000
    141     -13.6786      1.00000
    142     -13.6782      1.00000
    143     -13.6757      1.00000
    144     -13.6676      1.00000
    145     -13.6662      1.00000
    146     -13.6656      1.00000
    147     -13.6637      1.00000
    148     -13.6605      1.00000
    149     -13.6579      1.00000
    150     -13.6567      1.00000
    151     -13.6549      1.00000
    152     -13.6522      1.00000
    153     -13.6504      1.00000
    154     -13.6454      1.00000
    155     -13.6393      1.00000
    156     -13.6379      1.00000
    157     -13.6363      1.00000
    158     -13.6333      1.00000
    159     -13.6330      1.00000
    160     -13.6317      1.00000
    161     -13.6303      1.00000
    162     -13.6293      1.00000
    163     -13.6273      1.00000
    164     -13.6170      1.00000
    165     -13.6142      1.00000
    166     -13.6068      1.00000
    167     -13.6033      1.00000
    168     -13.5940      1.00000
    169     -13.5895      1.00000
    170     -13.5871      1.00000
    171     -13.5817      1.00000
    172     -13.5796      1.00000
    173     -13.5705      1.00000
    174     -13.4820      1.00000
    175     -13.4589      1.00000
    176     -13.4120      1.00000
    177     -11.7966      1.00000
    178     -11.6814      1.00000
    179     -11.6137      1.00000
    180     -11.5766      1.00000
    181     -11.1960      1.00000
    182     -11.1909      1.00000
    183     -11.0680      1.00000
    184     -11.0632      1.00000
    185     -11.0199      1.00000
    186     -10.9422      1.00000
    187     -10.9356      1.00000
    188     -10.8962      1.00000
    189     -10.8902      1.00000
    190     -10.8285      1.00000
    191     -10.7910      1.00000
    192     -10.7306      1.00000
    193     -10.3893      1.00000
    194     -10.3587      1.00000
    195     -10.3126      1.00000
    196     -10.2938      1.00000
    197     -10.2606      1.00000
    198     -10.2225      1.00000
    199     -10.1782      1.00000
    200     -10.1465      1.00000
    201     -10.0643      1.00000
    202     -10.0425      1.00000
    203     -10.0132      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
-14.253  -0.001  -0.016 -13.507  -0.001  -0.014   0.000   0.001
 -0.001 -14.270  -0.004  -0.001 -13.522  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.277  -0.014  -0.003 -13.528   0.001   0.001
-13.507  -0.001  -0.014 -12.795  -0.001  -0.013   0.000   0.001
 -0.001 -13.522  -0.003  -0.001 -12.809  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.528  -0.013  -0.003 -12.815   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.253  -0.001  -0.016 -13.507  -0.001  -0.014   0.000   0.001
 -0.001 -14.270  -0.004  -0.001 -13.522  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.277  -0.014  -0.003 -13.528   0.001   0.001
-13.507  -0.001  -0.014 -12.795  -0.001  -0.013   0.000   0.001
 -0.001 -13.522  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.528  -0.013  -0.003 -12.815   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.879   0.052  -0.152  -0.833  -0.055   0.137   0.019   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.052   2.756  -0.025  -0.055  -0.726   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.152  -0.025   2.623   0.137   0.021  -0.599   0.023   0.004  -0.008  -0.005  -0.010  -0.027   0.009
 -0.833  -0.055   0.137   0.790   0.058  -0.120  -0.028   0.001  -0.007  -0.002  -0.015   0.004   0.006
 -0.055  -0.726   0.021   0.058   0.701  -0.016   0.076  -0.002   0.004  -0.026   0.018  -0.000   0.010
  0.137   0.021  -0.599  -0.120  -0.016   0.581  -0.035   0.001   0.008   0.004   0.008   0.023  -0.006
  0.019  -0.052   0.023  -0.028   0.076  -0.035   0.183  -0.006  -0.008   0.004   0.001  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.008  -0.007   0.004   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.001   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.006   0.010  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.012
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.010
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.022
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.409   0.476   0.000   0.884
   19        0.408   0.476   0.000   0.884
   20        0.410   0.479   0.000   0.889
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.477   0.000   0.886
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.477   0.000   0.887
   27        0.410   0.478   0.000   0.888
   28        0.408   0.475   0.000   0.884
   29        0.409   0.476   0.000   0.885
   30        0.408   0.475   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.045   0.000   1.714
   33        0.669   1.043   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.668   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.714
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.044   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.670   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.044   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.045   0.000   1.716
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.671   1.045   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.715
   63        0.671   1.045   0.000   1.715
   64        0.675   1.050   0.000   1.724
   65        0.673   1.047   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.041   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.715
   77        0.672   1.043   0.000   1.716
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.707   0.000   5.259
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.251
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.740   0.000   5.292
   97        1.553   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.284
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.287
  108        1.551   3.735   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.734   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.552   3.706   0.000   5.258
  115        1.551   3.706   0.000   5.257
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.259
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.706   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.754   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.635   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.244
  153        1.553   3.691   0.000   5.244
  154        1.554   3.692   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.693   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.734   0.000   5.288
  162        1.555   3.732   0.000   5.288
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.287
  165        1.555   3.734   0.000   5.289
  166        1.555   3.734   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.289
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.253
  177        1.554   3.699   0.000   5.253
  178        1.557   3.641   0.000   5.198
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.252
  183        1.554   3.699   0.000   5.253
  184        1.554   3.699   0.000   5.253
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.700   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.554   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.741   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.553   3.744   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.690   5.980   7.125
--------------------------------------------------
tot        237.900 629.234   6.423 873.557



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.063
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000  -0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148        0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.197   2.644   2.880

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    159.6987: real time    160.5051
    FORNL :  cpu time      0.6552: real time      0.6581
    STRESS:  cpu time      2.0543: real time      2.0646
    FORCOR:  cpu time      0.0305: real time      0.0307
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14294.64003-13304.56404-14466.95737   379.97559  -311.47322   959.07112
  Hartree  8857.25100  9796.91382  8751.52778   245.37686  -205.14191   752.60997
  E(xc)   -3237.62653 -3234.03336 -3237.07726    -1.08703     0.19033     0.07568
  Local  -10623.40092-12527.94001-10330.36373  -627.47774   518.28456 -1708.53434
  n-local  -222.14285  -279.21267  -247.52038    13.72771    -0.63954    -1.51060
  augment   747.41527   752.23115   751.02821    -2.14234     0.32769    -0.55345
  Kinetic 19503.61371 19513.76237 19523.49585    -1.50951    13.84172    -1.41154
  Fock    -3108.64589 -3103.04783 -3108.39395    -1.15117    -1.16616     0.33469
  -------------------------------------------------------------------------------------
  Total     -78.26977   -85.98411   -64.35438     5.71237    14.22347     0.08153
  in kB     -41.37659   -45.45470   -34.02035     3.01979     7.51910     0.04310
  external pressure =      -40.28 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
 -----------------------------------------------------------------------------------------------
   0.470E+01 -.229E+02 0.347E+02   -.496E+01 0.227E+02 -.342E+02   0.204E+00 0.166E+00 -.403E+00
   -.110E+01 -.141E+02 0.244E+02   0.794E+00 0.137E+02 -.239E+02   0.242E+00 0.324E+00 -.340E+00
   -.593E+01 0.126E+02 0.436E+02   0.580E+01 -.130E+02 -.430E+02   0.101E+00 0.311E+00 -.520E+00
   0.118E+01 -.119E+02 0.365E+02   -.144E+01 0.115E+02 -.359E+02   0.209E+00 0.309E+00 -.455E+00
   0.102E+01 -.122E+02 0.364E+02   -.130E+01 0.119E+02 -.359E+02   0.212E+00 0.247E+00 -.436E+00
   0.361E+01 -.726E+01 0.299E+02   -.388E+01 0.695E+01 -.293E+02   0.211E+00 0.243E+00 -.435E+00
   0.554E+01 -.519E+01 0.353E+02   -.586E+01 0.486E+01 -.347E+02   0.248E+00 0.261E+00 -.438E+00
   0.295E+01 -.920E+01 0.340E+02   -.326E+01 0.888E+01 -.335E+02   0.242E+00 0.250E+00 -.435E+00
   0.911E+00 0.586E+01 -.338E+02   -.686E+00 -.550E+01 0.332E+02   -.177E+00 -.287E+00 0.481E+00
   0.348E+00 0.103E+02 -.346E+02   -.128E+00 -.100E+02 0.341E+02   -.170E+00 -.242E+00 0.439E+00
   -.380E+01 0.150E+02 -.339E+02   0.404E+01 -.147E+02 0.332E+02   -.185E+00 -.266E+00 0.476E+00
   -.186E+01 0.953E+01 -.315E+02   0.215E+01 -.920E+01 0.310E+02   -.224E+00 -.256E+00 0.424E+00
   -.532E+01 0.402E+01 -.311E+02   0.563E+01 -.370E+01 0.305E+02   -.242E+00 -.252E+00 0.444E+00
   -.168E+02 0.209E+02 -.708E+02   0.168E+02 -.204E+02 0.698E+02   0.741E-03 -.393E+00 0.808E+00
   -.349E+00 0.126E+02 -.352E+02   0.666E+00 -.122E+02 0.346E+02   -.245E+00 -.275E+00 0.450E+00
   -.321E+01 0.713E+01 -.327E+02   0.348E+01 -.679E+01 0.322E+02   -.209E+00 -.262E+00 0.423E+00
   -.168E+02 -.365E+01 -.641E+01   0.158E+02 0.341E+01 0.555E+01   0.112E+01 0.289E+00 0.889E+00
   -.142E+02 -.742E+01 -.545E+01   0.133E+02 0.666E+01 0.462E+01   0.971E+00 0.846E+00 0.857E+00
   -.139E+02 -.698E+01 -.558E+01   0.130E+02 0.617E+01 0.483E+01   0.890E+00 0.899E+00 0.785E+00
   -.114E+02 -.787E+01 -.235E+01   0.109E+02 0.709E+01 0.184E+01   0.446E+00 0.861E+00 0.515E+00
   -.128E+02 -.692E+01 -.684E+01   0.120E+02 0.625E+01 0.596E+01   0.889E+00 0.755E+00 0.921E+00
   -.139E+02 -.668E+01 -.503E+01   0.130E+02 0.590E+01 0.418E+01   0.930E+00 0.861E+00 0.896E+00
   -.136E+02 -.699E+01 -.524E+01   0.127E+02 0.623E+01 0.451E+01   0.994E+00 0.839E+00 0.759E+00
   0.143E+02 0.768E+01 0.556E+01   -.135E+02 -.691E+01 -.470E+01   -.928E+00 -.849E+00 -.905E+00
   0.136E+02 0.566E+01 0.559E+01   -.127E+02 -.489E+01 -.480E+01   -.897E+00 -.859E+00 -.809E+00
   0.155E+02 0.629E+01 0.100E+02   -.147E+02 -.563E+01 -.931E+01   -.835E+00 -.742E+00 -.721E+00
   0.146E+02 0.102E+02 0.634E+01   -.137E+02 -.931E+01 -.542E+01   -.903E+00 -.101E+01 -.954E+00
   0.139E+02 0.716E+01 0.450E+01   -.130E+02 -.640E+01 -.377E+01   -.991E+00 -.842E+00 -.756E+00
   0.130E+02 0.125E+01 0.251E+01   -.121E+02 -.555E+00 -.168E+01   -.953E+00 -.777E+00 -.866E+00
   0.136E+02 0.753E+01 0.541E+01   -.127E+02 -.675E+01 -.471E+01   -.971E+00 -.863E+00 -.724E+00
   0.134E+02 0.913E+01 0.343E+01   -.124E+02 -.848E+01 -.263E+01   -.101E+01 -.721E+00 -.837E+00
   -.216E+02 -.144E+02 -.218E+02   0.236E+02 0.146E+02 0.212E+02   -.199E+01 -.219E+00 0.578E+00
   -.184E+02 -.180E+02 -.237E+02   0.206E+02 0.184E+02 0.229E+02   -.208E+01 -.362E+00 0.802E+00
   -.254E+02 -.116E+02 -.160E+02   0.274E+02 0.118E+02 0.155E+02   -.192E+01 -.242E+00 0.555E+00
   -.218E+02 -.658E+01 -.249E+02   0.239E+02 0.680E+01 0.242E+02   -.206E+01 -.202E+00 0.687E+00
   -.208E+02 -.122E+02 -.218E+02   0.228E+02 0.124E+02 0.210E+02   -.198E+01 -.222E+00 0.743E+00
   -.209E+02 -.147E+02 -.196E+02   0.230E+02 0.151E+02 0.190E+02   -.203E+01 -.385E+00 0.584E+00
   -.191E+02 -.134E+02 -.192E+02   0.212E+02 0.136E+02 0.185E+02   -.200E+01 -.287E+00 0.718E+00
   -.193E+02 -.108E+02 -.203E+02   0.215E+02 0.111E+02 0.197E+02   -.207E+01 -.335E+00 0.652E+00
   0.269E+02 0.810E+01 0.191E+02   -.295E+02 -.869E+01 -.187E+02   0.252E+01 0.579E+00 -.438E+00
   0.223E+02 0.130E+02 0.212E+02   -.244E+02 -.132E+02 -.204E+02   0.198E+01 0.223E+00 -.844E+00
   0.212E+02 0.144E+02 0.218E+02   -.232E+02 -.147E+02 -.211E+02   0.199E+01 0.266E+00 -.670E+00
   0.206E+02 0.141E+02 0.198E+02   -.226E+02 -.143E+02 -.193E+02   0.198E+01 0.235E+00 -.534E+00
   -.284E+00 0.108E+02 0.255E+02   -.271E+01 -.115E+02 -.243E+02   0.294E+01 0.723E+00 -.117E+01
   0.210E+02 0.122E+02 0.198E+02   -.230E+02 -.124E+02 -.193E+02   0.191E+01 0.273E+00 -.606E+00
   0.209E+02 0.118E+02 0.214E+02   -.229E+02 -.120E+02 -.207E+02   0.201E+01 0.253E+00 -.680E+00
   0.210E+02 0.130E+02 0.202E+02   -.231E+02 -.133E+02 -.195E+02   0.201E+01 0.304E+00 -.678E+00
   -.853E+01 0.454E+01 -.272E+02   0.110E+02 -.466E+01 0.246E+02   -.243E+01 0.122E+00 0.258E+01
   0.719E+01 0.215E+01 -.403E+02   -.401E+01 -.269E+01 0.377E+02   -.314E+01 0.527E+00 0.257E+01
   -.105E+02 0.132E+02 -.287E+02   0.129E+02 -.129E+02 0.260E+02   -.229E+01 -.316E+00 0.272E+01
   -.999E+01 0.101E+02 -.307E+02   0.123E+02 -.983E+01 0.276E+02   -.223E+01 -.251E+00 0.299E+01
   -.935E+01 0.829E+01 -.296E+02   0.116E+02 -.809E+01 0.268E+02   -.221E+01 -.198E+00 0.275E+01
   -.142E+02 0.872E+01 -.340E+02   0.160E+02 -.857E+01 0.306E+02   -.174E+01 -.147E+00 0.337E+01
   -.732E+01 0.112E+02 -.293E+02   0.967E+01 -.109E+02 0.264E+02   -.230E+01 -.257E+00 0.286E+01
   -.876E+01 0.109E+02 -.281E+02   0.110E+02 -.106E+02 0.254E+02   -.222E+01 -.373E+00 0.272E+01
   0.124E+02 -.144E+02 0.307E+02   -.147E+02 0.142E+02 -.279E+02   0.228E+01 0.292E+00 -.285E+01
   0.102E+02 -.101E+02 0.267E+02   -.125E+02 0.988E+01 -.240E+02   0.225E+01 0.216E+00 -.268E+01
   0.969E+01 -.425E+01 0.301E+02   -.121E+02 0.378E+01 -.272E+02   0.233E+01 0.477E+00 -.291E+01
   0.906E+01 -.997E+01 0.311E+02   -.114E+02 0.967E+01 -.284E+02   0.229E+01 0.297E+00 -.266E+01
   0.383E+01 -.181E+02 0.294E+02   -.614E+01 0.176E+02 -.267E+02   0.226E+01 0.512E+00 -.270E+01
   0.873E+01 -.891E+01 0.279E+02   -.111E+02 0.867E+01 -.251E+02   0.230E+01 0.239E+00 -.280E+01
   0.944E+01 -.708E+01 0.300E+02   -.116E+02 0.684E+01 -.272E+02   0.214E+01 0.245E+00 -.278E+01
   0.917E+01 -.102E+02 0.307E+02   -.114E+02 0.991E+01 -.278E+02   0.219E+01 0.313E+00 -.292E+01
   0.300E+01 -.255E+02 0.581E+01   -.607E+01 0.238E+02 -.367E+01   0.300E+01 0.170E+01 -.212E+01
   -.261E+01 -.128E+02 -.166E+02   -.953E+00 0.109E+02 0.189E+02   0.350E+01 0.186E+01 -.231E+01
   -.152E+01 -.183E+02 -.140E+02   -.190E+01 0.162E+02 0.160E+02   0.336E+01 0.205E+01 -.195E+01
   -.168E+01 -.211E+02 -.132E+02   -.192E+01 0.188E+02 0.153E+02   0.355E+01 0.225E+01 -.204E+01
   -.951E+00 -.213E+02 -.129E+02   -.242E+01 0.191E+02 0.149E+02   0.332E+01 0.214E+01 -.194E+01
   0.549E+00 -.185E+02 -.148E+02   -.393E+01 0.163E+02 0.168E+02   0.332E+01 0.216E+01 -.203E+01
   -.526E+00 -.178E+02 -.130E+02   -.298E+01 0.157E+02 0.151E+02   0.345E+01 0.210E+01 -.204E+01
   -.102E+00 -.212E+02 -.132E+02   -.333E+01 0.190E+02 0.153E+02   0.337E+01 0.214E+01 -.199E+01
   0.221E+01 0.187E+02 0.144E+02   0.125E+01 -.165E+02 -.164E+02   -.341E+01 -.210E+01 0.195E+01
   0.259E+00 0.184E+02 0.119E+02   0.316E+01 -.162E+02 -.140E+02   -.335E+01 -.220E+01 0.199E+01
   0.142E+02 0.328E+02 0.233E+02   -.110E+02 -.304E+02 -.252E+02   -.317E+01 -.238E+01 0.188E+01
   0.742E+00 0.194E+02 0.132E+02   0.270E+01 -.175E+02 -.152E+02   -.339E+01 -.187E+01 0.200E+01
   -.973E-01 0.175E+02 0.149E+02   0.356E+01 -.154E+02 -.170E+02   -.340E+01 -.209E+01 0.200E+01
   0.814E+00 0.189E+02 0.944E+01   0.269E+01 -.168E+02 -.115E+02   -.344E+01 -.211E+01 0.204E+01
   -.203E+01 0.239E+02 0.171E+02   0.527E+01 -.215E+02 -.189E+02   -.318E+01 -.231E+01 0.177E+01
   0.999E+00 0.199E+02 0.144E+02   0.241E+01 -.177E+02 -.164E+02   -.335E+01 -.227E+01 0.193E+01
   0.698E+02 0.663E+02 -.186E+02   -.827E+02 -.790E+02 0.258E+02   0.105E+02 0.103E+02 -.585E+01
   0.666E+02 0.674E+02 -.188E+02   -.794E+02 -.801E+02 0.250E+02   0.104E+02 0.103E+02 -.512E+01
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 -----------------------------------------------------------------------------------------------
   0.173E+01 -.224E+01 0.307E+01   0.102E-11 0.568E-13 -.696E-12   -.142E+01 0.204E+01 -.254E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60247      2.63966      4.98905         0.003047      0.001013     -0.001519
      1.59316     -1.05128     11.89603         0.000463     -0.000954      0.000913
      1.79985     10.14732      5.01501         0.000188     -0.001922      0.003137
     -0.18817      6.46928     11.88451         0.002607      0.000418     -0.001839
     10.91306      2.61419      5.00909         0.000320      0.001357      0.000200
      8.92561     -1.03922     11.88188        -0.000372      0.001207     -0.000972
      9.10209     10.11943      5.01752        -0.000178      0.003868     -0.000924
      7.11914      6.48144     11.86597         0.001026      0.002991     -0.000291
     -0.05220      1.26629      1.86200        -0.000178     -0.002007      0.002020
     -2.02211     -2.40547      8.75782         0.000155     -0.000484      0.000999
     -1.86182      8.76556      1.86436        -0.000539     -0.002391      0.000248
     -3.82614      5.12364      8.74947        -0.000024     -0.002427      0.001354
      7.28023      1.24659      1.88886         0.000019     -0.000281     -0.000012
      5.31413     -2.36644      8.72343         0.000936     -0.001156     -0.000285
      5.48267      8.77729      1.86626         0.000464      0.000979      0.000068
      3.48538      5.12003      8.75475        -0.000275     -0.000662      0.000312
      1.85974     -5.26949     12.34226         0.000289     -0.000385     -0.000086
      2.04227      5.94988      5.45268         0.002587     -0.004639     -0.000646
      0.05886      2.29442     12.32550         0.004289     -0.000805      0.000051
     11.18669     -1.58391      5.45362         0.001633     -0.000961     -0.000406
      9.17860     -5.23873     12.33073         0.000839     -0.001914      0.001288
      9.36994      5.94440      5.45224         0.001105     -0.001099      0.004946
      7.37895      2.27752     12.33332        -0.001458     -0.002754      0.002101
     -0.30332      5.45391      1.42208        -0.000029      0.000303     -0.000656
     -2.27717      1.81472      8.31017         0.001521     -0.001352      0.001246
     -2.12266     12.95913      1.40585         0.004388     -0.002830      0.001854
     -4.10260      9.29579      8.31070        -0.003129      0.005176      0.005416
      7.01741      5.44715      1.43387         0.000035      0.001038     -0.001216
      5.04297      1.78682      8.31050         0.003743      0.000633      0.003415
      5.22657     12.95921      1.42151         0.003421      0.001223     -0.003497
      3.22491      9.34137      8.30415        -0.004503      0.001309     -0.000673
      3.82986      5.38892      1.16244         0.001468     -0.001017      0.000518
      1.84955      1.73542      8.04923        -0.003261      0.003408     -0.002687
      2.03404     12.89033      1.13964        -0.003481     -0.001757      0.003768
      0.02859      9.28604      8.04504        -0.000841      0.001785      0.006213
     11.15683      5.38593      1.16722        -0.002449     -0.004474      0.002705
      9.19556      1.74203      8.06915        -0.000249      0.000303     -0.002538
      9.34952     12.90998      1.15398        -0.001670     -0.003948     -0.002197
      7.36329      9.23897      8.06178         0.003241     -0.002084      0.001080
     -0.29177     -1.50437      5.70904         0.002621     -0.000463     -0.001921
     -2.28168     -5.16839     12.57142        -0.002105     -0.001020     -0.002879
     -2.09132      6.01423      5.70979        -0.001715     -0.003268     -0.000942
     -4.08563      2.33581     12.58444         0.000253      0.000407     -0.002811
      7.11060     -1.50644      5.73009        -0.005485     -0.003306     -0.000600
      5.04473     -5.17852     12.59709         0.000903     -0.000676      0.002161
      5.22870      6.00011      5.71863         0.003134     -0.000928      0.003728
      3.24615      2.35003     12.58461        -0.012412     -0.003579      0.003624
      3.77011      2.41133      1.04514        -0.000227      0.000370     -0.002764
      1.76850     -1.27314      8.00897         0.006158     -0.001272     -0.000786
      1.97411      9.92117      1.05469        -0.000821      0.002377     -0.002126
     -0.00711      6.29423      7.93956        -0.000259     -0.002968     -0.000479
     11.10573      2.40196      1.06626        -0.002567     -0.000937      0.003229
      9.18652     -1.24125      7.96584        -0.003283      0.002686      0.007755
      9.29988      9.92447      1.05955         0.006064      0.001800     -0.002149
      7.31857      6.26078      7.94475        -0.000477      0.001679      0.002616
     -0.23402      1.47961      5.81933         0.002949     -0.002014     -0.004287
     -2.22433     -2.18692     12.68696        -0.002337      0.001683      0.001468
     -2.05274      8.99718      5.81596        -0.001746      0.003386     -0.002264
     -4.02982      5.31231     12.68195        -0.000266     -0.003187     -0.000879
      7.10335      1.46729      5.83347         0.003802     -0.000471     -0.002061
      5.09563     -2.19441     12.70096         0.000064     -0.002254     -0.003597
      5.27569      8.98647      5.82326         0.000188      0.001896     -0.001195
      3.29553      5.33213     12.68128         0.000008      0.002496     -0.000316
      3.64041     -0.21125      2.67320        -0.001639     -0.001587     -0.009544
      1.61310     -3.87125      9.63974        -0.004396     -0.003258     -0.001917
      1.83863      7.31385      2.72321        -0.000950     -0.003806     -0.000384
     -0.13266      3.67720      9.60300         0.006233     -0.008450      0.002344
     10.96230     -0.21008      2.72540         0.000940      0.003699     -0.001345
      8.99045     -3.85796      9.61582         0.002370      0.001901     -0.002098
      9.16266      7.31251      2.72664         0.003691      0.001426     -0.003368
      7.18221      3.64953      9.61589         0.001954      0.003839     -0.002842
     -0.09915      4.08982      4.15042         0.001807      0.001686     -0.003484
     -2.08281      0.42618     11.02606         0.001575     -0.002306      0.002163
     -1.96584     11.59550      4.11930        -0.007639     -0.004554     -0.000976
     -3.89029      7.92605     11.02814        -0.000754     -0.002557     -0.005260
      7.22552      4.07958      4.15993         0.001077      0.000459     -0.001096
      5.23690      0.41611     11.03582         0.002992      0.004005      0.002974
      5.46228     11.59052      4.14798        -0.000496     -0.001994      0.000367
      3.43420      7.94531     11.02275        -0.001526     -0.002645     -0.003415
     -1.80702     -1.94285      5.85665         0.002439     -0.002599      0.002140
     -3.80232     -5.61223     12.70389        -0.001380      0.000231      0.000680
     -3.61371      5.57456      5.83936         0.000999      0.000042      0.001911
     -5.60685      1.89460     12.71907         0.002200      0.002456     -0.000198
      5.60553     -1.96559      5.91734        -0.003132     -0.003063      0.001578
      3.52683     -5.63334     12.73192         0.000590     -0.003846     -0.001133
      3.70530      5.56269      5.84558         0.001089      0.000158     -0.000903
      1.72268      1.91576     12.71753        -0.000479      0.002622     -0.005334
      5.35310      5.82641      1.03883        -0.000374      0.001666      0.001084
      3.37657      2.15589      7.91991         0.000141     -0.000416     -0.002843
      3.55930     13.31969      1.02476        -0.002326      0.002525      0.000018
      1.55455      9.72011      7.92602        -0.004090     -0.000956      0.004757
     12.67933      5.82604      1.03637        -0.001707      0.002366     -0.001692
     10.71003      2.20447      7.92738        -0.000275      0.000731     -0.000507
     10.86999     13.35245      1.01248         0.000383      0.002279      0.000360
      8.88550      9.67010      7.91788        -0.000435      0.001856     -0.002886
      3.87770      1.35056      2.25771         0.001852     -0.000069      0.006192
      1.79449     -2.28785      9.26518        -0.001550     -0.001687     -0.001444
      2.10199      8.86839      2.27740         0.000808      0.001808      0.002488
      0.12439      5.23683      9.16207         0.000409      0.001258     -0.001995
     11.22194      1.35006      2.29274        -0.002332      0.002149      0.000391
      9.29126     -2.30433      9.18321        -0.000563      0.002967     -0.001255
      9.41701      8.87056      2.28386         0.000160      0.002853      0.000937
      7.44888      5.20251      9.16323        -0.004580     -0.000567      0.002636
     -0.36022      2.53401      4.59726        -0.001464     -0.002201     -0.001121
     -2.33811     -1.13311     11.46291        -0.002117      0.002694     -0.002936
     -2.20312     10.04363      4.58682         0.003981      0.009115     -0.002920
     -4.16511      6.37161     11.46615         0.000793     -0.000698     -0.000253
      6.97432      2.52498      4.61358        -0.001420      0.000139     -0.000618
      4.97234     -1.13899     11.47941        -0.000281     -0.001979     -0.002741
      5.17959     10.03809      4.59480        -0.001789      0.001242     -0.002675
      3.17208      6.38394     11.45427         0.001533     -0.000308      0.000402
      5.02601      2.31677      0.09394        -0.000697      0.000432      0.001104
      3.08962     -1.44244      7.15463         0.001500     -0.002558     -0.000354
      3.22118      9.85401      0.08548         0.002321      0.002185     -0.004076
      1.23928      6.21831      6.96955         0.001685      0.002200      0.002283
     12.35494      2.31540      0.09986        -0.001398      0.002722     -0.000817
     10.42762     -1.32444      6.99281        -0.002528      0.000527      0.002579
     10.54951      9.83852      0.09559        -0.002207      0.001422      0.003839
      8.56249      6.19501      6.97104        -0.001529      0.002368     -0.001902
     -1.47871      1.55592      6.78949        -0.002694      0.003287      0.002086
     -3.46970     -2.10495     13.65872         0.002053     -0.001032     -0.000425
     -3.29542      9.06238      6.79040         0.002168     -0.002028     -0.003567
     -5.26896      5.39377     13.65947         0.003216     -0.002314      0.001428
      5.84845      1.52791      6.79297         0.001202      0.002547     -0.001153
      3.85313     -2.11358     13.67472        -0.001056     -0.001339     -0.002701
      4.01638      9.07718      6.77639        -0.002444     -0.003449      0.001804
      2.05039      5.40904     13.65242        -0.004814     -0.003340     -0.001860
      4.84913     -1.08359      2.04310         0.002006      0.000179      0.003718
      2.83740     -4.71098      8.97569         0.004286     -0.003833     -0.000177
      3.04762      6.42759      2.09831        -0.000249      0.000674      0.004026
      1.07922      2.79155      8.97885        -0.000915      0.003223     -0.000053
     12.17510     -1.08754      2.09574         0.002855      0.001701      0.002843
     10.19736     -4.76085      9.01125         0.000933     -0.000633      0.000693
     10.37491      6.42904      2.10146         0.000965      0.001644      0.001101
      8.40184      2.76147      9.01575        -0.002492      0.005466      0.004356
     -1.31016      4.97788      4.76870        -0.007326      0.001143     -0.000716
     -3.30370      1.29517     11.65105         0.001478     -0.001695     -0.002943
      0.44205     -2.54327      4.73616        -0.008451      0.000782      0.004503
     -5.09667      8.82467     11.64262         0.000603     -0.001687     -0.002981
      6.00977      4.96065      4.78079        -0.000359      0.001108     -0.000370
      4.02496      1.30482     11.65247         0.002120     -0.000896     -0.000691
      4.27445     12.49907      4.77313         0.003021      0.002539     -0.002244
      2.22513      8.82316     11.65666        -0.000578      0.000516      0.000476
      3.79254     -0.23168      4.26321         0.003406      0.004963      0.002899
      1.73078     -3.95025     11.22394         0.000125      0.001982      0.004135
      1.93469      7.26532      4.31481         0.000451      0.002015     -0.000070
     -0.04052      3.61883     11.19465         0.001895     -0.001605     -0.002711
     11.05470     -0.26888      4.31700        -0.001604      0.003403     -0.003042
      9.05921     -3.91196     11.20839        -0.001570      0.001802      0.001029
      9.25827      7.26355      4.31849         0.001960      0.000100      0.003830
      7.26009      3.60381     11.20842         0.003200      0.000178     -0.002219
     -0.18843      4.13573      2.55803         0.001389     -0.004180      0.001028
     -2.16785      0.48839      9.43497        -0.001554     -0.003619     -0.000505
     -2.04755     11.62849      2.52917         0.002420     -0.002386     -0.007113
     -3.97872      7.97091      9.43574         0.000776      0.001939      0.002246
      7.12517      4.12717      2.56837         0.002614     -0.001693      0.000322
      5.15306      0.46988      9.44459         0.002838     -0.003999     -0.000520
      5.36245     11.64056      2.55581        -0.000557      0.002517     -0.000361
      3.33973      8.01567      9.43216         0.000866     -0.001764     -0.000445
      3.67846      3.87834      1.72370        -0.002302     -0.002962      0.001891
      1.67721      0.22735      8.61245        -0.003370     -0.001151      0.005034
      1.87120     11.39156      1.72826        -0.001440      0.001051     -0.000282
     -0.11870      7.76983      8.60087         0.002579     -0.001765     -0.002560
     11.01143      3.87557      1.73336        -0.001372      0.000456     -0.002409
      9.08661      0.22962      8.63586        -0.005311      0.001169      0.003433
      9.20338     11.40034      1.71970        -0.000523      0.001247      0.001449
      7.21408      7.72780      8.62376        -0.001805      0.002559     -0.002910
     -0.13431      0.00683      5.15192        -0.004373     -0.003313     -0.003190
     -2.13397     -3.65675     12.01090        -0.000480     -0.001645     -0.001038
     -1.94107      7.52556      5.14846         0.000767     -0.001950     -0.000722
     -3.94308      3.84203     12.00985         0.002937      0.005620     -0.000263
      7.23111      0.00260      5.15600         0.002689      0.000211     -0.000597
      5.18531     -3.66791     12.03445        -0.000965      0.003887      0.000465
      5.37592      7.51186      5.16022        -0.002726      0.000137      0.000114
      3.39840      3.85870     12.01602         0.002248     -0.000086     -0.000568
      1.30820      4.55070      4.72756        -0.000533     -0.002241     -0.001138
     -0.67924      0.89604     11.60445        -0.002521     -0.002903     -0.001585
     -0.56126     12.07264      4.69201         0.002292     -0.005220      0.003440
     -2.48065      8.37161     11.61330        -0.001255     -0.005765     -0.002474
      8.63475      4.54672      4.72636        -0.001074     -0.001722     -0.001864
      6.64403      0.87723     11.61281         0.000760      0.000135     -0.000305
      6.87362     12.04074      4.72567        -0.000502      0.003405      0.002147
      4.84254      8.40086     11.60138         0.002676      0.001319      0.001078
      2.22378     -0.68790      2.13949         0.001913      0.007518      0.002733
      0.21408     -4.34819      9.05932        -0.004484     -0.000380     -0.000204
      0.42988      6.85247      2.14990        -0.000314      0.000048     -0.001126
     -1.54065      3.21373      9.03123         0.001776      0.002869      0.001625
      9.55570     -0.67358      2.14712        -0.002670      0.003077     -0.000176
      7.58466     -4.30252      9.02103        -0.000827      0.001497      0.002676
      7.75362      6.84615      2.15839        -0.003376     -0.001105     -0.000339
      5.77850      3.18748      9.03125         0.000245      0.000735      0.003064
      1.16872      1.77147      6.57616         0.003279     -0.002616     -0.004745
     -0.82393     -1.89152     13.44877         0.000172      0.001556      0.001640
     -0.65306      9.31370      6.56986        -0.005553     -0.001170     -0.005736
     -2.61792      5.59756     13.42545         0.000422      0.001955     -0.000053
      8.49603      1.77058      6.60507         0.001913      0.003280     -0.002847
      6.49849     -1.89658     13.45646         0.000576      0.001741      0.000486
      6.66781      9.27682      6.59711        -0.001551     -0.000814      0.004325
      4.69140      5.63686     13.44333         0.000661     -0.003409      0.001553
      2.37192      2.11727      0.28399         0.000605     -0.001066      0.001765
      0.41663     -1.55607      7.16603         0.001380     -0.005032      0.005029
      0.57457      9.62099      0.29529        -0.000530      0.002989      0.000329
     -1.40439      5.98274      7.17968         0.004084     -0.000716     -0.002355
      9.70648      2.10276      0.30669         0.001966      0.002444      0.001359
      7.80234     -1.52916      7.19283         0.001415      0.002331     -0.000577
      7.90077      9.62798      0.29757         0.002827     -0.002731     -0.001361
      5.91635      5.96410      7.18805        -0.000275      0.002373     -0.001908
      3.84828     -1.55912      5.49089         0.000715     -0.003144      0.009221
 -----------------------------------------------------------------------------------
    total drift:                                0.014166      0.088341      0.079048


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84866801 eV

  energy  without entropy=    -2156.84866801  energy(sigma->0) =    -2156.84866801

 d Force = 0.1044489E-03[ 0.477E-04, 0.161E-03]  d Energy = 0.1078181E-03-0.337E-05
 d Force = 0.8055751E+00[ 0.806E+00, 0.806E+00]  d Ewald  = 0.8055766E+00-0.144E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.5818: real time      1.5880


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000108  1 .order   -0.000104   -0.000161   -0.000048
  (g-gl).g = 0.279E-03      g.g   = 0.276E-03  gl.gl    = 0.325E-03
 g(Force)  = 0.276E-03   g(Stress)= 0.000E+00 ortho     = 0.671E-05
 gamma     =   0.86003
 trial     =   0.57179
 opt step  =   0.81250  (harmonic =   0.81250) maximal distance =0.00135343
 next E    = -2156.848675   (d E  =  -0.00011)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0199: real time      0.0424
    FEWALD:  cpu time      0.0109: real time      0.0109
    ORTHCH:  cpu time      0.6391: real time      0.6423
    POTLOK:  cpu time      1.5770: real time      1.5834
    EDDIAG:  cpu time     81.2926: real time     81.7324
    CHARGE:  cpu time      0.2226: real time      0.2245
 writing wavefunctions
     LOOP+:  cpu time   1944.1709: real time   1961.5813


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0566
    SETDIJ:  cpu time      1.5174: real time      1.5251
    TRIAL :  cpu time     83.1265: real time     83.6249
    CORREC:  cpu time     83.2934: real time     83.7293
    CHARGE:  cpu time      0.2241: real time      0.2257
    --------------------------------------------
      LOOP:  cpu time    168.2329: real time    169.1772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1647690E-02  (-0.1384778E-02)
 number of electron    1125.0000000 magnetization       3.0000002
 augmentation part      144.4800571 magnetization       2.2102753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.83858980
  -Hartree energ DENC   =    -27405.54955350
  -exchange      EXHF   =      4799.29011407
  -V(xc)+E(xc)   XCENC  =      1949.76277479
  PAW double counting   =    317124.39541841  -316293.84651540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.44455824
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84701951 eV

  energy without entropy =    -2156.84701951  energy(sigma->0) =    -2156.84701951
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0552
    SETDIJ:  cpu time      1.5212: real time      1.5274
    TRIAL :  cpu time     92.5958: real time     93.0896
    CORREC:  cpu time     83.6955: real time     84.1260
    CHARGE:  cpu time      0.2248: real time      0.2259
    --------------------------------------------
      LOOP:  cpu time    178.0931: real time    179.0373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1384776E-02  (-0.2262787E-03)
 number of electron    1125.0000000 magnetization       3.0000002
 augmentation part      144.4804979 magnetization       2.2102822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.83858980
  -Hartree energ DENC   =    -27405.25876059
  -exchange      EXHF   =      4799.28408245
  -V(xc)+E(xc)   XCENC  =      1949.75951377
  PAW double counting   =    317119.57268758  -316289.02273004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.72849783
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84840429 eV

  energy without entropy =    -2156.84840429  energy(sigma->0) =    -2156.84840429
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0559
    SETDIJ:  cpu time      1.5183: real time      1.5242
    TRIAL :  cpu time     83.2404: real time     83.6688
    CORREC:  cpu time     83.0903: real time     83.5206
    CHARGE:  cpu time      0.2271: real time      0.2282
    --------------------------------------------
      LOOP:  cpu time    168.1328: real time    169.0116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2262790E-03  (-0.3991570E-04)
 number of electron    1125.0000000 magnetization       3.0000002
 augmentation part      144.4804169 magnetization       2.2102708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.83858980
  -Hartree energ DENC   =    -27405.36396567
  -exchange      EXHF   =      4799.29008378
  -V(xc)+E(xc)   XCENC  =      1949.76288611
  PAW double counting   =    317117.37053944  -316286.82357815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.62989644
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84863057 eV

  energy without entropy =    -2156.84863057  energy(sigma->0) =    -2156.84863057
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0548
    SETDIJ:  cpu time      1.5213: real time      1.5272
    TRIAL :  cpu time     83.2747: real time     83.7391
    CORREC:  cpu time     83.3935: real time     83.8214
    CHARGE:  cpu time      0.2237: real time      0.2248
    --------------------------------------------
      LOOP:  cpu time    168.4686: real time    169.3815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3991564E-04  (-0.8619914E-05)
 number of electron    1125.0000000 magnetization       3.0000002
 augmentation part      144.4803584 magnetization       2.2102785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.83858980
  -Hartree energ DENC   =    -27405.37888021
  -exchange      EXHF   =      4799.28904944
  -V(xc)+E(xc)   XCENC  =      1949.76247942
  PAW double counting   =    317116.80098751  -316286.25373474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.61387226
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84867048 eV

  energy without entropy =    -2156.84867048  energy(sigma->0) =    -2156.84867048
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0561: real time      0.0564
    SETDIJ:  cpu time      1.5198: real time      1.5255
    TRIAL :  cpu time     83.8246: real time     84.2582
    CORREC:  cpu time     83.3423: real time     83.7765
    CHARGE:  cpu time      0.2230: real time      0.2243
    --------------------------------------------
      LOOP:  cpu time    168.9668: real time    169.8547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8620012E-05  (-0.2264020E-05)
 number of electron    1125.0000000 magnetization       3.0000002
 augmentation part      144.4803665 magnetization       2.2102785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.83858980
  -Hartree energ DENC   =    -27405.36800602
  -exchange      EXHF   =      4799.28771221
  -V(xc)+E(xc)   XCENC  =      1949.76185444
  PAW double counting   =    317116.52883430  -316285.98191862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.62245577
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84867910 eV

  energy without entropy =    -2156.84867910  energy(sigma->0) =    -2156.84867910
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0549: real time      0.0552
    SETDIJ:  cpu time      1.5221: real time      1.5280
    TRIAL :  cpu time     83.4530: real time     83.8810
    CORREC:  cpu time     83.3887: real time     83.8177
    CHARGE:  cpu time      0.2231: real time      0.2242
    --------------------------------------------
      LOOP:  cpu time    168.6430: real time    169.5302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2264171E-05  (-0.7151735E-06)
 number of electron    1125.0000000 magnetization       3.0000002
 augmentation part      144.4803903 magnetization       2.2102783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.83858980
  -Hartree energ DENC   =    -27405.36636322
  -exchange      EXHF   =      4799.28776916
  -V(xc)+E(xc)   XCENC  =      1949.76189664
  PAW double counting   =    317116.49813582  -316285.95118936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.62423078
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84868137 eV

  energy without entropy =    -2156.84868137  energy(sigma->0) =    -2156.84868137
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0551: real time      0.0555
    SETDIJ:  cpu time      1.5227: real time      1.5288
    TRIAL :  cpu time     83.4645: real time     83.9116
    CORREC:  cpu time     83.3771: real time     83.8097
    EDDIAG:  cpu time     81.4352: real time     81.8646
    CHARGE:  cpu time      0.2608: real time      0.2620
    --------------------------------------------
      LOOP:  cpu time    250.1165: real time    251.4521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7151793E-06  (-0.3780951E-06)
 number of electron    1125.0000000 magnetization       3.0000002
 augmentation part      144.4804028 magnetization       2.2102792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42065.83858980
  -Hartree energ DENC   =    -27405.36990228
  -exchange      EXHF   =      4799.28824272
  -V(xc)+E(xc)   XCENC  =      1949.76208445
  PAW double counting   =    317116.47509188  -316285.92817012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.62121526
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84868208 eV

  energy without entropy =    -2156.84868208  energy(sigma->0) =    -2156.84868208
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9238


 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  -6.4512       2  -6.3479       3  -6.4357       4  -6.3651       5  -6.4151
       6  -6.3724       7  -6.3755       8  -6.3863       9  -6.4156      10  -6.3638
      11  -6.3877      12  -6.3641      13  -6.4146      14  -6.1814      15  -6.3957
      16  -6.4148      17 -69.3430      18 -69.4018      19 -69.3952      20 -69.3621
      21 -69.3961      22 -69.4028      23 -69.3810      24 -69.4118      25 -69.3861
      26 -69.4080      27 -69.3706      28 -69.3992      29 -69.3841      30 -69.4172
      31 -69.4235      32 -84.0305      33 -84.0454      34 -84.0275      35 -84.0454
      36 -84.0300      37 -84.0159      38 -84.0192      39 -84.0064      40 -84.0124
      41 -84.0284      42 -84.0259      43 -84.0145      44 -83.8762      45 -84.0177
      46 -84.0346      47 -84.0157      48 -83.9905      49 -83.9710      50 -84.0164
      51 -84.0314      52 -84.0236      53 -83.9582      54 -84.0085      55 -84.0211
      56 -84.0245      57 -84.0271      58 -84.0375      59 -84.0118      60 -84.0061
      61 -83.9999      62 -84.0249      63 -84.0155      64 -83.6913      65 -83.6313
      66 -83.6814      67 -83.6964      68 -83.6856      69 -83.6760      70 -83.6865
      71 -83.6733      72 -83.6863      73 -83.6667      74 -83.7040      75 -83.6882
      76 -83.6876      77 -83.6595      78 -83.6787      79 -83.6788      80 -64.7136
      81 -64.7583      82 -64.7565      83 -64.7532      84 -64.6451      85 -64.7616
      86 -64.7699      87 -64.7436      88 -64.7629      89 -64.7616      90 -64.7684
      91 -64.7483      92 -64.7610      93 -64.7529      94 -64.7601      95 -64.7408
      96 -65.5769      97 -65.5361      98 -65.5706      99 -65.5828     100 -65.5685
     101 -65.5659     102 -65.5654     103 -65.5700     104 -65.5775     105 -65.5611
     106 -65.6186     107 -65.5668     108 -65.5717     109 -65.5448     110 -65.5747
     111 -65.5760     112 -64.6385     113 -64.7007     114 -64.6442     115 -64.6439
     116 -64.6565     117 -64.6259     118 -64.6309     119 -64.6525     120 -64.6522
     121 -64.6529     122 -64.6538     123 -64.6528     124 -64.6384     125 -64.6270
     126 -64.6535     127 -64.6422     128 -65.4811     129 -65.4357     130 -65.4518
     131 -65.4596     132 -65.4451     133 -65.4347     134 -65.4515     135 -65.4374
     136 -65.4465     137 -65.4391     138 -65.4786     139 -65.4555     140 -65.4601
     141 -65.4347     142 -65.4215     143 -65.4395     144 -64.7072     145 -64.3767
     146 -64.4259     147 -64.4280     148 -64.4297     149 -64.4098     150 -64.4248
     151 -64.4144     152 -64.4260     153 -64.4099     154 -64.4645     155 -64.4222
     156 -64.4257     157 -64.3981     158 -64.4371     159 -64.4187     160 -65.4550
     161 -65.4708     162 -65.4438     163 -65.4335     164 -65.4393     165 -65.4344
     166 -65.4279     167 -65.4366     168 -65.4621     169 -65.4399     170 -65.4416
     171 -65.4287     172 -65.4079     173 -65.4180     174 -65.4471     175 -65.4374
     176 -64.3977     177 -64.3847     178 -64.6909     179 -64.4045     180 -64.3995
     181 -64.3786     182 -64.4042     183 -64.3930     184 -64.4568     185 -64.3707
     186 -64.3952     187 -64.3940     188 -64.4000     189 -64.3881     190 -64.3933
     191 -64.3867     192 -65.5357     193 -65.5343     194 -65.5245     195 -65.5269
     196 -65.5244     197 -65.5123     198 -65.5257     199 -65.5162     200 -65.5318
     201 -65.5692     202 -65.5267     203 -65.5193     204 -65.5219     205 -65.4527
     206 -65.5161     207 -65.5309     208 -41.6558



 E-fermi :  -0.8668     XC(G=0):  -6.7119     alpha+bet : -9.1957

 Fermi energy:        -1.5396272460

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7907      1.00000
      2     -23.7652      1.00000
      3     -23.7542      1.00000
      4     -23.7503      1.00000
      5     -23.6388      1.00000
      6     -23.6290      1.00000
      7     -23.6145      1.00000
      8     -23.6128      1.00000
      9     -23.3742      1.00000
     10     -23.3438      1.00000
     11     -23.3371      1.00000
     12     -23.3181      1.00000
     13     -23.3053      1.00000
     14     -23.2868      1.00000
     15     -23.2718      1.00000
     16     -23.2533      1.00000
     17     -23.0716      1.00000
     18     -23.0463      1.00000
     19     -23.0335      1.00000
     20     -23.0213      1.00000
     21     -23.0192      1.00000
     22     -23.0129      1.00000
     23     -23.0001      1.00000
     24     -22.9960      1.00000
     25     -22.9923      1.00000
     26     -22.9808      1.00000
     27     -22.9613      1.00000
     28     -22.9584      1.00000
     29     -22.6277      1.00000
     30     -22.5928      1.00000
     31     -22.5771      1.00000
     32     -22.5549      1.00000
     33     -22.4581      1.00000
     34     -22.3884      1.00000
     35     -22.3729      1.00000
     36     -22.3579      1.00000
     37     -22.3517      1.00000
     38     -22.3306      1.00000
     39     -22.3173      1.00000
     40     -22.3110      1.00000
     41     -22.2996      1.00000
     42     -22.2989      1.00000
     43     -22.2793      1.00000
     44     -22.2688      1.00000
     45     -21.8530      1.00000
     46     -21.8515      1.00000
     47     -21.8320      1.00000
     48     -21.8282      1.00000
     49     -21.8250      1.00000
     50     -21.8248      1.00000
     51     -21.8227      1.00000
     52     -21.8187      1.00000
     53     -21.8155      1.00000
     54     -21.8126      1.00000
     55     -21.8112      1.00000
     56     -21.8103      1.00000
     57     -21.8028      1.00000
     58     -21.8021      1.00000
     59     -21.8000      1.00000
     60     -21.7976      1.00000
     61     -21.7960      1.00000
     62     -21.7934      1.00000
     63     -21.7837      1.00000
     64     -21.7799      1.00000
     65     -21.7399      1.00000
     66     -21.5483      1.00000
     67     -21.5057      1.00000
     68     -21.4905      1.00000
     69     -21.4878      1.00000
     70     -21.4687      1.00000
     71     -21.4152      1.00000
     72     -21.4048      1.00000
     73     -21.3932      1.00000
     74     -21.3741      1.00000
     75     -21.3725      1.00000
     76     -21.3610      1.00000
     77     -21.3574      1.00000
     78     -21.3547      1.00000
     79     -21.3485      1.00000
     80     -21.2657      1.00000
     81     -21.2351      1.00000
     82     -21.1783      1.00000
     83     -21.1395      1.00000
     84     -21.1211      1.00000
     85     -21.1014      1.00000
     86     -21.0972      1.00000
     87     -21.0805      1.00000
     88     -21.0619      1.00000
     89     -21.0599      1.00000
     90     -21.0449      1.00000
     91     -21.0364      1.00000
     92     -21.0193      1.00000
     93     -21.0053      1.00000
     94     -20.9975      1.00000
     95     -20.9917      1.00000
     96     -20.9875      1.00000
     97     -20.9836      1.00000
     98     -20.9772      1.00000
     99     -20.9627      1.00000
    100     -20.9522      1.00000
    101     -20.9513      1.00000
    102     -20.9453      1.00000
    103     -20.9390      1.00000
    104     -20.9356      1.00000
    105     -20.9314      1.00000
    106     -20.9288      1.00000
    107     -20.9217      1.00000
    108     -20.9211      1.00000
    109     -20.9013      1.00000
    110     -20.8970      1.00000
    111     -20.8852      1.00000
    112     -20.8568      1.00000
    113     -20.7683      1.00000
    114     -20.7468      1.00000
    115     -20.7401      1.00000
    116     -20.7336      1.00000
    117     -20.7278      1.00000
    118     -20.7209      1.00000
    119     -20.7176      1.00000
    120     -20.7108      1.00000
    121     -20.6369      1.00000
    122     -20.5575      1.00000
    123     -20.5515      1.00000
    124     -20.5511      1.00000
    125     -20.5494      1.00000
    126     -20.5451      1.00000
    127     -20.5427      1.00000
    128     -20.5374      1.00000
    129     -13.7384      1.00000
    130     -13.7183      1.00000
    131     -13.7146      1.00000
    132     -13.7078      1.00000
    133     -13.7039      1.00000
    134     -13.7030      1.00000
    135     -13.6979      1.00000
    136     -13.6974      1.00000
    137     -13.6863      1.00000
    138     -13.6843      1.00000
    139     -13.6804      1.00000
    140     -13.6793      1.00000
    141     -13.6785      1.00000
    142     -13.6781      1.00000
    143     -13.6756      1.00000
    144     -13.6676      1.00000
    145     -13.6663      1.00000
    146     -13.6659      1.00000
    147     -13.6633      1.00000
    148     -13.6607      1.00000
    149     -13.6579      1.00000
    150     -13.6565      1.00000
    151     -13.6546      1.00000
    152     -13.6524      1.00000
    153     -13.6504      1.00000
    154     -13.6454      1.00000
    155     -13.6391      1.00000
    156     -13.6376      1.00000
    157     -13.6366      1.00000
    158     -13.6332      1.00000
    159     -13.6330      1.00000
    160     -13.6318      1.00000
    161     -13.6303      1.00000
    162     -13.6292      1.00000
    163     -13.6273      1.00000
    164     -13.6168      1.00000
    165     -13.6138      1.00000
    166     -13.6066      1.00000
    167     -13.6032      1.00000
    168     -13.5940      1.00000
    169     -13.5892      1.00000
    170     -13.5873      1.00000
    171     -13.5820      1.00000
    172     -13.5795      1.00000
    173     -13.5703      1.00000
    174     -13.4824      1.00000
    175     -13.4598      1.00000
    176     -13.4126      1.00000
    177     -11.7988      1.00000
    178     -11.6846      1.00000
    179     -11.6181      1.00000
    180     -11.5814      1.00000
    181     -11.1986      1.00000
    182     -11.1933      1.00000
    183     -11.0760      1.00000
    184     -11.0634      1.00000
    185     -11.0233      1.00000
    186     -10.9477      1.00000
    187     -10.9414      1.00000
    188     -10.8994      1.00000
    189     -10.8941      1.00000
    190     -10.8338      1.00000
    191     -10.7962      1.00000
    192     -10.7383      1.00000
    193     -10.3982      1.00000
    194     -10.3654      1.00000
    195     -10.3160      1.00000
    196     -10.3018      1.00000
    197     -10.2632      1.00000
    198     -10.2248      1.00000
    199     -10.1814      1.00000
    200     -10.1526      1.00000
    201     -10.0733      1.00000
    202     -10.0480      1.00000
    203     -10.0210      1.00000
    204     -10.0103      1.00000
    205      -9.4649      1.00000
    206      -9.2810      1.00000
    207      -9.1651      1.00000
    208      -9.1462      1.00000
    209      -9.1266      1.00000
    210      -9.1104      1.00000
    211      -9.0947      1.00000
    212      -9.0824      1.00000
    213      -9.0712      1.00000
    214      -9.0298      1.00000
    215      -9.0086      1.00000
    216      -8.9012      1.00000
    217      -8.8648      1.00000
    218      -8.7179      1.00000
    219      -8.6614      1.00000
    220      -8.6310      1.00000
    221      -8.5029      1.00000
    222      -8.4152      1.00000
    223      -8.3089      1.00000
    224      -8.2621      1.00000
    225      -8.2381      1.00000
    226      -8.2309      1.00000
    227      -8.2155      1.00000
    228      -8.2133      1.00000
    229      -8.1940      1.00000
    230      -8.1931      1.00000
    231      -8.1816      1.00000
    232      -8.1545      1.00000
    233      -8.1223      1.00000
    234      -8.1051      1.00000
    235      -8.0890      1.00000
    236      -8.0741      1.00000
    237      -8.0497      1.00000
    238      -8.0321      1.00000
    239      -8.0251      1.00000
    240      -8.0057      1.00000
    241      -7.9821      1.00000
    242      -7.9615      1.00000
    243      -7.9418      1.00000
    244      -7.9123      1.00000
    245      -7.8552      1.00000
    246      -7.8398      1.00000
    247      -7.8307      1.00000
    248      -7.7974      1.00000
    249      -7.7793      1.00000
    250      -7.7633      1.00000
    251      -7.7562      1.00000
    252      -7.7016      1.00000
    253      -7.6849      1.00000
    254      -7.6660      1.00000
    255      -7.6574      1.00000
    256      -7.6346      1.00000
    257      -7.5837      1.00000
    258      -7.3026      1.00000
    259      -7.1091      1.00000
    260      -7.0387      1.00000
    261      -7.0300      1.00000
    262      -7.0226      1.00000
    263      -7.0100      1.00000
    264      -7.0042      1.00000
    265      -6.9881      1.00000
    266      -6.9809      1.00000
    267      -6.9713      1.00000
    268      -6.9701      1.00000
    269      -6.9503      1.00000
    270      -6.8861      1.00000
    271      -6.8788      1.00000
    272      -6.8385      1.00000
    273      -6.8303      1.00000
    274      -6.8239      1.00000
    275      -6.8186      1.00000
    276      -6.8135      1.00000
    277      -6.8034      1.00000
    278      -6.7718      1.00000
    279      -6.7475      1.00000
    280      -6.6832      1.00000
    281      -6.6710      1.00000
    282      -6.6636      1.00000
    283      -6.6564      1.00000
    284      -6.6500      1.00000
    285      -6.6267      1.00000
    286      -6.6147      1.00000
    287      -6.6004      1.00000
    288      -6.5489      1.00000
    289      -6.5316      1.00000
    290      -6.5246      1.00000
    291      -6.5020      1.00000
    292      -6.4924      1.00000
    293      -6.4906      1.00000
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    768      12.0057      0.00000
 Fermi energy:        -0.8667998531

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7899      1.00000
      2     -23.7643      1.00000
      3     -23.7527      1.00000
      4     -23.7500      1.00000
      5     -23.6387      1.00000
      6     -23.6277      1.00000
      7     -23.6137      1.00000
      8     -23.6117      1.00000
      9     -23.3727      1.00000
     10     -23.3427      1.00000
     11     -23.3357      1.00000
     12     -23.3175      1.00000
     13     -23.3039      1.00000
     14     -23.2853      1.00000
     15     -23.2707      1.00000
     16     -23.2524      1.00000
     17     -23.0696      1.00000
     18     -23.0457      1.00000
     19     -23.0313      1.00000
     20     -23.0209      1.00000
     21     -23.0186      1.00000
     22     -23.0126      1.00000
     23     -22.9991      1.00000
     24     -22.9951      1.00000
     25     -22.9919      1.00000
     26     -22.9788      1.00000
     27     -22.9605      1.00000
     28     -22.9561      1.00000
     29     -22.6256      1.00000
     30     -22.5918      1.00000
     31     -22.5749      1.00000
     32     -22.5544      1.00000
     33     -22.4566      1.00000
     34     -22.3874      1.00000
     35     -22.3713      1.00000
     36     -22.3575      1.00000
     37     -22.3499      1.00000
     38     -22.3295      1.00000
     39     -22.3159      1.00000
     40     -22.3096      1.00000
     41     -22.2989      1.00000
     42     -22.2977      1.00000
     43     -22.2778      1.00000
     44     -22.2675      1.00000
     45     -21.8533      1.00000
     46     -21.8510      1.00000
     47     -21.8332      1.00000
     48     -21.8280      1.00000
     49     -21.8250      1.00000
     50     -21.8240      1.00000
     51     -21.8225      1.00000
     52     -21.8187      1.00000
     53     -21.8153      1.00000
     54     -21.8125      1.00000
     55     -21.8111      1.00000
     56     -21.8102      1.00000
     57     -21.8026      1.00000
     58     -21.8021      1.00000
     59     -21.7998      1.00000
     60     -21.7976      1.00000
     61     -21.7957      1.00000
     62     -21.7923      1.00000
     63     -21.7825      1.00000
     64     -21.7797      1.00000
     65     -21.7371      1.00000
     66     -21.5464      1.00000
     67     -21.5048      1.00000
     68     -21.4893      1.00000
     69     -21.4857      1.00000
     70     -21.4673      1.00000
     71     -21.4145      1.00000
     72     -21.4042      1.00000
     73     -21.3926      1.00000
     74     -21.3739      1.00000
     75     -21.3720      1.00000
     76     -21.3609      1.00000
     77     -21.3573      1.00000
     78     -21.3543      1.00000
     79     -21.3485      1.00000
     80     -21.2593      1.00000
     81     -21.2210      1.00000
     82     -21.1535      1.00000
     83     -21.1359      1.00000
     84     -21.1185      1.00000
     85     -21.0939      1.00000
     86     -21.0826      1.00000
     87     -21.0714      1.00000
     88     -21.0553      1.00000
     89     -21.0515      1.00000
     90     -21.0377      1.00000
     91     -21.0159      1.00000
     92     -21.0078      1.00000
     93     -21.0013      1.00000
     94     -20.9945      1.00000
     95     -20.9866      1.00000
     96     -20.9834      1.00000
     97     -20.9806      1.00000
     98     -20.9676      1.00000
     99     -20.9602      1.00000
    100     -20.9510      1.00000
    101     -20.9495      1.00000
    102     -20.9421      1.00000
    103     -20.9376      1.00000
    104     -20.9315      1.00000
    105     -20.9301      1.00000
    106     -20.9230      1.00000
    107     -20.9135      1.00000
    108     -20.8982      1.00000
    109     -20.8906      1.00000
    110     -20.8855      1.00000
    111     -20.8812      1.00000
    112     -20.7492      1.00000
    113     -20.7410      1.00000
    114     -20.7348      1.00000
    115     -20.7282      1.00000
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    711      11.0904      0.00000
    712      11.1132      0.00000
    713      11.1315      0.00000
    714      11.1353      0.00000
    715      11.1485      0.00000
    716      11.1668      0.00000
    717      11.2010      0.00000
    718      11.2232      0.00000
    719      11.2330      0.00000
    720      11.2392      0.00000
    721      11.2572      0.00000
    722      11.2850      0.00000
    723      11.3301      0.00000
    724      11.3504      0.00000
    725      11.3763      0.00000
    726      11.3938      0.00000
    727      11.4038      0.00000
    728      11.4112      0.00000
    729      11.4148      0.00000
    730      11.4497      0.00000
    731      11.4760      0.00000
    732      11.4871      0.00000
    733      11.4979      0.00000
    734      11.5014      0.00000
    735      11.5355      0.00000
    736      11.5619      0.00000
    737      11.5778      0.00000
    738      11.5828      0.00000
    739      11.6020      0.00000
    740      11.6132      0.00000
    741      11.6243      0.00000
    742      11.6406      0.00000
    743      11.6601      0.00000
    744      11.6700      0.00000
    745      11.6857      0.00000
    746      11.6946      0.00000
    747      11.6967      0.00000
    748      11.7036      0.00000
    749      11.7311      0.00000
    750      11.7395      0.00000
    751      11.7442      0.00000
    752      11.7576      0.00000
    753      11.7924      0.00000
    754      11.8111      0.00000
    755      11.8222      0.00000
    756      11.8293      0.00000
    757      11.8475      0.00000
    758      11.8576      0.00000
    759      11.8810      0.00000
    760      11.8867      0.00000
    761      11.9100      0.00000
    762      11.9249      0.00000
    763      11.9304      0.00000
    764      11.9438      0.00000
    765      11.9489      0.00000
    766      11.9790      0.00000
    767      11.9957      0.00000
    768      12.0139      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
-14.254  -0.001  -0.016 -13.507  -0.001  -0.014   0.000   0.001
 -0.001 -14.270  -0.004  -0.001 -13.522  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.277  -0.014  -0.003 -13.529   0.001   0.001
-13.507  -0.001  -0.014 -12.795  -0.001  -0.013   0.000   0.001
 -0.001 -13.522  -0.003  -0.001 -12.809  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.529  -0.013  -0.003 -12.815   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.254  -0.001  -0.016 -13.507  -0.001  -0.014   0.000   0.001
 -0.001 -14.270  -0.004  -0.001 -13.522  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.277  -0.014  -0.003 -13.529   0.001   0.001
-13.507  -0.001  -0.014 -12.795  -0.001  -0.013   0.000   0.001
 -0.001 -13.522  -0.003  -0.001 -12.809  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.529  -0.013  -0.003 -12.815   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.879   0.052  -0.151  -0.833  -0.055   0.136   0.019   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.052   2.756  -0.025  -0.055  -0.726   0.021  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.151  -0.025   2.623   0.136   0.021  -0.599   0.023   0.004  -0.008  -0.005  -0.010  -0.027   0.009
 -0.833  -0.055   0.136   0.790   0.058  -0.120  -0.029   0.001  -0.007  -0.002  -0.015   0.004   0.006
 -0.055  -0.726   0.021   0.058   0.701  -0.016   0.076  -0.002   0.004  -0.026   0.018  -0.000   0.010
  0.136   0.021  -0.599  -0.120  -0.016   0.580  -0.035   0.001   0.008   0.004   0.008   0.023  -0.006
  0.019  -0.052   0.023  -0.029   0.076  -0.035   0.183  -0.006  -0.008   0.004   0.001  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.008  -0.007   0.004   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.001   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.006   0.010  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.005
    4        0.025   5.959   0.028   6.012
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.010
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.022
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.409   0.476   0.000   0.884
   19        0.408   0.476   0.000   0.884
   20        0.410   0.479   0.000   0.889
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.477   0.000   0.886
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.477   0.000   0.887
   27        0.410   0.478   0.000   0.888
   28        0.408   0.475   0.000   0.884
   29        0.409   0.476   0.000   0.885
   30        0.408   0.475   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.045   0.000   1.714
   33        0.669   1.043   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.668   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.713
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.043   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.670   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.044   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.045   0.000   1.716
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.671   1.045   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.715
   63        0.671   1.045   0.000   1.715
   64        0.675   1.050   0.000   1.724
   65        0.673   1.047   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.041   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.715
   77        0.672   1.043   0.000   1.716
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.707   0.000   5.259
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.251
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.701   0.000   5.251
   95        1.551   3.701   0.000   5.252
   96        1.552   3.740   0.000   5.292
   97        1.553   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.284
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.287
  108        1.551   3.735   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.734   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.552   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.257
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.259
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.706   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.550   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.754   0.000   5.304
  131        1.550   3.751   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.754   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.635   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.554   3.692   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.693   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.734   0.000   5.288
  162        1.555   3.732   0.000   5.288
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.287
  165        1.555   3.734   0.000   5.289
  166        1.555   3.733   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.288
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.253
  178        1.557   3.641   0.000   5.198
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.251
  183        1.554   3.699   0.000   5.253
  184        1.554   3.699   0.000   5.253
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.700   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.554   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.741   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.553   3.744   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.690   5.981   7.125
--------------------------------------------------
tot        237.900 629.232   6.423 873.555



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.063
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114       -0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125        0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127       -0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133       -0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000  -0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.197   2.644   2.880

    FORLOC:  cpu time      0.0165: real time      0.0167
    FORHF :  cpu time    161.2738: real time    162.1818
    FORNL :  cpu time      0.6551: real time      0.6584
    STRESS:  cpu time      2.0525: real time      2.0628
    FORCOR:  cpu time      0.0310: real time      0.0312
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14294.87532-13304.67775-14466.94748   379.94307  -311.70251   958.89859
  Hartree  8857.11389  9796.82724  8751.43070   245.34182  -205.24545   752.50654
  E(xc)   -3237.62216 -3234.02890 -3237.07324    -1.08682     0.19098     0.07576
  Local  -10623.03708-12527.73183-10330.26630  -627.40663   518.60634 -1708.26375
  n-local  -222.15622  -279.22655  -247.51546    13.72743    -0.65168    -1.50653
  augment   747.41769   752.22896   751.02708    -2.14349     0.32811    -0.55283
  Kinetic 19503.59638 19513.73767 19523.44409    -1.51406    13.84609    -1.40176
  Fock    -3108.64391 -3103.04048 -3108.39116    -1.15062    -1.16620     0.33352
  -------------------------------------------------------------------------------------
  Total     -78.30024   -86.00516   -64.38529     5.71070    14.20567     0.08953
  in kB     -41.39270   -45.46583   -34.03669     3.01891     7.50969     0.04733
  external pressure =      -40.30 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
 -----------------------------------------------------------------------------------------------
   0.472E+01 -.229E+02 0.347E+02   -.498E+01 0.227E+02 -.342E+02   0.204E+00 0.166E+00 -.403E+00
   -.110E+01 -.141E+02 0.244E+02   0.795E+00 0.137E+02 -.239E+02   0.242E+00 0.324E+00 -.340E+00
   -.592E+01 0.125E+02 0.437E+02   0.579E+01 -.129E+02 -.430E+02   0.100E+00 0.311E+00 -.520E+00
   0.119E+01 -.119E+02 0.364E+02   -.146E+01 0.115E+02 -.359E+02   0.209E+00 0.310E+00 -.455E+00
   0.100E+01 -.122E+02 0.364E+02   -.128E+01 0.119E+02 -.359E+02   0.213E+00 0.248E+00 -.436E+00
   0.360E+01 -.727E+01 0.298E+02   -.388E+01 0.695E+01 -.293E+02   0.211E+00 0.243E+00 -.435E+00
   0.554E+01 -.516E+01 0.353E+02   -.586E+01 0.483E+01 -.347E+02   0.249E+00 0.261E+00 -.439E+00
   0.294E+01 -.918E+01 0.340E+02   -.325E+01 0.887E+01 -.335E+02   0.242E+00 0.250E+00 -.435E+00
   0.913E+00 0.585E+01 -.338E+02   -.688E+00 -.549E+01 0.332E+02   -.177E+00 -.287E+00 0.480E+00
   0.368E+00 0.103E+02 -.346E+02   -.148E+00 -.100E+02 0.341E+02   -.170E+00 -.242E+00 0.439E+00
   -.381E+01 0.150E+02 -.339E+02   0.405E+01 -.146E+02 0.333E+02   -.185E+00 -.266E+00 0.476E+00
   -.187E+01 0.951E+01 -.315E+02   0.216E+01 -.918E+01 0.310E+02   -.223E+00 -.256E+00 0.424E+00
   -.532E+01 0.405E+01 -.311E+02   0.563E+01 -.373E+01 0.305E+02   -.242E+00 -.253E+00 0.444E+00
   -.167E+02 0.209E+02 -.708E+02   0.167E+02 -.204E+02 0.697E+02   0.393E-03 -.393E+00 0.807E+00
   -.337E+00 0.126E+02 -.352E+02   0.655E+00 -.122E+02 0.346E+02   -.245E+00 -.276E+00 0.450E+00
   -.321E+01 0.714E+01 -.327E+02   0.347E+01 -.681E+01 0.322E+02   -.209E+00 -.262E+00 0.423E+00
   -.168E+02 -.364E+01 -.642E+01   0.158E+02 0.340E+01 0.556E+01   0.112E+01 0.290E+00 0.892E+00
   -.142E+02 -.741E+01 -.544E+01   0.133E+02 0.665E+01 0.462E+01   0.972E+00 0.844E+00 0.857E+00
   -.139E+02 -.698E+01 -.559E+01   0.130E+02 0.617E+01 0.483E+01   0.886E+00 0.901E+00 0.787E+00
   -.114E+02 -.787E+01 -.234E+01   0.109E+02 0.709E+01 0.183E+01   0.443E+00 0.860E+00 0.516E+00
   -.128E+02 -.692E+01 -.684E+01   0.120E+02 0.624E+01 0.596E+01   0.889E+00 0.754E+00 0.920E+00
   -.139E+02 -.668E+01 -.504E+01   0.130E+02 0.591E+01 0.418E+01   0.926E+00 0.863E+00 0.901E+00
   -.136E+02 -.698E+01 -.525E+01   0.127E+02 0.623E+01 0.452E+01   0.991E+00 0.836E+00 0.759E+00
   0.143E+02 0.767E+01 0.556E+01   -.135E+02 -.691E+01 -.469E+01   -.927E+00 -.848E+00 -.905E+00
   0.136E+02 0.565E+01 0.560E+01   -.127E+02 -.488E+01 -.481E+01   -.898E+00 -.859E+00 -.811E+00
   0.155E+02 0.630E+01 0.100E+02   -.147E+02 -.564E+01 -.931E+01   -.836E+00 -.744E+00 -.719E+00
   0.146E+02 0.102E+02 0.633E+01   -.137E+02 -.931E+01 -.541E+01   -.903E+00 -.101E+01 -.951E+00
   0.139E+02 0.715E+01 0.450E+01   -.130E+02 -.639E+01 -.377E+01   -.989E+00 -.840E+00 -.755E+00
   0.130E+02 0.125E+01 0.251E+01   -.121E+02 -.549E+00 -.167E+01   -.950E+00 -.776E+00 -.865E+00
   0.136E+02 0.754E+01 0.541E+01   -.127E+02 -.676E+01 -.471E+01   -.968E+00 -.865E+00 -.725E+00
   0.134E+02 0.913E+01 0.344E+01   -.124E+02 -.848E+01 -.263E+01   -.101E+01 -.720E+00 -.838E+00
   -.216E+02 -.144E+02 -.218E+02   0.236E+02 0.146E+02 0.212E+02   -.198E+01 -.218E+00 0.582E+00
   -.185E+02 -.180E+02 -.237E+02   0.206E+02 0.184E+02 0.229E+02   -.208E+01 -.362E+00 0.800E+00
   -.254E+02 -.116E+02 -.160E+02   0.274E+02 0.118E+02 0.155E+02   -.192E+01 -.242E+00 0.554E+00
   -.218E+02 -.660E+01 -.249E+02   0.239E+02 0.681E+01 0.242E+02   -.206E+01 -.198E+00 0.688E+00
   -.208E+02 -.122E+02 -.218E+02   0.229E+02 0.124E+02 0.210E+02   -.198E+01 -.223E+00 0.742E+00
   -.209E+02 -.147E+02 -.196E+02   0.230E+02 0.151E+02 0.190E+02   -.203E+01 -.386E+00 0.582E+00
   -.191E+02 -.133E+02 -.192E+02   0.212E+02 0.136E+02 0.185E+02   -.201E+01 -.292E+00 0.719E+00
   -.193E+02 -.108E+02 -.203E+02   0.214E+02 0.111E+02 0.197E+02   -.207E+01 -.335E+00 0.652E+00
   0.269E+02 0.809E+01 0.191E+02   -.295E+02 -.867E+01 -.187E+02   0.252E+01 0.580E+00 -.442E+00
   0.224E+02 0.130E+02 0.212E+02   -.244E+02 -.132E+02 -.204E+02   0.198E+01 0.225E+00 -.844E+00
   0.212E+02 0.144E+02 0.218E+02   -.232E+02 -.147E+02 -.211E+02   0.199E+01 0.261E+00 -.674E+00
   0.206E+02 0.141E+02 0.197E+02   -.226E+02 -.143E+02 -.192E+02   0.198E+01 0.234E+00 -.533E+00
   -.286E+00 0.108E+02 0.255E+02   -.271E+01 -.115E+02 -.243E+02   0.294E+01 0.724E+00 -.117E+01
   0.210E+02 0.122E+02 0.198E+02   -.230E+02 -.125E+02 -.193E+02   0.191E+01 0.272E+00 -.605E+00
   0.209E+02 0.118E+02 0.214E+02   -.229E+02 -.120E+02 -.207E+02   0.201E+01 0.252E+00 -.680E+00
   0.210E+02 0.130E+02 0.202E+02   -.231E+02 -.134E+02 -.195E+02   0.200E+01 0.302E+00 -.675E+00
   -.852E+01 0.454E+01 -.272E+02   0.110E+02 -.466E+01 0.246E+02   -.243E+01 0.123E+00 0.258E+01
   0.718E+01 0.216E+01 -.403E+02   -.400E+01 -.269E+01 0.377E+02   -.314E+01 0.527E+00 0.257E+01
   -.105E+02 0.132E+02 -.287E+02   0.129E+02 -.129E+02 0.260E+02   -.229E+01 -.315E+00 0.272E+01
   -.999E+01 0.101E+02 -.306E+02   0.123E+02 -.983E+01 0.276E+02   -.223E+01 -.250E+00 0.298E+01
   -.934E+01 0.829E+01 -.296E+02   0.116E+02 -.809E+01 0.268E+02   -.221E+01 -.197E+00 0.275E+01
   -.142E+02 0.873E+01 -.340E+02   0.159E+02 -.858E+01 0.306E+02   -.175E+01 -.149E+00 0.338E+01
   -.732E+01 0.112E+02 -.293E+02   0.967E+01 -.109E+02 0.264E+02   -.230E+01 -.255E+00 0.286E+01
   -.876E+01 0.109E+02 -.281E+02   0.110E+02 -.105E+02 0.254E+02   -.222E+01 -.371E+00 0.272E+01
   0.124E+02 -.144E+02 0.308E+02   -.147E+02 0.142E+02 -.279E+02   0.228E+01 0.284E+00 -.285E+01
   0.102E+02 -.101E+02 0.267E+02   -.125E+02 0.988E+01 -.240E+02   0.226E+01 0.216E+00 -.268E+01
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   0.763E+02 0.500E+02 -.778E+02   -.901E+02 -.564E+02 0.913E+02   0.111E+02 0.521E+01 -.109E+02
   0.767E+02 0.484E+02 -.775E+02   -.904E+02 -.551E+02 0.911E+02   0.111E+02 0.542E+01 -.110E+02
   -.295E+02 -.308E+02 -.135E+02   0.295E+02 0.294E+02 0.128E+02   0.160E+00 0.136E+01 0.877E+00
 -----------------------------------------------------------------------------------------------
   0.172E+01 -.223E+01 0.309E+01   -.213E-12 0.334E-12 0.464E-12   -.142E+01 0.202E+01 -.256E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60276      2.63968      4.98895         0.002222      0.001322     -0.001182
      1.59319     -1.05140     11.89603         0.000607     -0.000766      0.001074
      1.79989     10.14716      5.01526         0.000346     -0.002049      0.002295
     -0.18807      6.46926     11.88442         0.002614      0.000217     -0.001575
     10.91306      2.61423      5.00915         0.000359      0.001442     -0.000215
      8.92557     -1.03918     11.88183        -0.000252      0.001189     -0.000711
      9.10207     10.11962      5.01749        -0.000453      0.003555     -0.001111
      7.11914      6.48158     11.86599         0.000934      0.002905     -0.000459
     -0.05221      1.26625      1.86211        -0.000214     -0.001618      0.001675
     -2.02212     -2.40544      8.75782         0.000207     -0.000754      0.001055
     -1.86188      8.76544      1.86427        -0.000225     -0.001985      0.000484
     -3.82609      5.12351      8.74947        -0.000224     -0.002094      0.001370
      7.28020      1.24667      1.88888         0.000162     -0.000342     -0.000262
      5.31424     -2.36649      8.72339         0.000723     -0.000947     -0.000130
      5.48270      8.77741      1.86628         0.000393      0.000671      0.000007
      3.48540      5.12004      8.75474        -0.000180     -0.000747      0.000186
      1.85973     -5.26962     12.34223         0.000391      0.001843      0.001693
      2.04232      5.94991      5.45266         0.002604     -0.005408     -0.000993
      0.05893      2.29431     12.32547         0.003048      0.000424      0.001003
     11.18668     -1.58374      5.45373        -0.000232     -0.002880     -0.000336
      9.17856     -5.23875     12.33076         0.001051     -0.001962      0.001713
      9.36996      5.94435      5.45222        -0.002281      0.000073      0.009013
      7.37900      2.27754     12.33336        -0.003170     -0.004571      0.002513
     -0.30337      5.45390      1.42203         0.001412      0.000283     -0.000663
     -2.27711      1.81471      8.31020         0.001467     -0.002361      0.000561
     -2.12260     12.95925      1.40583         0.004817     -0.004370      0.003361
     -4.10266      9.29576      8.31057        -0.003538      0.007383      0.008251
      7.01739      5.44713      1.43382         0.000741      0.002200     -0.000832
      5.04295      1.78685      8.31051         0.005663      0.001270      0.004460
      5.22663     12.95927      1.42152         0.004644     -0.000373     -0.004244
      3.22494      9.34136      8.30411        -0.005381      0.001980     -0.000541
      3.82983      5.38887      1.16239         0.002911      0.000563      0.003176
      1.84958      1.73528      8.04914        -0.003285      0.004652     -0.003451
      2.03408     12.89037      1.13959        -0.001724     -0.002467      0.003660
      0.02850      9.28595      8.04505        -0.000318      0.004128      0.007580
     11.15681      5.38598      1.16719        -0.003159     -0.006862      0.003132
      9.19558      1.74213      8.06916        -0.002266     -0.000911     -0.003765
      9.34955     12.91005      1.15399        -0.003996     -0.007425     -0.002710
      7.36326      9.23902      8.06181         0.003942     -0.002419      0.000378
     -0.29184     -1.50445      5.70903         0.004503      0.000956     -0.002355
     -2.28165     -5.16838     12.57141        -0.005783     -0.001382     -0.002152
     -2.09133      6.01424      5.70980        -0.000487     -0.007644     -0.003024
     -4.08563      2.33583     12.58442        -0.000947     -0.000746     -0.003597
      7.11058     -1.50640      5.73017        -0.003688     -0.003920     -0.003620
      5.04469     -5.17851     12.59704         0.001397     -0.000867      0.003948
      5.22875      6.00015      5.71861         0.003495     -0.001074      0.003824
      3.24616      2.35002     12.58460        -0.014987     -0.005237      0.004839
      3.77009      2.41126      1.04515        -0.000672      0.002673     -0.004714
      1.76845     -1.27327      8.00900         0.005173     -0.000452     -0.000603
      1.97414      9.92117      1.05465        -0.001086      0.003352     -0.002169
     -0.00703      6.29419      7.93956         0.000386     -0.002970     -0.002071
     11.10565      2.40199      1.06626        -0.002792      0.000427      0.004413
      9.18641     -1.24115      7.96587        -0.005374      0.002499      0.010350
      9.29985      9.92446      1.05959         0.006251      0.002882     -0.002472
      7.31856      6.26081      7.94479        -0.000505      0.002858      0.002910
     -0.23395      1.47953      5.81927         0.004636     -0.007092     -0.004362
     -2.22433     -2.18695     12.68690        -0.002773      0.002172      0.004277
     -2.05279      8.99718      5.81596        -0.001802      0.003550     -0.003502
     -4.02980      5.31236     12.68190         0.001317     -0.005101     -0.001488
      7.10340      1.46732      5.83345         0.003998      0.001044     -0.001913
      5.09562     -2.19442     12.70091        -0.000954     -0.002900     -0.002875
      5.27564      8.98649      5.82326         0.001244      0.004005     -0.001853
      3.29559      5.33208     12.68125         0.001615      0.003056     -0.000737
      3.64043     -0.21118      2.67332        -0.001320     -0.004860     -0.013039
      1.61306     -3.87132      9.63982        -0.007664     -0.003175     -0.001904
      1.83864      7.31392      2.72320        -0.000902     -0.004367     -0.000214
     -0.13258      3.67716      9.60295         0.008043     -0.010072      0.003892
     10.96230     -0.21004      2.72539         0.002099      0.005049     -0.001146
      8.99046     -3.85791      9.61590         0.001364      0.001843     -0.002877
      9.16268      7.31251      2.72671         0.002126      0.000728     -0.006295
      7.18225      3.64963      9.61601         0.000182      0.002370     -0.005811
     -0.09920      4.08981      4.15039         0.005251      0.001800     -0.006333
     -2.08281      0.42618     11.02603         0.000614     -0.001817      0.004169
     -1.96588     11.59546      4.11940        -0.007127     -0.005503     -0.004831
     -3.89030      7.92608     11.02808        -0.002500     -0.002162     -0.006525
      7.22558      4.07959      4.15988         0.001049      0.000432     -0.002235
      5.23687      0.41611     11.03578         0.002945      0.004190      0.004530
      5.46233     11.59057      4.14804        -0.000039     -0.002709      0.000810
      3.43418      7.94532     11.02274        -0.001268     -0.003761     -0.003923
     -1.80711     -1.94273      5.85689         0.002817     -0.004931     -0.000077
     -3.80234     -5.61223     12.70396        -0.000339      0.000747      0.000384
     -3.61372      5.57455      5.83947         0.001807      0.000280      0.001811
     -5.60685      1.89451     12.71910         0.003346      0.004325      0.000762
      5.60557     -1.96564      5.91723        -0.006195     -0.003077      0.001483
      3.52680     -5.63335     12.73193         0.001014     -0.004308     -0.001519
      3.70537      5.56269      5.84555         0.001064      0.000290     -0.001241
      1.72263      1.91571     12.71755         0.003478      0.002883     -0.005119
      5.35310      5.82637      1.03882        -0.001631      0.001158      0.000912
      3.37660      2.15580      7.91990        -0.000655     -0.000907     -0.003292
      3.55941     13.31972      1.02472        -0.004906      0.002271     -0.000040
      1.55448      9.72003      7.92603        -0.003856     -0.001462      0.004849
     12.67932      5.82603      1.03629        -0.002524      0.002781     -0.001917
     10.71007      2.20444      7.92736         0.000764      0.000944     -0.000412
     10.87001     13.35249      1.01249         0.001557      0.002624      0.000463
      8.88547      9.67014      7.91779        -0.000827      0.001839     -0.003166
      3.87776      1.35057      2.25770         0.000671     -0.001028      0.007250
      1.79426     -2.28792      9.26526        -0.000961     -0.001022     -0.001538
      2.10200      8.86838      2.27735         0.000907      0.002709      0.002434
      0.12453      5.23677      9.16204         0.000624      0.001252     -0.002120
     11.22197      1.35013      2.29279        -0.002005      0.000725     -0.000895
      9.29118     -2.30426      9.18325        -0.000823      0.003213     -0.001175
      9.41702      8.87053      2.28388         0.000170      0.003321      0.001108
      7.44880      5.20264      9.16334        -0.004963     -0.002621      0.002983
     -0.36023      2.53400      4.59723        -0.001302     -0.003671     -0.000482
     -2.33815     -1.13310     11.46295        -0.001988      0.003612     -0.004090
     -2.20313     10.04353      4.58668         0.004060      0.007702     -0.001199
     -4.16517      6.37164     11.46609         0.001170     -0.000761     -0.000105
      6.97436      2.52498      4.61348        -0.001604     -0.000508     -0.000180
      4.97237     -1.13903     11.47934        -0.001960     -0.000203     -0.002893
      5.17959     10.03812      4.59479        -0.001731      0.001036     -0.002405
      3.17208      6.38394     11.45431         0.001592     -0.000088     -0.000479
      5.02601      2.31676      0.09395        -0.000695     -0.000369      0.000735
      3.08963     -1.44242      7.15476         0.002626     -0.003115     -0.001585
      3.22121      9.85400      0.08546         0.002372      0.001950     -0.004523
      1.23946      6.21834      6.96960        -0.001575      0.002030      0.003695
     12.35483      2.31544      0.09984        -0.001029      0.002608     -0.001406
     10.42743     -1.32417      6.99286        -0.000008      0.000791      0.000065
     10.54950      9.83855      0.09564        -0.002023      0.001303      0.003600
      8.56248      6.19500      6.97110        -0.000708      0.002121     -0.003077
     -1.47849      1.55586      6.78957        -0.004665      0.003912      0.004868
     -3.46977     -2.10499     13.65864         0.003073     -0.001080     -0.001184
     -3.29547      9.06242      6.79040         0.003679     -0.002476     -0.006298
     -5.26888      5.39379     13.65948         0.003138     -0.001889      0.001899
      5.84860      1.52806      6.79306         0.001091      0.002525     -0.001694
      3.85309     -2.11358     13.67468        -0.000485     -0.001349     -0.003858
      4.01626      9.07723      6.77625        -0.003751     -0.003409      0.002880
      2.05053      5.40904     13.65238        -0.007155     -0.003227      0.000856
      4.84914     -1.08356      2.04302         0.000021      0.002125      0.005249
      2.83727     -4.71109      8.97578         0.005960     -0.005804     -0.001379
      3.04768      6.42759      2.09833        -0.001208      0.001199      0.004280
      1.07926      2.79143      8.97869        -0.002604      0.004731      0.000873
     12.17509     -1.08746      2.09567         0.003167      0.001970      0.002868
     10.19743     -4.76074      9.01127         0.000409      0.000072      0.001449
     10.37492      6.42903      2.10151         0.001194      0.002178      0.001108
      8.40189      2.76161      9.01574        -0.002710      0.006694      0.004579
     -1.31022      4.97780      4.76856        -0.009319      0.005418      0.001840
     -3.30375      1.29527     11.65089         0.001052     -0.001748     -0.001211
      0.44187     -2.54343      4.73608        -0.010572      0.001648      0.005829
     -5.09675      8.82467     11.64263         0.003223     -0.003913     -0.004978
      6.00989      4.96076      4.78071        -0.000488      0.001535     -0.000179
      4.02487      1.30485     11.65243         0.004003     -0.003205     -0.002315
      4.27453     12.49910      4.77320         0.001997      0.004308     -0.001011
      2.22513      8.82319     11.65662        -0.001025      0.000563      0.000437
      3.79255     -0.23177      4.26331         0.003486      0.006201      0.001149
      1.73074     -3.95029     11.22404        -0.000028      0.001892      0.002957
      1.93462      7.26536      4.31485         0.000592      0.002947     -0.002009
     -0.04030      3.61872     11.19463         0.000786     -0.000393     -0.006221
     11.05475     -0.26887      4.31700        -0.001612      0.003947     -0.003277
      9.05916     -3.91193     11.20846        -0.001559      0.001882      0.000772
      9.25828      7.26352      4.31850         0.002262      0.000028      0.005479
      7.26017      3.60384     11.20852         0.003370      0.000890     -0.002291
     -0.18843      4.13569      2.55793         0.001525     -0.004467      0.003168
     -2.16786      0.48834      9.43497        -0.001239     -0.003398     -0.001654
     -2.04731     11.62853      2.52920         0.002776     -0.000847     -0.006096
     -3.97885      7.97093      9.43563         0.001176      0.001483      0.004429
      7.12524      4.12715      2.56828         0.002974     -0.002122      0.002094
      5.15305      0.46987      9.44457         0.002621     -0.003644     -0.001336
      5.36259     11.64055      2.55584        -0.000263      0.003782     -0.000156
      3.33967      8.01568      9.43214         0.000683     -0.002140      0.001785
      3.67835      3.87830      1.72365         0.001448      0.000643      0.002749
      1.67705      0.22726      8.61236        -0.002130     -0.003495      0.005984
      1.87120     11.39158      1.72823        -0.001253      0.001245     -0.001290
     -0.11883      7.76979      8.60090         0.002456     -0.003651     -0.003018
     11.01130      3.87562      1.73341        -0.001112      0.000271     -0.003405
      9.08640      0.22972      8.63591        -0.005481      0.001909      0.003033
      9.20328     11.40034      1.71980        -0.000074      0.002831      0.000161
      7.21406      7.72786      8.62382        -0.001861      0.002000     -0.003261
     -0.13419      0.00673      5.15176        -0.004860     -0.003747     -0.001914
     -2.13392     -3.65677     12.01090        -0.000261     -0.001449     -0.001562
     -1.94109      7.52553      5.14849         0.000689     -0.000993     -0.000613
     -3.94313      3.84201     12.00973         0.002871      0.008432      0.000890
      7.23115      0.00262      5.15603         0.002596      0.000118     -0.000585
      5.18532     -3.66793     12.03441        -0.001236      0.004449      0.000065
      5.37595      7.51192      5.16022        -0.002761     -0.000815      0.000031
      3.39856      3.85861     12.01605         0.000828      0.002564     -0.002455
      1.30820      4.55074      4.72753        -0.002149     -0.002531     -0.001614
     -0.67926      0.89601     11.60451        -0.003314     -0.003982     -0.002303
     -0.56141     12.07259      4.69241         0.001222     -0.007091      0.001515
     -2.48062      8.37161     11.61322        -0.002720     -0.007360     -0.003697
      8.63479      4.54667      4.72641        -0.000999     -0.002135     -0.002302
      6.64401      0.87719     11.61281         0.001056      0.001540      0.000407
      6.87366     12.04070      4.72590        -0.000591      0.004686      0.002463
      4.84253      8.40084     11.60134         0.003270      0.001910      0.001385
      2.22376     -0.68777      2.13953         0.003105      0.008042      0.003310
      0.21400     -4.34817      9.05931        -0.004114     -0.001654     -0.000076
      0.42984      6.85246      2.14993         0.002137      0.001373      0.000351
     -1.54060      3.21368      9.03129         0.001841      0.003346      0.001604
      9.55572     -0.67352      2.14714        -0.003266      0.003053     -0.000465
      7.58467     -4.30252      9.02105        -0.000401      0.001007      0.002674
      7.75361      6.84616      2.15840        -0.002712     -0.001450     -0.000092
      5.77849      3.18757      9.03130         0.001540      0.000766      0.003927
      1.16882      1.77138      6.57603         0.003990     -0.003113     -0.005194
     -0.82393     -1.89151     13.44880        -0.002451     -0.000170     -0.001878
     -0.65310      9.31367      6.56986        -0.005977     -0.001340     -0.005971
     -2.61779      5.59764     13.42533        -0.001996      0.000899      0.000305
      8.49607      1.77071      6.60499         0.003577      0.003488     -0.000975
      6.49841     -1.89664     13.45646         0.001624      0.002433      0.001018
      6.66774      9.27687      6.59716        -0.002309     -0.000801      0.004348
      4.69144      5.63684     13.44330         0.002036     -0.003394      0.002449
      2.37190      2.11719      0.28396         0.002230     -0.001250      0.003664
      0.41660     -1.55629      7.16600         0.001859     -0.005131      0.004572
      0.57456      9.62102      0.29527         0.000048      0.003135      0.000375
     -1.40427      5.98251      7.17960         0.005528     -0.000422     -0.001616
      9.70639      2.10276      0.30669         0.001731      0.002328      0.000901
      7.80221     -1.52916      7.19292         0.003010      0.002068     -0.000324
      7.90077      9.62795      0.29755         0.003212     -0.002911     -0.000432
      5.91634      5.96413      7.18808        -0.000384      0.002583     -0.002420
      3.84818     -1.55917      5.49091         0.003823     -0.002367      0.013197
 -----------------------------------------------------------------------------------
    total drift:                                0.008618      0.089456      0.082596


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84868208 eV

  energy  without entropy=    -2156.84868208  energy(sigma->0) =    -2156.84868208

 d Force = 0.1172844E-04[ 0.336E-05, 0.201E-04]  d Energy = 0.1407060E-04-0.234E-05
 d Force = 0.3391006E+00[ 0.339E+00, 0.339E+00]  d Ewald  = 0.3391007E+00-0.122E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.5815: real time      1.5885


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0199: real time      0.0539
    FEWALD:  cpu time      0.0108: real time      0.0109
    ORTHCH:  cpu time      0.6772: real time      0.6807
    POTLOK:  cpu time      1.5770: real time      1.5837
    EDDIAG:  cpu time     81.3408: real time     81.8071
    CHARGE:  cpu time      0.2232: real time      0.2244
 writing wavefunctions
     LOOP+:  cpu time   1536.3384: real time   1551.3349


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0566
    SETDIJ:  cpu time      1.5222: real time      1.5284
    TRIAL :  cpu time     90.9189: real time     91.3961
    CORREC:  cpu time     83.5125: real time     83.9087
    CHARGE:  cpu time      0.2230: real time      0.2240
    --------------------------------------------
      LOOP:  cpu time    176.2481: real time    177.1293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8224517E-02  (-0.6941628E-02)
 number of electron    1125.0000003 magnetization       3.0000002
 augmentation part      144.4790021 magnetization       2.2102431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.73459775
  -Hartree energ DENC   =    -27404.99150867
  -exchange      EXHF   =      4799.27376034
  -V(xc)+E(xc)   XCENC  =      1949.75594018
  PAW double counting   =    317111.82025484  -316281.26639682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.08179913
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84045685 eV

  energy without entropy =    -2156.84045685  energy(sigma->0) =    -2156.84045685
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0548: real time      0.0551
    SETDIJ:  cpu time      1.5242: real time      1.5296
    TRIAL :  cpu time     83.4426: real time     83.8459
    CORREC:  cpu time     83.3020: real time     83.7078
    CHARGE:  cpu time      0.2241: real time      0.2251
    --------------------------------------------
      LOOP:  cpu time    168.5487: real time    169.3829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6941606E-02  (-0.1130009E-02)
 number of electron    1125.0000003 magnetization       3.0000002
 augmentation part      144.4800783 magnetization       2.2102848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.73459775
  -Hartree energ DENC   =    -27404.22706654
  -exchange      EXHF   =      4799.26028264
  -V(xc)+E(xc)   XCENC  =      1949.74873217
  PAW double counting   =    317101.89126976  -316271.33443100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.83547790
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84739846 eV

  energy without entropy =    -2156.84739846  energy(sigma->0) =    -2156.84739846
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      1.3090: real time      1.3147
    SETDIJ:  cpu time      1.5213: real time      1.5266
    TRIAL :  cpu time     84.1370: real time     84.5502
    CORREC:  cpu time     83.6090: real time     84.0183
    CHARGE:  cpu time      0.2219: real time      0.2229
    --------------------------------------------
      LOOP:  cpu time    170.8093: real time    171.6921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1130008E-02  (-0.1963295E-03)
 number of electron    1125.0000003 magnetization       3.0000002
 augmentation part      144.4798265 magnetization       2.2102502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.73459775
  -Hartree energ DENC   =    -27404.50906667
  -exchange      EXHF   =      4799.27463836
  -V(xc)+E(xc)   XCENC  =      1949.75678422
  PAW double counting   =    317095.15670046  -316264.60821160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.56866565
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84852846 eV

  energy without entropy =    -2156.84852846  energy(sigma->0) =    -2156.84852846
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0555
    SETDIJ:  cpu time      1.5231: real time      1.5285
    TRIAL :  cpu time     93.1935: real time     93.6689
    CORREC:  cpu time     83.6871: real time     84.0860
    CHARGE:  cpu time      0.2225: real time      0.2235
    --------------------------------------------
      LOOP:  cpu time    178.6931: real time    179.5767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1963292E-03  (-0.4139801E-04)
 number of electron    1125.0000003 magnetization       3.0000002
 augmentation part      144.4797218 magnetization       2.2102702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.73459775
  -Hartree energ DENC   =    -27404.54235288
  -exchange      EXHF   =      4799.27146850
  -V(xc)+E(xc)   XCENC  =      1949.75536602
  PAW double counting   =    317092.67825196  -316262.12849089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.53225991
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84872479 eV

  energy without entropy =    -2156.84872479  energy(sigma->0) =    -2156.84872479
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0558
    SETDIJ:  cpu time      1.5253: real time      1.5308
    TRIAL :  cpu time     88.7926: real time     89.2264
    CORREC:  cpu time     83.6927: real time     84.1440
    CHARGE:  cpu time      0.2218: real time      0.2229
    --------------------------------------------
      LOOP:  cpu time    174.2993: real time    175.1934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4139828E-04  (-0.1003062E-04)
 number of electron    1125.0000003 magnetization       3.0000002
 augmentation part      144.4797547 magnetization       2.2102680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.73459775
  -Hartree energ DENC   =    -27404.51368608
  -exchange      EXHF   =      4799.26857145
  -V(xc)+E(xc)   XCENC  =      1949.75399727
  PAW double counting   =    317092.76617710  -316262.21746980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.55564854
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84876619 eV

  energy without entropy =    -2156.84876619  energy(sigma->0) =    -2156.84876619
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0548
    SETDIJ:  cpu time      1.5237: real time      1.5291
    TRIAL :  cpu time     83.3939: real time     83.8112
    CORREC:  cpu time     83.7857: real time     84.1966
    CHARGE:  cpu time      0.2214: real time      0.2224
    --------------------------------------------
      LOOP:  cpu time    168.9911: real time    169.8293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1003061E-04  (-0.3032771E-05)
 number of electron    1125.0000003 magnetization       3.0000002
 augmentation part      144.4798088 magnetization       2.2102710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.73459775
  -Hartree energ DENC   =    -27404.51263432
  -exchange      EXHF   =      4799.26914446
  -V(xc)+E(xc)   XCENC  =      1949.75429226
  PAW double counting   =    317093.50993512  -316262.96098300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.55782314
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84877622 eV

  energy without entropy =    -2156.84877622  energy(sigma->0) =    -2156.84877622
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0549
    SETDIJ:  cpu time      1.5190: real time      1.5243
    TRIAL :  cpu time     83.6654: real time     84.0967
    CORREC:  cpu time     83.6953: real time     84.1071
    CHARGE:  cpu time      0.2230: real time      0.2240
    --------------------------------------------
      LOOP:  cpu time    169.1687: real time    170.0209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3032598E-05  (-0.1361349E-05)
 number of electron    1125.0000003 magnetization       3.0000002
 augmentation part      144.4798240 magnetization       2.2102731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.73459775
  -Hartree energ DENC   =    -27404.52199348
  -exchange      EXHF   =      4799.27000936
  -V(xc)+E(xc)   XCENC  =      1949.75472778
  PAW double counting   =    317093.69069532  -316263.14194367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.54956697
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84877926 eV

  energy without entropy =    -2156.84877926  energy(sigma->0) =    -2156.84877926
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0562
    SETDIJ:  cpu time      1.5205: real time      1.5260
    TRIAL :  cpu time     83.5418: real time     83.9713
    CORREC:  cpu time     83.5324: real time     83.9477
    CHARGE:  cpu time      0.2208: real time      0.2223
    --------------------------------------------
      LOOP:  cpu time    168.8831: real time    169.7385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1361452E-05  (-0.7298419E-06)
 number of electron    1125.0000003 magnetization       3.0000002
 augmentation part      144.4798109 magnetization       2.2102738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.73459775
  -Hartree energ DENC   =    -27404.52414608
  -exchange      EXHF   =      4799.27007887
  -V(xc)+E(xc)   XCENC  =      1949.75475688
  PAW double counting   =    317093.49314815  -316262.94453937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.54737147
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84878062 eV

  energy without entropy =    -2156.84878062  energy(sigma->0) =    -2156.84878062
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0554: real time      0.0557
    SETDIJ:  cpu time      1.5209: real time      1.5264
    TRIAL :  cpu time     83.5052: real time     83.9244
    CORREC:  cpu time     83.7414: real time     84.1542
    EDDIAG:  cpu time     81.7611: real time     82.1622
    CHARGE:  cpu time      0.2520: real time      0.2532
    --------------------------------------------
      LOOP:  cpu time    250.8371: real time    252.1007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7298358E-06  (-0.3755458E-06)
 number of electron    1125.0000003 magnetization       3.0000002
 augmentation part      144.4798152 magnetization       2.2102758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.73459775
  -Hartree energ DENC   =    -27404.52199458
  -exchange      EXHF   =      4799.26989107
  -V(xc)+E(xc)   XCENC  =      1949.75462733
  PAW double counting   =    317093.18200034  -316262.63331037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.54923462
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84878135 eV

  energy without entropy =    -2156.84878135  energy(sigma->0) =    -2156.84878135
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8881


 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  -6.4508       2  -6.3483       3  -6.4348       4  -6.3649       5  -6.4147
       6  -6.3724       7  -6.3754       8  -6.3863       9  -6.4153      10  -6.3634
      11  -6.3879      12  -6.3639      13  -6.4140      14  -6.1814      15  -6.3962
      16  -6.4148      17 -69.3433      18 -69.4021      19 -69.3963      20 -69.3620
      21 -69.3960      22 -69.4026      23 -69.3823      24 -69.4133      25 -69.3855
      26 -69.4092      27 -69.3714      28 -69.3994      29 -69.3839      30 -69.4173
      31 -69.4248      32 -84.0310      33 -84.0461      34 -84.0275      35 -84.0452
      36 -84.0303      37 -84.0168      38 -84.0198      39 -84.0068      40 -84.0124
      41 -84.0291      42 -84.0246      43 -84.0155      44 -83.8762      45 -84.0185
      46 -84.0343      47 -84.0165      48 -83.9905      49 -83.9706      50 -84.0172
      51 -84.0296      52 -84.0239      53 -83.9575      54 -84.0092      55 -84.0226
      56 -84.0255      57 -84.0279      58 -84.0367      59 -84.0114      60 -84.0056
      61 -83.9993      62 -84.0254      63 -84.0162      64 -83.6903      65 -83.6331
      66 -83.6812      67 -83.6957      68 -83.6854      69 -83.6767      70 -83.6870
      71 -83.6724      72 -83.6870      73 -83.6663      74 -83.7050      75 -83.6878
      76 -83.6874      77 -83.6592      78 -83.6788      79 -83.6795      80 -64.7131
      81 -64.7589      82 -64.7561      83 -64.7541      84 -64.6453      85 -64.7620
      86 -64.7697      87 -64.7474      88 -64.7635      89 -64.7613      90 -64.7674
      91 -64.7488      92 -64.7613      93 -64.7527      94 -64.7598      95 -64.7418
      96 -65.5759      97 -65.5361      98 -65.5702      99 -65.5809     100 -65.5693
     101 -65.5666     102 -65.5658     103 -65.5709     104 -65.5769     105 -65.5616
     106 -65.6196     107 -65.5658     108 -65.5711     109 -65.5439     110 -65.5755
     111 -65.5771     112 -64.6389     113 -64.7014     114 -64.6448     115 -64.6426
     116 -64.6560     117 -64.6244     118 -64.6324     119 -64.6531     120 -64.6513
     121 -64.6538     122 -64.6538     123 -64.6528     124 -64.6375     125 -64.6269
     126 -64.6539     127 -64.6427     128 -65.4810     129 -65.4370     130 -65.4515
     131 -65.4608     132 -65.4447     133 -65.4350     134 -65.4520     135 -65.4369
     136 -65.4458     137 -65.4392     138 -65.4797     139 -65.4555     140 -65.4599
     141 -65.4343     142 -65.4209     143 -65.4399     144 -64.7048     145 -64.3772
     146 -64.4250     147 -64.4285     148 -64.4295     149 -64.4095     150 -64.4238
     151 -64.4135     152 -64.4267     153 -64.4090     154 -64.4650     155 -64.4230
     156 -64.4257     157 -64.3973     158 -64.4369     159 -64.4194     160 -65.4550
     161 -65.4701     162 -65.4442     163 -65.4324     164 -65.4399     165 -65.4347
     166 -65.4286     167 -65.4381     168 -65.4637     169 -65.4405     170 -65.4400
     171 -65.4291     172 -65.4075     173 -65.4184     174 -65.4466     175 -65.4371
     176 -64.3983     177 -64.3858     178 -64.6900     179 -64.4045     180 -64.3994
     181 -64.3794     182 -64.4036     183 -64.3929     184 -64.4574     185 -64.3720
     186 -64.3957     187 -64.3930     188 -64.3999     189 -64.3882     190 -64.3931
     191 -64.3861     192 -65.5362     193 -65.5349     194 -65.5229     195 -65.5259
     196 -65.5245     197 -65.5118     198 -65.5259     199 -65.5170     200 -65.5320
     201 -65.5683     202 -65.5273     203 -65.5178     204 -65.5225     205 -65.4520
     206 -65.5162     207 -65.5317     208 -41.6545



 E-fermi :  -0.8669     XC(G=0):  -6.7119     alpha+bet : -9.1957

 Fermi energy:        -1.5396755508

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7906      1.00000
      2     -23.7649      1.00000
      3     -23.7541      1.00000
      4     -23.7505      1.00000
      5     -23.6387      1.00000
      6     -23.6284      1.00000
      7     -23.6145      1.00000
      8     -23.6128      1.00000
      9     -23.3741      1.00000
     10     -23.3437      1.00000
     11     -23.3370      1.00000
     12     -23.3182      1.00000
     13     -23.3052      1.00000
     14     -23.2867      1.00000
     15     -23.2718      1.00000
     16     -23.2533      1.00000
     17     -23.0714      1.00000
     18     -23.0463      1.00000
     19     -23.0333      1.00000
     20     -23.0211      1.00000
     21     -23.0189      1.00000
     22     -23.0128      1.00000
     23     -23.0001      1.00000
     24     -22.9961      1.00000
     25     -22.9923      1.00000
     26     -22.9805      1.00000
     27     -22.9614      1.00000
     28     -22.9585      1.00000
     29     -22.6275      1.00000
     30     -22.5928      1.00000
     31     -22.5768      1.00000
     32     -22.5550      1.00000
     33     -22.4580      1.00000
     34     -22.3884      1.00000
     35     -22.3726      1.00000
     36     -22.3580      1.00000
     37     -22.3514      1.00000
     38     -22.3305      1.00000
     39     -22.3171      1.00000
     40     -22.3111      1.00000
     41     -22.2996      1.00000
     42     -22.2989      1.00000
     43     -22.2793      1.00000
     44     -22.2688      1.00000
     45     -21.8533      1.00000
     46     -21.8511      1.00000
     47     -21.8317      1.00000
     48     -21.8283      1.00000
     49     -21.8253      1.00000
     50     -21.8248      1.00000
     51     -21.8226      1.00000
     52     -21.8189      1.00000
     53     -21.8156      1.00000
     54     -21.8128      1.00000
     55     -21.8113      1.00000
     56     -21.8104      1.00000
     57     -21.8024      1.00000
     58     -21.8019      1.00000
     59     -21.7996      1.00000
     60     -21.7974      1.00000
     61     -21.7959      1.00000
     62     -21.7933      1.00000
     63     -21.7837      1.00000
     64     -21.7798      1.00000
     65     -21.7398      1.00000
     66     -21.5482      1.00000
     67     -21.5059      1.00000
     68     -21.4904      1.00000
     69     -21.4876      1.00000
     70     -21.4686      1.00000
     71     -21.4149      1.00000
     72     -21.4050      1.00000
     73     -21.3931      1.00000
     74     -21.3740      1.00000
     75     -21.3722      1.00000
     76     -21.3616      1.00000
     77     -21.3574      1.00000
     78     -21.3544      1.00000
     79     -21.3491      1.00000
     80     -21.2655      1.00000
     81     -21.2348      1.00000
     82     -21.1782      1.00000
     83     -21.1395      1.00000
     84     -21.1217      1.00000
     85     -21.1013      1.00000
     86     -21.0971      1.00000
     87     -21.0805      1.00000
     88     -21.0617      1.00000
     89     -21.0598      1.00000
     90     -21.0448      1.00000
     91     -21.0362      1.00000
     92     -21.0189      1.00000
     93     -21.0057      1.00000
     94     -20.9972      1.00000
     95     -20.9915      1.00000
     96     -20.9878      1.00000
     97     -20.9834      1.00000
     98     -20.9770      1.00000
     99     -20.9628      1.00000
    100     -20.9523      1.00000
    101     -20.9511      1.00000
    102     -20.9452      1.00000
    103     -20.9393      1.00000
    104     -20.9354      1.00000
    105     -20.9313      1.00000
    106     -20.9286      1.00000
    107     -20.9217      1.00000
    108     -20.9212      1.00000
    109     -20.9012      1.00000
    110     -20.8968      1.00000
    111     -20.8850      1.00000
    112     -20.8571      1.00000
    113     -20.7676      1.00000
    114     -20.7464      1.00000
    115     -20.7402      1.00000
    116     -20.7337      1.00000
    117     -20.7275      1.00000
    118     -20.7209      1.00000
    119     -20.7174      1.00000
    120     -20.7106      1.00000
    121     -20.6360      1.00000
    122     -20.5570      1.00000
    123     -20.5515      1.00000
    124     -20.5510      1.00000
    125     -20.5496      1.00000
    126     -20.5453      1.00000
    127     -20.5425      1.00000
    128     -20.5370      1.00000
    129     -13.7380      1.00000
    130     -13.7175      1.00000
    131     -13.7142      1.00000
    132     -13.7073      1.00000
    133     -13.7039      1.00000
    134     -13.7027      1.00000
    135     -13.6974      1.00000
    136     -13.6967      1.00000
    137     -13.6868      1.00000
    138     -13.6841      1.00000
    139     -13.6799      1.00000
    140     -13.6794      1.00000
    141     -13.6781      1.00000
    142     -13.6781      1.00000
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    739      11.5973      0.00000
    740      11.6093      0.00000
    741      11.6212      0.00000
    742      11.6375      0.00000
    743      11.6561      0.00000
    744      11.6671      0.00000
    745      11.6814      0.00000
    746      11.6924      0.00000
    747      11.6942      0.00000
    748      11.7009      0.00000
    749      11.7218      0.00000
    750      11.7362      0.00000
    751      11.7422      0.00000
    752      11.7517      0.00000
    753      11.7904      0.00000
    754      11.8083      0.00000
    755      11.8175      0.00000
    756      11.8275      0.00000
    757      11.8437      0.00000
    758      11.8472      0.00000
    759      11.8782      0.00000
    760      11.8848      0.00000
    761      11.9072      0.00000
    762      11.9226      0.00000
    763      11.9286      0.00000
    764      11.9392      0.00000
    765      11.9456      0.00000
    766      11.9741      0.00000
    767      11.9946      0.00000
    768      12.0054      0.00000
 Fermi energy:        -0.8668546927

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7898      1.00000
      2     -23.7640      1.00000
      3     -23.7526      1.00000
      4     -23.7502      1.00000
      5     -23.6386      1.00000
      6     -23.6271      1.00000
      7     -23.6139      1.00000
      8     -23.6115      1.00000
      9     -23.3726      1.00000
     10     -23.3427      1.00000
     11     -23.3356      1.00000
     12     -23.3175      1.00000
     13     -23.3038      1.00000
     14     -23.2852      1.00000
     15     -23.2708      1.00000
     16     -23.2525      1.00000
     17     -23.0695      1.00000
     18     -23.0457      1.00000
     19     -23.0312      1.00000
     20     -23.0207      1.00000
     21     -23.0183      1.00000
     22     -23.0126      1.00000
     23     -22.9991      1.00000
     24     -22.9951      1.00000
     25     -22.9919      1.00000
     26     -22.9784      1.00000
     27     -22.9607      1.00000
     28     -22.9560      1.00000
     29     -22.6254      1.00000
     30     -22.5918      1.00000
     31     -22.5746      1.00000
     32     -22.5545      1.00000
     33     -22.4565      1.00000
     34     -22.3874      1.00000
     35     -22.3710      1.00000
     36     -22.3576      1.00000
     37     -22.3497      1.00000
     38     -22.3294      1.00000
     39     -22.3157      1.00000
     40     -22.3096      1.00000
     41     -22.2989      1.00000
     42     -22.2978      1.00000
     43     -22.2779      1.00000
     44     -22.2675      1.00000
     45     -21.8535      1.00000
     46     -21.8506      1.00000
     47     -21.8328      1.00000
     48     -21.8281      1.00000
     49     -21.8253      1.00000
     50     -21.8240      1.00000
     51     -21.8225      1.00000
     52     -21.8189      1.00000
     53     -21.8154      1.00000
     54     -21.8127      1.00000
     55     -21.8112      1.00000
     56     -21.8103      1.00000
     57     -21.8024      1.00000
     58     -21.8017      1.00000
     59     -21.7994      1.00000
     60     -21.7974      1.00000
     61     -21.7955      1.00000
     62     -21.7922      1.00000
     63     -21.7824      1.00000
     64     -21.7797      1.00000
     65     -21.7370      1.00000
     66     -21.5463      1.00000
     67     -21.5050      1.00000
     68     -21.4892      1.00000
     69     -21.4854      1.00000
     70     -21.4672      1.00000
     71     -21.4143      1.00000
     72     -21.4044      1.00000
     73     -21.3925      1.00000
     74     -21.3738      1.00000
     75     -21.3716      1.00000
     76     -21.3615      1.00000
     77     -21.3573      1.00000
     78     -21.3541      1.00000
     79     -21.3490      1.00000
     80     -21.2592      1.00000
     81     -21.2210      1.00000
     82     -21.1533      1.00000
     83     -21.1358      1.00000
     84     -21.1192      1.00000
     85     -21.0940      1.00000
     86     -21.0824      1.00000
     87     -21.0711      1.00000
     88     -21.0551      1.00000
     89     -21.0514      1.00000
     90     -21.0373      1.00000
     91     -21.0160      1.00000
     92     -21.0078      1.00000
     93     -21.0015      1.00000
     94     -20.9944      1.00000
     95     -20.9863      1.00000
     96     -20.9836      1.00000
     97     -20.9806      1.00000
     98     -20.9673      1.00000
     99     -20.9604      1.00000
    100     -20.9508      1.00000
    101     -20.9495      1.00000
    102     -20.9420      1.00000
    103     -20.9378      1.00000
    104     -20.9313      1.00000
    105     -20.9296      1.00000
    106     -20.9230      1.00000
    107     -20.9135      1.00000
    108     -20.8981      1.00000
    109     -20.8904      1.00000
    110     -20.8855      1.00000
    111     -20.8816      1.00000
    112     -20.7489      1.00000
    113     -20.7411      1.00000
    114     -20.7349      1.00000
    115     -20.7280      1.00000
    116     -20.7213      1.00000
    117     -20.7182      1.00000
    118     -20.7172      1.00000
    119     -20.7113      1.00000
    120     -20.6803      1.00000
    121     -20.5767      1.00000
    122     -20.5570      1.00000
    123     -20.5515      1.00000
    124     -20.5510      1.00000
    125     -20.5495      1.00000
    126     -20.5453      1.00000
    127     -20.5425      1.00000
    128     -20.5370      1.00000
    129     -13.7379      1.00000
    130     -13.7176      1.00000
    131     -13.7141      1.00000
    132     -13.7073      1.00000
    133     -13.7039      1.00000
    134     -13.7027      1.00000
    135     -13.6974      1.00000
    136     -13.6968      1.00000
    137     -13.6868      1.00000
    138     -13.6840      1.00000
    139     -13.6799      1.00000
    140     -13.6794      1.00000
    141     -13.6781      1.00000
    142     -13.6780      1.00000
    143     -13.6756      1.00000
    144     -13.6676      1.00000
    145     -13.6660      1.00000
    146     -13.6655      1.00000
    147     -13.6638      1.00000
    148     -13.6605      1.00000
    149     -13.6576      1.00000
    150     -13.6565      1.00000
    151     -13.6541      1.00000
    152     -13.6522      1.00000
    153     -13.6504      1.00000
    154     -13.6453      1.00000
    155     -13.6395      1.00000
    156     -13.6376      1.00000
    157     -13.6363      1.00000
    158     -13.6329      1.00000
    159     -13.6327      1.00000
    160     -13.6316      1.00000
    161     -13.6302      1.00000
    162     -13.6287      1.00000
    163     -13.6269      1.00000
    164     -13.6172      1.00000
    165     -13.6143      1.00000
    166     -13.6068      1.00000
    167     -13.6032      1.00000
    168     -13.5939      1.00000
    169     -13.5892      1.00000
    170     -13.5872      1.00000
    171     -13.5818      1.00000
    172     -13.5792      1.00000
    173     -13.5708      1.00000
    174     -13.4821      1.00000
    175     -13.4590      1.00000
    176     -13.4120      1.00000
    177     -11.7965      1.00000
    178     -11.6813      1.00000
    179     -11.6136      1.00000
    180     -11.5764      1.00000
    181     -11.1959      1.00000
    182     -11.1907      1.00000
    183     -11.0677      1.00000
    184     -11.0632      1.00000
    185     -11.0198      1.00000
    186     -10.9422      1.00000
    187     -10.9354      1.00000
    188     -10.8961      1.00000
    189     -10.8902      1.00000
    190     -10.8283      1.00000
    191     -10.7908      1.00000
    192     -10.7304      1.00000
    193     -10.3891      1.00000
    194     -10.3586      1.00000
    195     -10.3123      1.00000
    196     -10.2937      1.00000
    197     -10.2605      1.00000
    198     -10.2223      1.00000
    199     -10.1781      1.00000
    200     -10.1464      1.00000
    201     -10.0642      1.00000
    202     -10.0423      1.00000
    203     -10.0131      1.00000
    204     -10.0085      1.00000
    205      -9.4608      1.00000
    206      -9.2729      1.00000
    207      -9.1455      1.00000
    208      -9.1373      1.00000
    209      -9.1186      1.00000
    210      -9.0903      1.00000
    211      -9.0822      1.00000
    212      -9.0788      1.00000
    213      -9.0690      1.00000
    214      -9.0195      1.00000
    215      -9.0037      1.00000
    216      -8.8884      1.00000
    217      -8.8494      1.00000
    218      -8.7037      1.00000
    219      -8.6529      1.00000
    220      -8.6247      1.00000
    221      -8.4808      1.00000
    222      -8.4072      1.00000
    223      -8.3065      1.00000
    224      -8.2595      1.00000
    225      -8.2322      1.00000
    226      -8.2212      1.00000
    227      -8.2144      1.00000
    228      -8.2012      1.00000
    229      -8.1933      1.00000
    230      -8.1824      1.00000
    231      -8.1788      1.00000
    232      -8.1517      1.00000
    233      -8.1043      1.00000
    234      -8.0920      1.00000
    235      -8.0812      1.00000
    236      -8.0683      1.00000
    237      -8.0409      1.00000
    238      -8.0168      1.00000
    239      -7.9982      1.00000
    240      -7.9643      1.00000
    241      -7.9545      1.00000
    242      -7.9508      1.00000
    243      -7.8933      1.00000
    244      -7.8396      1.00000
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    246      -7.7955      1.00000
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    250      -7.6978      1.00000
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    255      -7.5944      1.00000
    256      -7.2097      1.00000
    257      -7.0400      1.00000
    258      -7.0324      1.00000
    259      -7.0223      1.00000
    260      -7.0117      1.00000
    261      -7.0014      1.00000
    262      -6.9915      1.00000
    263      -6.9868      1.00000
    264      -6.9721      1.00000
    265      -6.9702      1.00000
    266      -6.9506      1.00000
    267      -6.9290      1.00000
    268      -6.8819      1.00000
    269      -6.8583      1.00000
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    271      -6.8250      1.00000
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    300      -6.3283      1.00000
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    550      -2.1208      1.00000
    551      -2.1187      1.00000
    552      -2.1117      1.00000
    553      -2.1090      1.00000
    554      -2.0997      1.00000
    555      -2.0913      1.00000
    556      -2.0644      1.00000
    557      -2.0541      1.00000
    558      -2.0228      1.00000
    559      -2.0103      1.00000
    560      -1.9853      1.00000
    561      -1.1133      1.00000
    562       4.4197      0.00000
    563       4.9371      0.00000
    564       5.0300      0.00000
    565       5.2454      0.00000
    566       5.5105      0.00000
    567       6.7371      0.00000
    568       6.7820      0.00000
    569       6.7879      0.00000
    570       6.8200      0.00000
    571       6.8395      0.00000
    572       6.9328      0.00000
    573       7.0167      0.00000
    574       7.0275      0.00000
    575       7.1016      0.00000
    576       7.1402      0.00000
    577       7.1724      0.00000
    578       7.2314      0.00000
    579       7.5220      0.00000
    580       7.8752      0.00000
    581       8.0087      0.00000
    582       8.0266      0.00000
    583       8.0427      0.00000
    584       8.0496      0.00000
    585       8.0706      0.00000
    586       8.1116      0.00000
    587       8.1742      0.00000
    588       8.2059      0.00000
    589       8.2538      0.00000
    590       8.2722      0.00000
    591       8.3126      0.00000
    592       8.4033      0.00000
    593       8.4701      0.00000
    594       8.4750      0.00000
    595       8.5155      0.00000
    596       8.5939      0.00000
    597       8.6869      0.00000
    598       8.7062      0.00000
    599       8.7254      0.00000
    600       8.7667      0.00000
    601       8.7758      0.00000
    602       8.8042      0.00000
    603       8.8628      0.00000
    604       8.8734      0.00000
    605       8.8923      0.00000
    606       8.9091      0.00000
    607       8.9111      0.00000
    608       8.9247      0.00000
    609       8.9574      0.00000
    610       8.9818      0.00000
    611       9.0192      0.00000
    612       9.0298      0.00000
    613       9.0329      0.00000
    614       9.0522      0.00000
    615       9.0687      0.00000
    616       9.0771      0.00000
    617       9.1023      0.00000
    618       9.1283      0.00000
    619       9.1521      0.00000
    620       9.1558      0.00000
    621       9.2266      0.00000
    622       9.2368      0.00000
    623       9.2463      0.00000
    624       9.2699      0.00000
    625       9.2834      0.00000
    626       9.3295      0.00000
    627       9.3523      0.00000
    628       9.3671      0.00000
    629       9.3743      0.00000
    630       9.3986      0.00000
    631       9.4099      0.00000
    632       9.4276      0.00000
    633       9.4334      0.00000
    634       9.4528      0.00000
    635       9.4773      0.00000
    636       9.5025      0.00000
    637       9.5299      0.00000
    638       9.5327      0.00000
    639       9.5632      0.00000
    640       9.5794      0.00000
    641       9.6044      0.00000
    642       9.6078      0.00000
    643       9.6305      0.00000
    644       9.6437      0.00000
    645       9.6717      0.00000
    646       9.7606      0.00000
    647       9.7849      0.00000
    648       9.7924      0.00000
    649       9.8316      0.00000
    650       9.8580      0.00000
    651       9.8752      0.00000
    652       9.9030      0.00000
    653       9.9087      0.00000
    654       9.9179      0.00000
    655       9.9640      0.00000
    656       9.9874      0.00000
    657       9.9980      0.00000
    658      10.0084      0.00000
    659      10.0383      0.00000
    660      10.0549      0.00000
    661      10.0614      0.00000
    662      10.0739      0.00000
    663      10.0900      0.00000
    664      10.1113      0.00000
    665      10.1304      0.00000
    666      10.1564      0.00000
    667      10.1656      0.00000
    668      10.1863      0.00000
    669      10.1942      0.00000
    670      10.2229      0.00000
    671      10.2270      0.00000
    672      10.2455      0.00000
    673      10.2645      0.00000
    674      10.2712      0.00000
    675      10.2880      0.00000
    676      10.3283      0.00000
    677      10.3509      0.00000
    678      10.3636      0.00000
    679      10.3905      0.00000
    680      10.3996      0.00000
    681      10.4398      0.00000
    682      10.4531      0.00000
    683      10.4629      0.00000
    684      10.5101      0.00000
    685      10.5264      0.00000
    686      10.5712      0.00000
    687      10.5777      0.00000
    688      10.5846      0.00000
    689      10.6318      0.00000
    690      10.6386      0.00000
    691      10.6581      0.00000
    692      10.6657      0.00000
    693      10.6875      0.00000
    694      10.6936      0.00000
    695      10.7003      0.00000
    696      10.7460      0.00000
    697      10.7596      0.00000
    698      10.7798      0.00000
    699      10.8587      0.00000
    700      10.8823      0.00000
    701      10.8978      0.00000
    702      10.8997      0.00000
    703      10.9158      0.00000
    704      10.9452      0.00000
    705      10.9608      0.00000
    706      10.9680      0.00000
    707      10.9776      0.00000
    708      11.0046      0.00000
    709      11.0308      0.00000
    710      11.0466      0.00000
    711      11.0905      0.00000
    712      11.1132      0.00000
    713      11.1314      0.00000
    714      11.1351      0.00000
    715      11.1485      0.00000
    716      11.1666      0.00000
    717      11.2009      0.00000
    718      11.2233      0.00000
    719      11.2329      0.00000
    720      11.2392      0.00000
    721      11.2572      0.00000
    722      11.2849      0.00000
    723      11.3299      0.00000
    724      11.3503      0.00000
    725      11.3762      0.00000
    726      11.3940      0.00000
    727      11.4037      0.00000
    728      11.4111      0.00000
    729      11.4147      0.00000
    730      11.4495      0.00000
    731      11.4761      0.00000
    732      11.4871      0.00000
    733      11.4981      0.00000
    734      11.5014      0.00000
    735      11.5354      0.00000
    736      11.5620      0.00000
    737      11.5778      0.00000
    738      11.5827      0.00000
    739      11.6019      0.00000
    740      11.6131      0.00000
    741      11.6241      0.00000
    742      11.6406      0.00000
    743      11.6600      0.00000
    744      11.6701      0.00000
    745      11.6857      0.00000
    746      11.6946      0.00000
    747      11.6967      0.00000
    748      11.7036      0.00000
    749      11.7310      0.00000
    750      11.7395      0.00000
    751      11.7443      0.00000
    752      11.7576      0.00000
    753      11.7923      0.00000
    754      11.8110      0.00000
    755      11.8222      0.00000
    756      11.8292      0.00000
    757      11.8474      0.00000
    758      11.8574      0.00000
    759      11.8808      0.00000
    760      11.8864      0.00000
    761      11.9099      0.00000
    762      11.9249      0.00000
    763      11.9301      0.00000
    764      11.9437      0.00000
    765      11.9488      0.00000
    766      11.9789      0.00000
    767      11.9957      0.00000
    768      12.0137      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
-14.253  -0.001  -0.016 -13.507  -0.001  -0.014   0.000   0.001
 -0.001 -14.270  -0.004  -0.001 -13.522  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.277  -0.014  -0.003 -13.528   0.001   0.001
-13.507  -0.001  -0.014 -12.795  -0.001  -0.013   0.000   0.001
 -0.001 -13.522  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.528  -0.013  -0.003 -12.815   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.253  -0.001  -0.016 -13.507  -0.001  -0.014   0.000   0.001
 -0.001 -14.270  -0.004  -0.001 -13.522  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.277  -0.014  -0.003 -13.528   0.001   0.001
-13.507  -0.001  -0.014 -12.795  -0.001  -0.013   0.000   0.001
 -0.001 -13.522  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.528  -0.013  -0.003 -12.815   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.879   0.052  -0.151  -0.833  -0.055   0.136   0.019   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.052   2.756  -0.025  -0.055  -0.726   0.020  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.151  -0.025   2.623   0.136   0.020  -0.599   0.022   0.004  -0.008  -0.005  -0.010  -0.027   0.009
 -0.833  -0.055   0.136   0.790   0.058  -0.120  -0.029   0.001  -0.007  -0.002  -0.015   0.004   0.006
 -0.055  -0.726   0.020   0.058   0.701  -0.016   0.076  -0.002   0.004  -0.026   0.018  -0.000   0.010
  0.136   0.020  -0.599  -0.120  -0.016   0.580  -0.034   0.001   0.008   0.004   0.008   0.023  -0.006
  0.019  -0.052   0.022  -0.029   0.076  -0.034   0.183  -0.006  -0.008   0.004   0.001  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.008  -0.007   0.004   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.001   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.006   0.010  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.006
    4        0.025   5.959   0.028   6.012
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.010
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.022
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.476   0.000   0.884
   19        0.408   0.476   0.000   0.884
   20        0.410   0.479   0.000   0.889
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.477   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.477   0.000   0.887
   27        0.410   0.478   0.000   0.888
   28        0.408   0.475   0.000   0.884
   29        0.409   0.476   0.000   0.885
   30        0.408   0.475   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.045   0.000   1.714
   33        0.669   1.043   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.668   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.044   0.000   1.714
   38        0.669   1.044   0.000   1.713
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.044   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.670   1.044   0.000   1.714
   53        0.673   1.052   0.000   1.725
   54        0.671   1.044   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.045   0.000   1.716
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.671   1.045   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.715
   64        0.675   1.050   0.000   1.724
   65        0.673   1.047   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.715
   77        0.672   1.043   0.000   1.715
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.707   0.000   5.259
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.251
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.701   0.000   5.253
   96        1.552   3.740   0.000   5.292
   97        1.553   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.285
  104        1.551   3.734   0.000   5.285
  105        1.551   3.735   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.287
  108        1.551   3.735   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.734   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.204
  114        1.552   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.257
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.706   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.550   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.753   0.000   5.304
  131        1.550   3.752   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.753   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.635   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.554   3.692   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.693   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.288
  162        1.555   3.732   0.000   5.288
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.287
  165        1.555   3.734   0.000   5.289
  166        1.555   3.733   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.288
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.253
  178        1.557   3.641   0.000   5.198
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.251
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.253
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.554   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.741   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.553   3.744   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.690   5.981   7.125
--------------------------------------------------
tot        237.899 629.228   6.423 873.550



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47       -0.000   0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.063
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114        0.000  -0.000   0.000  -0.000
  115        0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000  -0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000  -0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187       -0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207        0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.197   2.644   2.880

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    183.5274: real time    184.4191
    FORNL :  cpu time      0.6517: real time      0.6545
    STRESS:  cpu time      2.0499: real time      2.0594
    FORCOR:  cpu time      0.0305: real time      0.0306
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14295.25709-13304.82768-14467.31175   379.84949  -311.77984   958.47630
  Hartree  8856.69230  9796.68559  8751.14480   245.22946  -205.41120   752.28440
  E(xc)   -3237.61201 -3234.01755 -3237.06115    -1.08674     0.19026     0.07632
  Local  -10622.21565-12527.43055-10329.63109  -627.19199   518.86547 -1707.63841
  n-local  -222.17246  -279.24116  -247.55542    13.72332    -0.64958    -1.51235
  augment   747.41703   752.22571   751.02495    -2.14464     0.32602    -0.55009
  Kinetic 19503.53357 19513.66420 19523.34449    -1.51956    13.82783    -1.37696
  Fock    -3108.63143 -3103.03008 -3108.37775    -1.14668    -1.16235     0.32949
  -------------------------------------------------------------------------------------
  Total     -78.33927   -86.06506   -64.51645     5.71266    14.20661     0.08869
  in kB     -41.41333   -45.49749   -34.10602     3.01995     7.51019     0.04688
  external pressure =      -40.34 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
 -----------------------------------------------------------------------------------------------
   0.478E+01 -.229E+02 0.346E+02   -.505E+01 0.227E+02 -.341E+02   0.202E+00 0.168E+00 -.403E+00
   -.110E+01 -.142E+02 0.243E+02   0.789E+00 0.137E+02 -.239E+02   0.242E+00 0.325E+00 -.340E+00
   -.590E+01 0.125E+02 0.438E+02   0.577E+01 -.129E+02 -.431E+02   0.100E+00 0.311E+00 -.521E+00
   0.122E+01 -.118E+02 0.364E+02   -.149E+01 0.114E+02 -.358E+02   0.209E+00 0.310E+00 -.456E+00
   0.954E+00 -.122E+02 0.364E+02   -.123E+01 0.118E+02 -.359E+02   0.213E+00 0.247E+00 -.436E+00
   0.358E+01 -.727E+01 0.298E+02   -.386E+01 0.696E+01 -.293E+02   0.212E+00 0.243E+00 -.435E+00
   0.556E+01 -.507E+01 0.353E+02   -.588E+01 0.475E+01 -.347E+02   0.250E+00 0.260E+00 -.439E+00
   0.294E+01 -.913E+01 0.340E+02   -.325E+01 0.882E+01 -.334E+02   0.242E+00 0.249E+00 -.435E+00
   0.920E+00 0.583E+01 -.337E+02   -.694E+00 -.547E+01 0.331E+02   -.178E+00 -.287E+00 0.479E+00
   0.415E+00 0.103E+02 -.346E+02   -.193E+00 -.100E+02 0.341E+02   -.171E+00 -.243E+00 0.441E+00
   -.384E+01 0.149E+02 -.339E+02   0.408E+01 -.146E+02 0.333E+02   -.186E+00 -.265E+00 0.477E+00
   -.189E+01 0.946E+01 -.315E+02   0.219E+01 -.913E+01 0.310E+02   -.224E+00 -.254E+00 0.424E+00
   -.530E+01 0.410E+01 -.311E+02   0.562E+01 -.378E+01 0.305E+02   -.241E+00 -.253E+00 0.443E+00
   -.167E+02 0.209E+02 -.708E+02   0.167E+02 -.204E+02 0.697E+02   -.192E-03 -.394E+00 0.807E+00
   -.316E+00 0.126E+02 -.352E+02   0.633E+00 -.122E+02 0.346E+02   -.246E+00 -.276E+00 0.448E+00
   -.321E+01 0.717E+01 -.327E+02   0.348E+01 -.684E+01 0.322E+02   -.208E+00 -.262E+00 0.423E+00
   -.168E+02 -.360E+01 -.643E+01   0.158E+02 0.336E+01 0.557E+01   0.111E+01 0.285E+00 0.897E+00
   -.142E+02 -.739E+01 -.543E+01   0.133E+02 0.663E+01 0.461E+01   0.969E+00 0.845E+00 0.857E+00
   -.138E+02 -.697E+01 -.558E+01   0.130E+02 0.616E+01 0.483E+01   0.879E+00 0.900E+00 0.782E+00
   -.114E+02 -.790E+01 -.233E+01   0.109E+02 0.712E+01 0.182E+01   0.442E+00 0.864E+00 0.517E+00
   -.128E+02 -.691E+01 -.684E+01   0.120E+02 0.623E+01 0.596E+01   0.890E+00 0.756E+00 0.919E+00
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   -.570E+00 -.189E+02 0.154E+03   0.559E+01 0.197E+02 -.179E+03   -.408E+01 -.655E+00 0.197E+02
   -.712E+01 -.105E+02 0.149E+03   0.118E+02 0.114E+02 -.174E+03   -.380E+01 -.730E+00 0.198E+02
   -.114E+02 -.525E+01 0.154E+03   0.165E+02 0.600E+01 -.178E+03   -.418E+01 -.607E+00 0.197E+02
   -.915E+01 -.979E+01 0.155E+03   0.136E+02 0.104E+02 -.179E+03   -.364E+01 -.523E+00 0.201E+02
   -.269E+02 -.204E+02 0.159E+03   0.318E+02 0.211E+02 -.184E+03   -.394E+01 -.570E+00 0.201E+02
   -.898E+01 -.965E+01 0.150E+03   0.135E+02 0.105E+02 -.175E+03   -.368E+01 -.650E+00 0.198E+02
   -.101E+02 -.879E+01 0.153E+03   0.150E+02 0.961E+01 -.178E+03   -.397E+01 -.655E+00 0.196E+02
   -.112E+02 -.104E+02 0.153E+03   0.163E+02 0.110E+02 -.177E+03   -.410E+01 -.515E+00 0.198E+02
   -.111E+03 0.431E+02 -.395E+01   0.131E+03 -.495E+02 0.734E+01   -.163E+02 0.527E+01 -.274E+01
   -.112E+03 0.423E+02 -.736E+01   0.132E+03 -.486E+02 0.108E+02   -.162E+02 0.515E+01 -.278E+01
   -.658E+02 0.126E+03 0.478E+02   0.866E+02 -.131E+03 -.443E+02   -.170E+02 0.442E+01 -.286E+01
   -.114E+03 0.468E+02 -.440E+01   0.134E+03 -.535E+02 0.787E+01   -.162E+02 0.548E+01 -.280E+01
   -.113E+03 0.437E+02 -.206E+01   0.134E+03 -.500E+02 0.521E+01   -.163E+02 0.516E+01 -.255E+01
   -.112E+03 0.451E+02 -.687E+01   0.132E+03 -.516E+02 0.103E+02   -.163E+02 0.531E+01 -.277E+01
   -.114E+03 0.483E+02 -.217E+01   0.134E+03 -.549E+02 0.556E+01   -.166E+02 0.545E+01 -.274E+01
   -.110E+03 0.450E+02 -.455E+01   0.130E+03 -.515E+02 0.790E+01   -.163E+02 0.533E+01 -.271E+01
   0.120E+03 -.500E+02 0.164E+02   -.141E+03 0.559E+02 -.189E+02   0.166E+02 -.487E+01 0.198E+01
   0.114E+03 -.384E+02 0.252E+01   -.134E+03 0.446E+02 -.561E+01   0.164E+02 -.506E+01 0.250E+01
   0.112E+03 -.436E+02 0.363E+01   -.132E+03 0.500E+02 -.688E+01   0.163E+02 -.525E+01 0.262E+01
   0.111E+03 -.466E+02 0.370E+01   -.131E+03 0.530E+02 -.702E+01   0.163E+02 -.525E+01 0.268E+01
   0.111E+03 -.465E+02 0.691E+01   -.131E+03 0.529E+02 -.103E+02   0.163E+02 -.523E+01 0.275E+01
   0.109E+03 -.417E+02 0.474E+00   -.129E+03 0.484E+02 -.433E+01   0.160E+02 -.546E+01 0.312E+01
   0.113E+03 -.438E+02 0.340E+01   -.133E+03 0.501E+02 -.660E+01   0.163E+02 -.516E+01 0.259E+01
   0.112E+03 -.495E+02 0.388E+01   -.132E+03 0.559E+02 -.747E+01   0.162E+02 -.527E+01 0.291E+01
   -.719E+02 -.581E+02 0.778E+02   0.858E+02 0.647E+02 -.914E+02   -.113E+02 -.537E+01 0.110E+02
   -.753E+02 -.496E+02 0.743E+02   0.889E+02 0.559E+02 -.878E+02   -.111E+02 -.516E+01 0.110E+02
   -.756E+02 -.355E+02 0.772E+02   0.895E+02 0.424E+02 -.907E+02   -.113E+02 -.559E+01 0.110E+02
   -.787E+02 -.457E+02 0.841E+02   0.927E+02 0.516E+02 -.980E+02   -.113E+02 -.479E+01 0.113E+02
   -.779E+02 -.552E+02 0.764E+02   0.912E+02 0.619E+02 -.896E+02   -.108E+02 -.540E+01 0.107E+02
   -.757E+02 -.467E+02 0.763E+02   0.893E+02 0.531E+02 -.900E+02   -.111E+02 -.517E+01 0.111E+02
   -.735E+02 -.458E+02 0.763E+02   0.870E+02 0.524E+02 -.895E+02   -.110E+02 -.539E+01 0.107E+02
   -.745E+02 -.493E+02 0.786E+02   0.882E+02 0.561E+02 -.921E+02   -.111E+02 -.547E+01 0.109E+02
   0.781E+02 0.456E+02 -.769E+02   -.919E+02 -.519E+02 0.904E+02   0.112E+02 0.511E+01 -.110E+02
   0.854E+02 0.469E+02 -.746E+02   -.980E+02 -.538E+02 0.864E+02   0.102E+02 0.556E+01 -.955E+01
   0.745E+02 0.516E+02 -.773E+02   -.882E+02 -.579E+02 0.908E+02   0.111E+02 0.518E+01 -.110E+02
   0.747E+02 0.515E+02 -.767E+02   -.884E+02 -.584E+02 0.903E+02   0.111E+02 0.560E+01 -.110E+02
   0.750E+02 0.467E+02 -.780E+02   -.886E+02 -.531E+02 0.915E+02   0.111E+02 0.524E+01 -.109E+02
   0.603E+02 0.470E+02 -.814E+02   -.745E+02 -.535E+02 0.945E+02   0.115E+02 0.530E+01 -.107E+02
   0.763E+02 0.500E+02 -.778E+02   -.900E+02 -.564E+02 0.912E+02   0.111E+02 0.522E+01 -.109E+02
   0.766E+02 0.484E+02 -.775E+02   -.904E+02 -.551E+02 0.911E+02   0.111E+02 0.541E+01 -.110E+02
   -.295E+02 -.308E+02 -.134E+02   0.295E+02 0.294E+02 0.127E+02   0.159E+00 0.137E+01 0.875E+00
 -----------------------------------------------------------------------------------------------
   0.175E+01 -.238E+01 0.304E+01   0.451E-12 -.259E-12 0.114E-11   -.144E+01 0.217E+01 -.252E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60338      2.63975      4.98872         0.002136      0.000930     -0.001331
      1.59324     -1.05164     11.89607         0.000579     -0.001372      0.000816
      1.79998     10.14680      5.01580        -0.000403     -0.002441      0.002233
     -0.18781      6.46922     11.88420         0.002289      0.000295     -0.001702
     10.91307      2.61433      5.00927         0.000540      0.001481      0.000067
      8.92547     -1.03908     11.88170        -0.000485      0.001016     -0.000751
      9.10202     10.12008      5.01742        -0.000575      0.003619     -0.000933
      7.11915      6.48192     11.86601         0.001063      0.002637     -0.000400
     -0.05224      1.26612      1.86236        -0.000281     -0.001726      0.001640
     -2.02213     -2.40539      8.75785         0.000180     -0.000150      0.000822
     -1.86200      8.76517      1.86411         0.000074     -0.001799      0.001053
     -3.82599      5.12320      8.74950         0.000154     -0.002293      0.001595
      7.28014      1.24680      1.88890         0.000065     -0.000599     -0.000119
      5.31446     -2.36662      8.72332         0.001050     -0.000418      0.000377
      5.48277      8.77767      1.86631         0.000186      0.000448      0.000660
      3.48542      5.12006      8.75472        -0.000397     -0.000731      0.000054
      1.85973     -5.26986     12.34222        -0.003809      0.001498      0.005088
      2.04248      5.94984      5.45260         0.000407     -0.002366      0.000439
      0.05915      2.29410     12.32544        -0.003645      0.002312     -0.001322
     11.18663     -1.58348      5.45396        -0.002148     -0.001802      0.001320
      9.17852     -5.23882     12.33085        -0.000523      0.000664      0.001027
      9.36995      5.94426      5.45240        -0.000440      0.000098     -0.000632
      7.37904      2.27746     12.33350        -0.004722     -0.001291      0.000652
     -0.30344      5.45389      1.42192         0.002493      0.000873      0.000214
     -2.27694      1.81466      8.31028         0.000533     -0.001924      0.001913
     -2.12238     12.95938      1.40588         0.004126     -0.001216      0.003382
     -4.10287      9.29588      8.31050        -0.001774      0.005009      0.004577
      7.01736      5.44715      1.43370         0.002113      0.001224     -0.000091
      5.04303      1.78696      8.31063         0.006905      0.001440      0.003861
      5.22687     12.95938      1.42144         0.001468     -0.000726     -0.002111
      3.22486      9.34138      8.30401        -0.005398      0.002415      0.001665
      3.82983      5.38878      1.16237        -0.000368      0.002605      0.006720
      1.84956      1.73510      8.04889        -0.000074     -0.001053     -0.005785
      2.03412     12.89040      1.13957         0.000601      0.001723     -0.000176
      0.02833      9.28588      8.04523        -0.003076     -0.003552     -0.004041
     11.15670      5.38593      1.16722        -0.001778     -0.002585      0.000466
      9.19555      1.74229      8.06909        -0.003647      0.002937     -0.000483
      9.34953     12.91000      1.15394        -0.000232     -0.002203      0.001792
      7.36330      9.23908      8.06187         0.000064      0.002392     -0.000481
     -0.29187     -1.50460      5.70897         0.000515      0.001698      0.006166
     -2.28173     -5.16841     12.57135        -0.002723     -0.003601      0.000084
     -2.09136      6.01408      5.70974         0.001723     -0.002727      0.000289
     -4.08564      2.33586     12.58431         0.001415      0.002988     -0.004717
      7.11043     -1.50643      5.73024         0.001498     -0.002057     -0.004090
      5.04465     -5.17851     12.59702         0.001057      0.000942      0.003350
      5.22894      6.00020      5.71865         0.000131      0.000158     -0.001016
      3.24583      2.34989     12.58470         0.005283     -0.001058     -0.000517
      3.77005      2.41118      1.04504        -0.000368      0.001242      0.002552
      1.76845     -1.27354      8.00904        -0.000419      0.001175      0.000562
      1.97416      9.92125      1.05453         0.001186      0.003259     -0.000499
     -0.00688      6.29403      7.93951        -0.000268     -0.001500     -0.001767
     11.10543      2.40204      1.06635         0.001297      0.002125      0.002082
      9.18606     -1.24089      7.96618        -0.001853      0.003431      0.002343
      9.29992      9.92450      1.05961        -0.002505      0.003408      0.002438
      7.31852      6.26094      7.94493        -0.000485      0.000969      0.002430
     -0.23371      1.47921      5.81903        -0.004177     -0.002028      0.000973
     -2.22438     -2.18695     12.68687        -0.000073      0.001369      0.000730
     -2.05292      8.99726      5.81587         0.001206     -0.002170     -0.007615
     -4.02972      5.31233     12.68177         0.003535      0.001157     -0.000494
      7.10359      1.46739      5.83336         0.000547      0.002709     -0.000613
      5.09556     -2.19449     12.70074        -0.000214      0.002075     -0.000311
      5.27559      8.98662      5.82322        -0.000580      0.001095      0.000176
      3.29573      5.33203     12.68117         0.001928     -0.000522      0.001589
      3.64045     -0.21113      2.67324         0.005708     -0.002653      0.002504
      1.61281     -3.87153      9.63994        -0.003868     -0.001181      0.001271
      1.83862      7.31396      2.72315         0.000337     -0.003305      0.003365
     -0.13222      3.67683      9.60294         0.000706      0.000093     -0.002571
     10.96235     -0.20985      2.72536         0.000534      0.001661     -0.001102
      8.99052     -3.85778      9.61599        -0.000856      0.000825     -0.001414
      9.16275      7.31252      2.72671        -0.003292     -0.000543      0.000247
      7.18231      3.64990      9.61611        -0.003981     -0.001793     -0.001446
     -0.09918      4.08984      4.15021         0.000043     -0.000415     -0.000915
     -2.08278      0.42613     11.02606        -0.004333     -0.000130     -0.002092
     -1.96613     11.59524      4.11949         0.001175      0.005714     -0.007023
     -3.89038      7.92610     11.02781        -0.002443     -0.004255      0.000629
      7.22572      4.07963      4.15974         0.000061     -0.000566     -0.001862
      5.23687      0.41621     11.03580         0.000134     -0.001385      0.000193
      5.46242     11.59061      4.14818         0.003237      0.001715     -0.000909
      3.43410      7.94527     11.02263         0.003236      0.000236      0.001598
     -1.80721     -1.94261      5.85736         0.001710     -0.002038     -0.003648
     -3.80240     -5.61222     12.70411        -0.000485      0.000800     -0.000226
     -3.61370      5.57452      5.83974        -0.001628     -0.000597      0.002114
     -5.60678      1.89441     12.71918         0.001566      0.004478      0.000744
      5.60550     -1.96581      5.91705        -0.003327     -0.001802      0.003853
      3.52677     -5.63346     12.73192         0.002283     -0.004126     -0.001734
      3.70552      5.56270      5.84547         0.002011     -0.000365     -0.001596
      1.72262      1.91569     12.71747        -0.000721     -0.000363     -0.001257
      5.35306      5.82632      1.03881        -0.001278      0.000638      0.000487
      3.37664      2.15559      7.91979        -0.002747     -0.000250     -0.002025
      3.55953     13.31981      1.02464        -0.007639      0.000129      0.002619
      1.55425      9.71983      7.92616         0.000349      0.001934      0.005335
     12.67924      5.82610      1.03608        -0.001055      0.000947      0.000110
     10.71016      2.20439      7.92732        -0.000098     -0.000136      0.000600
     10.87008     13.35263      1.01253         0.000828     -0.000458      0.001711
      8.88540      9.67027      7.91752         0.001481      0.002765     -0.001480
      3.87790      1.35056      2.25786         0.000753      0.006879      0.002585
      1.79379     -2.28807      9.26539         0.001869     -0.003829     -0.000758
      2.10203      8.86844      2.27731         0.000575      0.003656     -0.000124
      0.12482      5.23668      9.16194         0.000388     -0.005469      0.001757
     11.22198      1.35030      2.29288        -0.002378      0.001628     -0.000932
      9.29100     -2.30404      9.18332        -0.000389     -0.000232      0.003096
      9.41705      8.87055      2.28396         0.000965      0.002693     -0.000434
      7.44854      5.20284      9.16365        -0.004021      0.004275     -0.000525
     -0.36028      2.53391      4.59715         0.000971     -0.001221     -0.001241
     -2.33827     -1.13298     11.46294        -0.001458     -0.003642     -0.001576
     -2.20306     10.04352      4.58637        -0.001852     -0.003360      0.004123
     -4.16527      6.37169     11.46595         0.002621     -0.002682      0.000523
      6.97442      2.52497      4.61329        -0.002167      0.000033     -0.000035
      4.97237     -1.13912     11.47913        -0.001500      0.001855     -0.002139
      5.17954     10.03820      4.59471        -0.001313     -0.000371     -0.001385
      3.17213      6.38396     11.45436         0.000312     -0.000668     -0.002986
      5.02600      2.31674      0.09398         0.000924     -0.001322     -0.001765
      3.08971     -1.44244      7.15500         0.002056     -0.003787      0.000384
      3.22132      9.85402      0.08532        -0.000585      0.001883     -0.000303
      1.23977      6.21847      6.96978        -0.000018      0.000560     -0.003245
     12.35459      2.31557      0.09977        -0.001548      0.001876      0.000418
     10.42703     -1.32361      6.99296         0.001032      0.002607      0.000790
     10.54944      9.83864      0.09582         0.004844      0.000756     -0.001991
      8.56245      6.19505      6.97114        -0.003140      0.000626      0.001841
     -1.47816      1.55584      6.78985         0.004930      0.000282     -0.005690
     -3.46983     -2.10510     13.65845         0.000088     -0.000293      0.002607
     -3.29549      9.06246      6.79026        -0.002222     -0.001960     -0.002125
     -5.26864      5.39377     13.65953         0.002508     -0.000962      0.003713
      5.84892      1.52841      6.79321         0.000715      0.002753     -0.003378
      3.85300     -2.11361     13.67450        -0.002325     -0.002071     -0.002087
      4.01594      9.07725      6.77603        -0.000808     -0.002300      0.003989
      2.05064      5.40897     13.65233        -0.005200     -0.003469     -0.000495
      4.84918     -1.08346      2.04298         0.001739     -0.001252      0.004645
      2.83714     -4.71145      8.97592        -0.002518      0.006361      0.003823
      3.04776      6.42762      2.09848        -0.000175     -0.001408      0.001616
      1.07927      2.79131      8.97840         0.002086      0.000410     -0.002088
     12.17514     -1.08726      2.09559         0.003841      0.000221      0.000628
     10.19758     -4.76050      9.01135         0.000728      0.000118      0.001877
     10.37496      6.42907      2.10163         0.002892      0.000830     -0.000902
      8.40193      2.76204      9.01584         0.004042      0.000107     -0.002582
     -1.31056      4.97776      4.76830        -0.001557     -0.000001     -0.002708
     -3.30381      1.29541     11.65056         0.000840     -0.000857      0.001060
      0.44128     -2.54373      4.73606        -0.002292     -0.006297     -0.001849
     -5.09684      8.82460     11.64253         0.002075     -0.002186     -0.004270
      6.01011      4.96101      4.78057         0.000969     -0.000551      0.001126
      4.02480      1.30483     11.65230         0.000893     -0.000656      0.002642
      4.27474     12.49924      4.77332         0.000455      0.004725     -0.000431
      2.22510      8.82326     11.65656        -0.000042     -0.000762      0.000189
      3.79265     -0.23182      4.26354         0.001728      0.002622     -0.008403
      1.73067     -3.95033     11.22433        -0.001251      0.001892     -0.004468
      1.93450      7.26551      4.31489         0.001132      0.000961     -0.002886
     -0.03983      3.61850     11.19445         0.002332     -0.000839      0.000149
     11.05480     -0.26876      4.31692         0.000462     -0.000101      0.001161
      9.05902     -3.91183     11.20863         0.000540     -0.000218     -0.002367
      9.25834      7.26346      4.31867         0.001629     -0.000169      0.000171
      7.26040      3.60391     11.20866         0.001181     -0.002987     -0.002887
     -0.18839      4.13550      2.55780        -0.001326      0.000404      0.000334
     -2.16790      0.48815      9.43493        -0.000364     -0.002997      0.000438
     -2.04678     11.62857      2.52911         0.001654      0.001006     -0.000614
     -3.97907      7.97099      9.43552         0.000876      0.000309      0.001202
      7.12544      4.12708      2.56816         0.002532     -0.000625      0.000374
      5.15309      0.46977      9.44450         0.003244     -0.001756      0.000657
      5.36286     11.64064      2.55588        -0.000970      0.005444      0.000410
      3.33959      8.01565      9.43214         0.000682     -0.001140     -0.002096
      3.67815      3.87823      1.72363         0.002179      0.000259      0.001694
      1.67669      0.22701      8.61231        -0.000209      0.002357      0.005428
      1.87116     11.39167      1.72814        -0.000642     -0.000374     -0.001622
     -0.11903      7.76963      8.60089         0.003711     -0.002754     -0.003901
     11.01101      3.87573      1.73341         0.000800     -0.002643     -0.000910
      9.08584      0.22996      8.63610        -0.005401      0.005952      0.003617
      9.20307     11.40041      1.71999         0.001031      0.000272     -0.001427
      7.21399      7.72804      8.62385        -0.001357     -0.000883     -0.001702
     -0.13405      0.00646      5.15138        -0.003920     -0.002136      0.001078
     -2.13382     -3.65685     12.01086        -0.001721      0.003570     -0.001272
     -1.94110      7.52546      5.14855        -0.000701      0.000289      0.000055
     -3.94316      3.84216     12.00950         0.000648      0.000795      0.004158
      7.23129      0.00265      5.15610         0.001435     -0.001764      0.000691
      5.18531     -3.66786     12.03433        -0.001848     -0.002723     -0.000657
      5.37596      7.51201      5.16022        -0.002476      0.000135      0.000991
      3.39891      3.85850     12.01604        -0.002679      0.001482     -0.002525
      1.30817      4.55076      4.72742        -0.002477     -0.001486     -0.000964
     -0.67938      0.89586     11.60459         0.001860     -0.001493     -0.000235
     -0.56168     12.07234      4.69325        -0.007284     -0.008046     -0.002465
     -2.48064      8.37143     11.61297        -0.002661     -0.005215     -0.003457
      8.63484      4.54653      4.72646         0.002011      0.000812     -0.002421
      6.64399      0.87713     11.61283         0.003476      0.004341      0.002931
      6.87374     12.04074      4.72640        -0.003566      0.003403      0.000232
      4.84257      8.40085     11.60129        -0.000950     -0.000332     -0.000618
      2.22379     -0.68730      2.13970        -0.004820     -0.001051     -0.001739
      0.21375     -4.34816      9.05928        -0.003230     -0.002243      0.001622
      0.42979      6.85248      2.15001        -0.000815     -0.002411     -0.003709
     -1.54046      3.21366      9.03146         0.002158      0.001796      0.002234
      9.55568     -0.67333      2.14716        -0.001056      0.003579     -0.000771
      7.58470     -4.30248      9.02113        -0.002079     -0.003115     -0.002086
      7.75353      6.84615      2.15843         0.001421     -0.000192      0.000732
      5.77850      3.18777      9.03150         0.000940     -0.000447      0.004102
      1.16912      1.77111      6.57566         0.005082     -0.003531     -0.003557
     -0.82399     -1.89150     13.44881        -0.002589      0.001493     -0.001564
     -0.65332      9.31359      6.56971         0.000337      0.000728      0.003725
     -2.61758      5.59781     13.42511        -0.003662     -0.000382      0.001684
      8.49622      1.77104      6.60481         0.005528      0.002217      0.002501
      6.49831     -1.89671     13.45647         0.000552      0.003016      0.001168
      6.66755      9.27694      6.59737        -0.005226     -0.001637      0.001194
      4.69156      5.63671     13.44329         0.000946     -0.001210      0.000371
      2.37190      2.11700      0.28397        -0.000401     -0.000120      0.001001
      0.41660     -1.55684      7.16605         0.002715     -0.003310     -0.000353
      0.57454      9.62116      0.29524        -0.000082      0.002720     -0.002963
     -1.40391      5.98205      7.17940         0.003249      0.000373     -0.002029
      9.70627      2.10281      0.30672         0.000175     -0.000832     -0.002449
      7.80202     -1.52911      7.19308        -0.000780      0.000547     -0.003494
      7.90084      9.62782      0.29749         0.002646     -0.003054      0.000610
      5.91632      5.96424      7.18807         0.005622      0.001888      0.000853
      3.84808     -1.55934      5.49124         0.002865      0.000951      0.007376
 -----------------------------------------------------------------------------------
    total drift:                                0.016768      0.087206      0.074988


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84878135 eV

  energy  without entropy=    -2156.84878135  energy(sigma->0) =    -2156.84878135

 d Force = 0.9527231E-04[ 0.350E-04, 0.155E-03]  d Energy = 0.9926344E-04-0.399E-05
 d Force = 0.8960089E+00[ 0.896E+00, 0.896E+00]  d Ewald  = 0.8960080E+00 0.910E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.5815: real time      1.5871


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000099  1 .order   -0.000095   -0.000155   -0.000035
  (g-gl).g = 0.275E-03      g.g   = 0.308E-03  gl.gl    = 0.276E-03
 g(Force)  = 0.308E-03   g(Stress)= 0.000E+00 ortho     = 0.140E-04
 gamma     =   0.99525
 trial     =   0.48322
 opt step  =   0.62381  (harmonic =   0.62381) maximal distance =0.00107978
 next E    = -2156.848782   (d E  =  -0.00010)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0200: real time      0.0754
    FEWALD:  cpu time      0.0106: real time      0.0106
    ORTHCH:  cpu time      0.6744: real time      0.6777
    POTLOK:  cpu time      1.5794: real time      1.5850
    EDDIAG:  cpu time     81.4274: real time     81.8217
    CHARGE:  cpu time      0.2204: real time      0.2214
 writing wavefunctions
     LOOP+:  cpu time   1913.7162: real time   1930.6971


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      1.0327: real time      1.0518
    SETDIJ:  cpu time      1.5182: real time      1.5250
    TRIAL :  cpu time     83.6168: real time     84.0704
    CORREC:  cpu time     83.4400: real time     83.8660
    CHARGE:  cpu time      0.2231: real time      0.2242
    --------------------------------------------
      LOOP:  cpu time    169.8452: real time    170.7526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6978330E-03  (-0.5860643E-03)
 number of electron    1125.0000004 magnetization       3.0000002
 augmentation part      144.4794253 magnetization       2.2102670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.99524965
  -Hartree energ DENC   =    -27404.41378179
  -exchange      EXHF   =      4799.26577584
  -V(xc)+E(xc)   XCENC  =      1949.75291617
  PAW double counting   =    317091.66029122  -316261.10974790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.39217683
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84808278 eV

  energy without entropy =    -2156.84808278  energy(sigma->0) =    -2156.84808278
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0558: real time      0.0562
    SETDIJ:  cpu time      1.5239: real time      1.5297
    TRIAL :  cpu time     83.4904: real time     83.9210
    CORREC:  cpu time     83.5450: real time     83.9801
    CHARGE:  cpu time      0.2227: real time      0.2240
    --------------------------------------------
      LOOP:  cpu time    168.8389: real time    169.7307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5860627E-03  (-0.9707754E-04)
 number of electron    1125.0000004 magnetization       3.0000002
 augmentation part      144.4797316 magnetization       2.2102813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.99524965
  -Hartree energ DENC   =    -27404.19418499
  -exchange      EXHF   =      4799.26207078
  -V(xc)+E(xc)   XCENC  =      1949.75091675
  PAW double counting   =    317088.88348742  -316258.33190721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.60769210
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84866885 eV

  energy without entropy =    -2156.84866885  energy(sigma->0) =    -2156.84866885
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0555: real time      0.0558
    SETDIJ:  cpu time      1.5249: real time      1.5311
    TRIAL :  cpu time     84.5329: real time     85.6584
    CORREC:  cpu time     83.6180: real time     84.0485
    CHARGE:  cpu time      0.2244: real time      0.2256
    --------------------------------------------
      LOOP:  cpu time    169.9568: real time    171.5334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9707745E-04  (-0.1767092E-04)
 number of electron    1125.0000004 magnetization       3.0000002
 augmentation part      144.4796656 magnetization       2.2102707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.99524965
  -Hartree energ DENC   =    -27404.27009297
  -exchange      EXHF   =      4799.26592075
  -V(xc)+E(xc)   XCENC  =      1949.75309820
  PAW double counting   =    317086.97063008  -316256.42153735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.53542515
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84876592 eV

  energy without entropy =    -2156.84876592  energy(sigma->0) =    -2156.84876592
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0557: real time      0.0561
    SETDIJ:  cpu time      1.5187: real time      1.5246
    TRIAL :  cpu time     83.6178: real time     84.0592
    CORREC:  cpu time     83.5413: real time     83.9544
    CHARGE:  cpu time      0.2220: real time      0.2230
    --------------------------------------------
      LOOP:  cpu time    168.9655: real time    169.8298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1767105E-04  (-0.3810341E-05)
 number of electron    1125.0000004 magnetization       3.0000002
 augmentation part      144.4796302 magnetization       2.2102760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.99524965
  -Hartree energ DENC   =    -27404.28295262
  -exchange      EXHF   =      4799.26518140
  -V(xc)+E(xc)   XCENC  =      1949.75278300
  PAW double counting   =    317086.22357634  -316255.67414502
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.52186720
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84878360 eV

  energy without entropy =    -2156.84878360  energy(sigma->0) =    -2156.84878360
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0563: real time      0.0566
    SETDIJ:  cpu time      1.5222: real time      1.5286
    TRIAL :  cpu time     83.5860: real time     84.0004
    CORREC:  cpu time     89.2447: real time     89.7302
    CHARGE:  cpu time      0.2245: real time      0.2256
    --------------------------------------------
      LOOP:  cpu time    174.6456: real time    175.5562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3810155E-05  (-0.1065561E-05)
 number of electron    1125.0000004 magnetization       3.0000002
 augmentation part      144.4796361 magnetization       2.2102771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.99524965
  -Hartree energ DENC   =    -27404.27548175
  -exchange      EXHF   =      4799.26432687
  -V(xc)+E(xc)   XCENC  =      1949.75238003
  PAW double counting   =    317086.19128136  -316255.64209113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.52784330
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84878741 eV

  energy without entropy =    -2156.84878741  energy(sigma->0) =    -2156.84878741
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0546: real time      0.0549
    SETDIJ:  cpu time      1.5199: real time      1.5257
    TRIAL :  cpu time     83.3804: real time     83.8191
    CORREC:  cpu time     83.8803: real time     84.2948
    CHARGE:  cpu time      0.2247: real time      0.2258
    --------------------------------------------
      LOOP:  cpu time    169.0675: real time    169.9311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1065240E-05  (-0.3608086E-06)
 number of electron    1125.0000004 magnetization       3.0000002
 augmentation part      144.4796513 magnetization       2.2102775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.99524965
  -Hartree energ DENC   =    -27404.27354761
  -exchange      EXHF   =      4799.26434590
  -V(xc)+E(xc)   XCENC  =      1949.75239670
  PAW double counting   =    317086.39186714  -316255.84269057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.52980054
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84878847 eV

  energy without entropy =    -2156.84878847  energy(sigma->0) =    -2156.84878847
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0559
    SETDIJ:  cpu time      1.5202: real time      1.5261
    TRIAL :  cpu time     83.4067: real time     83.8153
    CORREC:  cpu time     92.3696: real time     92.8537
    EDDIAG:  cpu time     86.5450: real time     86.9826
    CHARGE:  cpu time      0.2644: real time      0.2655
    --------------------------------------------
      LOOP:  cpu time    264.1728: real time    265.5125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3606256E-06  (-0.2063669E-06)
 number of electron    1125.0000004 magnetization       3.0000002
 augmentation part      144.4796611 magnetization       2.2102791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42066.99524965
  -Hartree energ DENC   =    -27404.27607856
  -exchange      EXHF   =      4799.26472897
  -V(xc)+E(xc)   XCENC  =      1949.75253660
  PAW double counting   =    317086.48062074  -316255.93143642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.52769357
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84878883 eV

  energy without entropy =    -2156.84878883  energy(sigma->0) =    -2156.84878883
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9288


 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  -6.4507       2  -6.3484       3  -6.4346       4  -6.3649       5  -6.4146
       6  -6.3724       7  -6.3754       8  -6.3863       9  -6.4152      10  -6.3632
      11  -6.3879      12  -6.3639      13  -6.4138      14  -6.1814      15  -6.3964
      16  -6.4147      17 -69.3434      18 -69.4022      19 -69.3966      20 -69.3619
      21 -69.3959      22 -69.4026      23 -69.3827      24 -69.4138      25 -69.3853
      26 -69.4095      27 -69.3716      28 -69.3995      29 -69.3839      30 -69.4173
      31 -69.4251      32 -84.0312      33 -84.0463      34 -84.0274      35 -84.0451
      36 -84.0304      37 -84.0171      38 -84.0200      39 -84.0069      40 -84.0124
      41 -84.0292      42 -84.0242      43 -84.0158      44 -83.8762      45 -84.0187
      46 -84.0343      47 -84.0167      48 -83.9905      49 -83.9704      50 -84.0174
      51 -84.0290      52 -84.0240      53 -83.9573      54 -84.0094      55 -84.0231
      56 -84.0259      57 -84.0281      58 -84.0365      59 -84.0112      60 -84.0055
      61 -83.9992      62 -84.0256      63 -84.0164      64 -83.6900      65 -83.6336
      66 -83.6811      67 -83.6954      68 -83.6854      69 -83.6769      70 -83.6872
      71 -83.6722      72 -83.6872      73 -83.6662      74 -83.7053      75 -83.6876
      76 -83.6873      77 -83.6591      78 -83.6788      79 -83.6797      80 -64.7130
      81 -64.7591      82 -64.7560      83 -64.7544      84 -64.6453      85 -64.7621
      86 -64.7696      87 -64.7485      88 -64.7636      89 -64.7612      90 -64.7671
      91 -64.7489      92 -64.7614      93 -64.7527      94 -64.7598      95 -64.7421
      96 -65.5757      97 -65.5361      98 -65.5701      99 -65.5803     100 -65.5695
     101 -65.5668     102 -65.5659     103 -65.5712     104 -65.5767     105 -65.5617
     106 -65.6200     107 -65.5655     108 -65.5710     109 -65.5437     110 -65.5758
     111 -65.5775     112 -64.6390     113 -64.7016     114 -64.6450     115 -64.6422
     116 -64.6558     117 -64.6240     118 -64.6329     119 -64.6533     120 -64.6510
     121 -64.6540     122 -64.6538     123 -64.6528     124 -64.6372     125 -64.6268
     126 -64.6540     127 -64.6429     128 -65.4809     129 -65.4374     130 -65.4513
     131 -65.4611     132 -65.4446     133 -65.4351     134 -65.4522     135 -65.4367
     136 -65.4456     137 -65.4393     138 -65.4800     139 -65.4555     140 -65.4598
     141 -65.4342     142 -65.4207     143 -65.4400     144 -64.7041     145 -64.3773
     146 -64.4247     147 -64.4286     148 -64.4294     149 -64.4094     150 -64.4235
     151 -64.4133     152 -64.4269     153 -64.4088     154 -64.4651     155 -64.4233
     156 -64.4257     157 -64.3971     158 -64.4368     159 -64.4196     160 -65.4551
     161 -65.4699     162 -65.4443     163 -65.4321     164 -65.4401     165 -65.4348
     166 -65.4288     167 -65.4385     168 -65.4641     169 -65.4407     170 -65.4395
     171 -65.4292     172 -65.4074     173 -65.4185     174 -65.4464     175 -65.4370
     176 -64.3985     177 -64.3861     178 -64.6898     179 -64.4045     180 -64.3993
     181 -64.3796     182 -64.4034     183 -64.3928     184 -64.4575     185 -64.3724
     186 -64.3958     187 -64.3927     188 -64.3998     189 -64.3883     190 -64.3930
     191 -64.3859     192 -65.5363     193 -65.5351     194 -65.5225     195 -65.5255
     196 -65.5245     197 -65.5116     198 -65.5259     199 -65.5172     200 -65.5320
     201 -65.5680     202 -65.5274     203 -65.5174     204 -65.5226     205 -65.4518
     206 -65.5162     207 -65.5320     208 -41.6540



 E-fermi :  -0.8669     XC(G=0):  -6.7119     alpha+bet : -9.1957

 Fermi energy:        -1.5397312564

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7905      1.00000
      2     -23.7649      1.00000
      3     -23.7540      1.00000
      4     -23.7505      1.00000
      5     -23.6387      1.00000
      6     -23.6283      1.00000
      7     -23.6145      1.00000
      8     -23.6128      1.00000
      9     -23.3740      1.00000
     10     -23.3437      1.00000
     11     -23.3369      1.00000
     12     -23.3182      1.00000
     13     -23.3052      1.00000
     14     -23.2866      1.00000
     15     -23.2719      1.00000
     16     -23.2534      1.00000
     17     -23.0714      1.00000
     18     -23.0463      1.00000
     19     -23.0333      1.00000
     20     -23.0210      1.00000
     21     -23.0188      1.00000
     22     -23.0128      1.00000
     23     -23.0001      1.00000
     24     -22.9961      1.00000
     25     -22.9923      1.00000
     26     -22.9804      1.00000
     27     -22.9615      1.00000
     28     -22.9585      1.00000
     29     -22.6275      1.00000
     30     -22.5928      1.00000
     31     -22.5767      1.00000
     32     -22.5551      1.00000
     33     -22.4579      1.00000
     34     -22.3884      1.00000
     35     -22.3725      1.00000
     36     -22.3580      1.00000
     37     -22.3514      1.00000
     38     -22.3305      1.00000
     39     -22.3170      1.00000
     40     -22.3111      1.00000
     41     -22.2996      1.00000
     42     -22.2989      1.00000
     43     -22.2793      1.00000
     44     -22.2688      1.00000
     45     -21.8534      1.00000
     46     -21.8510      1.00000
     47     -21.8316      1.00000
     48     -21.8283      1.00000
     49     -21.8253      1.00000
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    640       9.5766      0.00000
    641       9.5999      0.00000
    642       9.6046      0.00000
    643       9.6249      0.00000
    644       9.6398      0.00000
    645       9.6664      0.00000
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    662      10.0716      0.00000
    663      10.0850      0.00000
    664      10.1071      0.00000
    665      10.1234      0.00000
    666      10.1417      0.00000
    667      10.1589      0.00000
    668      10.1829      0.00000
    669      10.1896      0.00000
    670      10.2171      0.00000
    671      10.2219      0.00000
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    699      10.8537      0.00000
    700      10.8786      0.00000
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    705      10.9567      0.00000
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    708      11.0013      0.00000
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    731      11.4752      0.00000
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    765      11.9455      0.00000
    766      11.9741      0.00000
    767      11.9946      0.00000
    768      12.0053      0.00000
 Fermi energy:        -0.8669124115

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7897      1.00000
      2     -23.7639      1.00000
      3     -23.7526      1.00000
      4     -23.7502      1.00000
      5     -23.6386      1.00000
      6     -23.6269      1.00000
      7     -23.6140      1.00000
      8     -23.6114      1.00000
      9     -23.3725      1.00000
     10     -23.3427      1.00000
     11     -23.3356      1.00000
     12     -23.3176      1.00000
     13     -23.3037      1.00000
     14     -23.2852      1.00000
     15     -23.2708      1.00000
     16     -23.2525      1.00000
     17     -23.0695      1.00000
     18     -23.0457      1.00000
     19     -23.0311      1.00000
     20     -23.0207      1.00000
     21     -23.0182      1.00000
     22     -23.0126      1.00000
     23     -22.9991      1.00000
     24     -22.9951      1.00000
     25     -22.9919      1.00000
     26     -22.9783      1.00000
     27     -22.9608      1.00000
     28     -22.9560      1.00000
     29     -22.6254      1.00000
     30     -22.5918      1.00000
     31     -22.5745      1.00000
     32     -22.5545      1.00000
     33     -22.4564      1.00000
     34     -22.3874      1.00000
     35     -22.3709      1.00000
     36     -22.3576      1.00000
     37     -22.3496      1.00000
     38     -22.3294      1.00000
     39     -22.3157      1.00000
     40     -22.3096      1.00000
     41     -22.2989      1.00000
     42     -22.2978      1.00000
     43     -22.2779      1.00000
     44     -22.2675      1.00000
     45     -21.8536      1.00000
     46     -21.8505      1.00000
     47     -21.8327      1.00000
     48     -21.8282      1.00000
     49     -21.8254      1.00000
     50     -21.8240      1.00000
     51     -21.8224      1.00000
     52     -21.8189      1.00000
     53     -21.8155      1.00000
     54     -21.8128      1.00000
     55     -21.8113      1.00000
     56     -21.8103      1.00000
     57     -21.8024      1.00000
     58     -21.8014      1.00000
     59     -21.7993      1.00000
     60     -21.7972      1.00000
     61     -21.7955      1.00000
     62     -21.7922      1.00000
     63     -21.7824      1.00000
     64     -21.7796      1.00000
     65     -21.7370      1.00000
     66     -21.5462      1.00000
     67     -21.5051      1.00000
     68     -21.4892      1.00000
     69     -21.4854      1.00000
     70     -21.4672      1.00000
     71     -21.4142      1.00000
     72     -21.4045      1.00000
     73     -21.3924      1.00000
     74     -21.3738      1.00000
     75     -21.3715      1.00000
     76     -21.3616      1.00000
     77     -21.3572      1.00000
     78     -21.3540      1.00000
     79     -21.3492      1.00000
     80     -21.2592      1.00000
     81     -21.2210      1.00000
     82     -21.1532      1.00000
     83     -21.1358      1.00000
     84     -21.1194      1.00000
     85     -21.0940      1.00000
     86     -21.0823      1.00000
     87     -21.0710      1.00000
     88     -21.0550      1.00000
     89     -21.0513      1.00000
     90     -21.0372      1.00000
     91     -21.0160      1.00000
     92     -21.0078      1.00000
     93     -21.0015      1.00000
     94     -20.9943      1.00000
     95     -20.9863      1.00000
     96     -20.9836      1.00000
     97     -20.9805      1.00000
     98     -20.9672      1.00000
     99     -20.9605      1.00000
    100     -20.9507      1.00000
    101     -20.9495      1.00000
    102     -20.9420      1.00000
    103     -20.9378      1.00000
    104     -20.9313      1.00000
    105     -20.9295      1.00000
    106     -20.9230      1.00000
    107     -20.9135      1.00000
    108     -20.8981      1.00000
    109     -20.8904      1.00000
    110     -20.8855      1.00000
    111     -20.8817      1.00000
    112     -20.7489      1.00000
    113     -20.7411      1.00000
    114     -20.7349      1.00000
    115     -20.7279      1.00000
    116     -20.7212      1.00000
    117     -20.7183      1.00000
    118     -20.7172      1.00000
    119     -20.7113      1.00000
    120     -20.6800      1.00000
    121     -20.5763      1.00000
    122     -20.5568      1.00000
    123     -20.5515      1.00000
    124     -20.5511      1.00000
    125     -20.5495      1.00000
    126     -20.5453      1.00000
    127     -20.5424      1.00000
    128     -20.5369      1.00000
    129     -13.7378      1.00000
    130     -13.7173      1.00000
    131     -13.7140      1.00000
    132     -13.7072      1.00000
    133     -13.7038      1.00000
    134     -13.7026      1.00000
    135     -13.6973      1.00000
    136     -13.6966      1.00000
    137     -13.6869      1.00000
    138     -13.6840      1.00000
    139     -13.6798      1.00000
    140     -13.6794      1.00000
    141     -13.6781      1.00000
    142     -13.6779      1.00000
    143     -13.6756      1.00000
    144     -13.6677      1.00000
    145     -13.6660      1.00000
    146     -13.6654      1.00000
    147     -13.6640      1.00000
    148     -13.6605      1.00000
    149     -13.6575      1.00000
    150     -13.6564      1.00000
    151     -13.6538      1.00000
    152     -13.6522      1.00000
    153     -13.6504      1.00000
    154     -13.6453      1.00000
    155     -13.6396      1.00000
    156     -13.6376      1.00000
    157     -13.6362      1.00000
    158     -13.6328      1.00000
    159     -13.6326      1.00000
    160     -13.6315      1.00000
    161     -13.6302      1.00000
    162     -13.6285      1.00000
    163     -13.6268      1.00000
    164     -13.6173      1.00000
    165     -13.6144      1.00000
    166     -13.6068      1.00000
    167     -13.6032      1.00000
    168     -13.5939      1.00000
    169     -13.5892      1.00000
    170     -13.5871      1.00000
    171     -13.5818      1.00000
    172     -13.5791      1.00000
    173     -13.5709      1.00000
    174     -13.4821      1.00000
    175     -13.4590      1.00000
    176     -13.4121      1.00000
    177     -11.7964      1.00000
    178     -11.6813      1.00000
    179     -11.6136      1.00000
    180     -11.5764      1.00000
    181     -11.1959      1.00000
    182     -11.1906      1.00000
    183     -11.0677      1.00000
    184     -11.0632      1.00000
    185     -11.0198      1.00000
    186     -10.9422      1.00000
    187     -10.9354      1.00000
    188     -10.8961      1.00000
    189     -10.8902      1.00000
    190     -10.8282      1.00000
    191     -10.7908      1.00000
    192     -10.7304      1.00000
    193     -10.3890      1.00000
    194     -10.3586      1.00000
    195     -10.3123      1.00000
    196     -10.2937      1.00000
    197     -10.2604      1.00000
    198     -10.2223      1.00000
    199     -10.1781      1.00000
    200     -10.1464      1.00000
    201     -10.0642      1.00000
    202     -10.0423      1.00000
    203     -10.0131      1.00000
    204     -10.0085      1.00000
    205      -9.4608      1.00000
    206      -9.2729      1.00000
    207      -9.1455      1.00000
    208      -9.1372      1.00000
    209      -9.1186      1.00000
    210      -9.0902      1.00000
    211      -9.0822      1.00000
    212      -9.0788      1.00000
    213      -9.0690      1.00000
    214      -9.0194      1.00000
    215      -9.0036      1.00000
    216      -8.8884      1.00000
    217      -8.8495      1.00000
    218      -8.7036      1.00000
    219      -8.6528      1.00000
    220      -8.6247      1.00000
    221      -8.4808      1.00000
    222      -8.4072      1.00000
    223      -8.3065      1.00000
    224      -8.2595      1.00000
    225      -8.2322      1.00000
    226      -8.2212      1.00000
    227      -8.2143      1.00000
    228      -8.2012      1.00000
    229      -8.1933      1.00000
    230      -8.1824      1.00000
    231      -8.1788      1.00000
    232      -8.1516      1.00000
    233      -8.1043      1.00000
    234      -8.0919      1.00000
    235      -8.0812      1.00000
    236      -8.0683      1.00000
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    238      -8.0168      1.00000
    239      -7.9982      1.00000
    240      -7.9642      1.00000
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    242      -7.9508      1.00000
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    248      -7.7702      1.00000
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    255      -7.5944      1.00000
    256      -7.2097      1.00000
    257      -7.0400      1.00000
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    259      -7.0223      1.00000
    260      -7.0117      1.00000
    261      -7.0014      1.00000
    262      -6.9916      1.00000
    263      -6.9868      1.00000
    264      -6.9721      1.00000
    265      -6.9702      1.00000
    266      -6.9506      1.00000
    267      -6.9289      1.00000
    268      -6.8819      1.00000
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    274      -6.8026      1.00000
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    460      -3.4494      1.00000
    461      -3.4420      1.00000
    462      -3.4328      1.00000
    463      -3.4309      1.00000
    464      -3.4156      1.00000
    465      -3.3983      1.00000
    466      -3.3822      1.00000
    467      -3.3601      1.00000
    468      -3.3456      1.00000
    469      -3.3256      1.00000
    470      -3.3036      1.00000
    471      -3.2949      1.00000
    472      -3.2854      1.00000
    473      -3.2755      1.00000
    474      -3.2716      1.00000
    475      -3.2620      1.00000
    476      -3.2514      1.00000
    477      -3.2487      1.00000
    478      -3.2436      1.00000
    479      -3.2343      1.00000
    480      -3.2262      1.00000
    481      -3.2162      1.00000
    482      -3.2055      1.00000
    483      -3.1945      1.00000
    484      -3.1654      1.00000
    485      -3.1607      1.00000
    486      -3.1543      1.00000
    487      -3.1162      1.00000
    488      -3.0943      1.00000
    489      -3.0827      1.00000
    490      -3.0755      1.00000
    491      -3.0687      1.00000
    492      -3.0640      1.00000
    493      -3.0557      1.00000
    494      -3.0503      1.00000
    495      -3.0356      1.00000
    496      -3.0318      1.00000
    497      -3.0127      1.00000
    498      -2.9978      1.00000
    499      -2.9899      1.00000
    500      -2.9717      1.00000
    501      -2.9619      1.00000
    502      -2.9314      1.00000
    503      -2.9249      1.00000
    504      -2.9207      1.00000
    505      -2.9139      1.00000
    506      -2.9109      1.00000
    507      -2.9064      1.00000
    508      -2.8956      1.00000
    509      -2.8948      1.00000
    510      -2.8821      1.00000
    511      -2.8597      1.00000
    512      -2.8268      1.00000
    513      -2.7883      1.00000
    514      -2.7772      1.00000
    515      -2.7735      1.00000
    516      -2.7605      1.00000
    517      -2.7433      1.00000
    518      -2.7348      1.00000
    519      -2.7271      1.00000
    520      -2.7164      1.00000
    521      -2.7041      1.00000
    522      -2.6906      1.00000
    523      -2.6785      1.00000
    524      -2.6683      1.00000
    525      -2.6609      1.00000
    526      -2.6531      1.00000
    527      -2.6397      1.00000
    528      -2.6321      1.00000
    529      -2.6287      1.00000
    530      -2.6156      1.00000
    531      -2.5972      1.00000
    532      -2.5810      1.00000
    533      -2.5668      1.00000
    534      -2.5586      1.00000
    535      -2.5350      1.00000
    536      -2.5190      1.00000
    537      -2.4673      1.00000
    538      -2.4455      1.00000
    539      -2.4195      1.00000
    540      -2.4043      1.00000
    541      -2.3566      1.00000
    542      -2.3429      1.00000
    543      -2.3153      1.00000
    544      -2.2996      1.00000
    545      -2.2707      1.00000
    546      -2.2204      1.00000
    547      -2.1926      1.00000
    548      -2.1769      1.00000
    549      -2.1581      1.00000
    550      -2.1208      1.00000
    551      -2.1187      1.00000
    552      -2.1117      1.00000
    553      -2.1090      1.00000
    554      -2.0997      1.00000
    555      -2.0913      1.00000
    556      -2.0643      1.00000
    557      -2.0541      1.00000
    558      -2.0228      1.00000
    559      -2.0103      1.00000
    560      -1.9853      1.00000
    561      -1.1128      1.00000
    562       4.4201      0.00000
    563       4.9375      0.00000
    564       5.0304      0.00000
    565       5.2458      0.00000
    566       5.5105      0.00000
    567       6.7372      0.00000
    568       6.7821      0.00000
    569       6.7880      0.00000
    570       6.8200      0.00000
    571       6.8395      0.00000
    572       6.9328      0.00000
    573       7.0167      0.00000
    574       7.0274      0.00000
    575       7.1016      0.00000
    576       7.1403      0.00000
    577       7.1724      0.00000
    578       7.2314      0.00000
    579       7.5221      0.00000
    580       7.8752      0.00000
    581       8.0088      0.00000
    582       8.0267      0.00000
    583       8.0427      0.00000
    584       8.0495      0.00000
    585       8.0706      0.00000
    586       8.1116      0.00000
    587       8.1743      0.00000
    588       8.2059      0.00000
    589       8.2537      0.00000
    590       8.2722      0.00000
    591       8.3126      0.00000
    592       8.4033      0.00000
    593       8.4701      0.00000
    594       8.4750      0.00000
    595       8.5155      0.00000
    596       8.5939      0.00000
    597       8.6869      0.00000
    598       8.7061      0.00000
    599       8.7254      0.00000
    600       8.7667      0.00000
    601       8.7758      0.00000
    602       8.8042      0.00000
    603       8.8628      0.00000
    604       8.8735      0.00000
    605       8.8923      0.00000
    606       8.9091      0.00000
    607       8.9111      0.00000
    608       8.9247      0.00000
    609       8.9574      0.00000
    610       8.9819      0.00000
    611       9.0193      0.00000
    612       9.0298      0.00000
    613       9.0329      0.00000
    614       9.0522      0.00000
    615       9.0687      0.00000
    616       9.0771      0.00000
    617       9.1024      0.00000
    618       9.1282      0.00000
    619       9.1520      0.00000
    620       9.1557      0.00000
    621       9.2266      0.00000
    622       9.2368      0.00000
    623       9.2463      0.00000
    624       9.2699      0.00000
    625       9.2834      0.00000
    626       9.3295      0.00000
    627       9.3523      0.00000
    628       9.3671      0.00000
    629       9.3743      0.00000
    630       9.3986      0.00000
    631       9.4099      0.00000
    632       9.4276      0.00000
    633       9.4334      0.00000
    634       9.4529      0.00000
    635       9.4773      0.00000
    636       9.5025      0.00000
    637       9.5299      0.00000
    638       9.5327      0.00000
    639       9.5631      0.00000
    640       9.5793      0.00000
    641       9.6045      0.00000
    642       9.6078      0.00000
    643       9.6304      0.00000
    644       9.6436      0.00000
    645       9.6717      0.00000
    646       9.7606      0.00000
    647       9.7849      0.00000
    648       9.7925      0.00000
    649       9.8316      0.00000
    650       9.8579      0.00000
    651       9.8752      0.00000
    652       9.9030      0.00000
    653       9.9086      0.00000
    654       9.9179      0.00000
    655       9.9639      0.00000
    656       9.9874      0.00000
    657       9.9980      0.00000
    658      10.0084      0.00000
    659      10.0382      0.00000
    660      10.0549      0.00000
    661      10.0614      0.00000
    662      10.0739      0.00000
    663      10.0900      0.00000
    664      10.1113      0.00000
    665      10.1303      0.00000
    666      10.1563      0.00000
    667      10.1656      0.00000
    668      10.1863      0.00000
    669      10.1941      0.00000
    670      10.2228      0.00000
    671      10.2270      0.00000
    672      10.2455      0.00000
    673      10.2645      0.00000
    674      10.2711      0.00000
    675      10.2880      0.00000
    676      10.3283      0.00000
    677      10.3509      0.00000
    678      10.3635      0.00000
    679      10.3905      0.00000
    680      10.3996      0.00000
    681      10.4398      0.00000
    682      10.4531      0.00000
    683      10.4628      0.00000
    684      10.5101      0.00000
    685      10.5264      0.00000
    686      10.5712      0.00000
    687      10.5777      0.00000
    688      10.5846      0.00000
    689      10.6317      0.00000
    690      10.6386      0.00000
    691      10.6581      0.00000
    692      10.6658      0.00000
    693      10.6875      0.00000
    694      10.6936      0.00000
    695      10.7003      0.00000
    696      10.7460      0.00000
    697      10.7596      0.00000
    698      10.7797      0.00000
    699      10.8587      0.00000
    700      10.8822      0.00000
    701      10.8977      0.00000
    702      10.8997      0.00000
    703      10.9158      0.00000
    704      10.9451      0.00000
    705      10.9607      0.00000
    706      10.9681      0.00000
    707      10.9776      0.00000
    708      11.0046      0.00000
    709      11.0308      0.00000
    710      11.0466      0.00000
    711      11.0905      0.00000
    712      11.1133      0.00000
    713      11.1313      0.00000
    714      11.1350      0.00000
    715      11.1485      0.00000
    716      11.1666      0.00000
    717      11.2009      0.00000
    718      11.2233      0.00000
    719      11.2329      0.00000
    720      11.2392      0.00000
    721      11.2571      0.00000
    722      11.2848      0.00000
    723      11.3299      0.00000
    724      11.3502      0.00000
    725      11.3761      0.00000
    726      11.3940      0.00000
    727      11.4036      0.00000
    728      11.4111      0.00000
    729      11.4147      0.00000
    730      11.4495      0.00000
    731      11.4761      0.00000
    732      11.4871      0.00000
    733      11.4981      0.00000
    734      11.5014      0.00000
    735      11.5354      0.00000
    736      11.5620      0.00000
    737      11.5778      0.00000
    738      11.5826      0.00000
    739      11.6019      0.00000
    740      11.6130      0.00000
    741      11.6241      0.00000
    742      11.6407      0.00000
    743      11.6599      0.00000
    744      11.6702      0.00000
    745      11.6857      0.00000
    746      11.6946      0.00000
    747      11.6967      0.00000
    748      11.7036      0.00000
    749      11.7310      0.00000
    750      11.7395      0.00000
    751      11.7443      0.00000
    752      11.7576      0.00000
    753      11.7923      0.00000
    754      11.8109      0.00000
    755      11.8222      0.00000
    756      11.8292      0.00000
    757      11.8474      0.00000
    758      11.8574      0.00000
    759      11.8807      0.00000
    760      11.8864      0.00000
    761      11.9098      0.00000
    762      11.9248      0.00000
    763      11.9301      0.00000
    764      11.9437      0.00000
    765      11.9488      0.00000
    766      11.9788      0.00000
    767      11.9957      0.00000
    768      12.0136      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
-14.253  -0.001  -0.016 -13.507  -0.001  -0.014   0.000   0.001
 -0.001 -14.269  -0.004  -0.001 -13.521  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.277  -0.014  -0.003 -13.528   0.001   0.001
-13.507  -0.001  -0.014 -12.795  -0.001  -0.013   0.000   0.001
 -0.001 -13.521  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.528  -0.013  -0.003 -12.815   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.253  -0.001  -0.016 -13.507  -0.001  -0.014   0.000   0.001
 -0.001 -14.269  -0.004  -0.001 -13.521  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.277  -0.014  -0.003 -13.528   0.001   0.001
-13.507  -0.001  -0.014 -12.795  -0.001  -0.013   0.000   0.001
 -0.001 -13.521  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.528  -0.013  -0.003 -12.815   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.879   0.052  -0.151  -0.833  -0.055   0.136   0.019   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.052   2.756  -0.025  -0.055  -0.726   0.020  -0.052  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.151  -0.025   2.623   0.136   0.020  -0.599   0.023   0.004  -0.008  -0.005  -0.010  -0.027   0.009
 -0.833  -0.055   0.136   0.790   0.058  -0.120  -0.029   0.001  -0.007  -0.002  -0.015   0.004   0.006
 -0.055  -0.726   0.020   0.058   0.701  -0.016   0.076  -0.002   0.004  -0.026   0.018  -0.000   0.010
  0.136   0.020  -0.599  -0.120  -0.016   0.580  -0.034   0.001   0.008   0.004   0.008   0.023  -0.006
  0.019  -0.052   0.023  -0.029   0.076  -0.034   0.183  -0.006  -0.008   0.004   0.001  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.008  -0.007   0.004   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.010  -0.015   0.018   0.008   0.001   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.009   0.006   0.010  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.006
    4        0.025   5.959   0.028   6.012
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.010
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.022
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.476   0.000   0.884
   19        0.408   0.476   0.000   0.884
   20        0.410   0.478   0.000   0.889
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.476   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.886
   26        0.409   0.477   0.000   0.886
   27        0.410   0.478   0.000   0.888
   28        0.408   0.475   0.000   0.884
   29        0.409   0.476   0.000   0.885
   30        0.408   0.475   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.045   0.000   1.714
   33        0.669   1.043   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.668   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.044   0.000   1.714
   38        0.669   1.044   0.000   1.713
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.044   0.000   1.713
   43        0.670   1.045   0.000   1.714
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.670   1.044   0.000   1.714
   53        0.673   1.052   0.000   1.725
   54        0.671   1.044   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.045   0.000   1.716
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.671   1.045   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.715
   64        0.675   1.050   0.000   1.724
   65        0.673   1.046   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.715
   77        0.672   1.043   0.000   1.715
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.707   0.000   5.259
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.251
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.702   0.000   5.253
   96        1.552   3.740   0.000   5.292
   97        1.553   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.286
  104        1.551   3.734   0.000   5.285
  105        1.551   3.735   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.735   0.000   5.287
  108        1.551   3.735   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.734   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.204
  114        1.552   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.257
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.706   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.550   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.753   0.000   5.303
  131        1.550   3.752   0.000   5.302
  132        1.550   3.753   0.000   5.303
  133        1.550   3.753   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.758   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.635   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.554   3.691   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.693   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.288
  162        1.555   3.732   0.000   5.288
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.288
  165        1.555   3.734   0.000   5.289
  166        1.555   3.733   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.734   0.000   5.288
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.253
  178        1.557   3.641   0.000   5.198
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.251
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.253
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.554   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.741   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.553   3.743   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.690   5.981   7.125
--------------------------------------------------
tot        237.899 629.226   6.423 873.548



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45        0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.063
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000  -0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121        0.000   0.000   0.000   0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137        0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000   0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000  -0.000   0.000  -0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193        0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204        0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.197   2.644   2.880

    FORLOC:  cpu time      0.0166: real time      0.0166
    FORHF :  cpu time    155.1077: real time    155.9517
    FORNL :  cpu time      0.6457: real time      0.6489
    STRESS:  cpu time      2.0590: real time      2.0697
    FORCOR:  cpu time      0.0305: real time      0.0307
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14295.36806-13304.87137-14467.41776   379.82227  -311.80228   958.35343
  Hartree  8856.57080  9796.64455  8751.06249   245.19600  -205.45941   752.21928
  E(xc)   -3237.60916 -3234.01432 -3237.05778    -1.08668     0.19005     0.07645
  Local  -10621.97695-12527.34122-10329.44680  -627.12828   518.94077 -1707.45693
  n-local  -222.18232  -279.24540  -247.56983    13.72279    -0.64881    -1.51472
  augment   747.41705   752.22430   751.02473    -2.14540     0.32536    -0.54875
  Kinetic 19503.51689 19513.64342 19523.31719    -1.52094    13.82202    -1.36877
  Fock    -3108.62743 -3103.02675 -3108.37383    -1.14549    -1.16180     0.32876
  -------------------------------------------------------------------------------------
  Total     -78.35270   -86.08031   -64.55512     5.71426    14.20589     0.08874
  in kB     -41.42043   -45.50556   -34.12646     3.02079     7.50981     0.04691
  external pressure =      -40.35 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
 -----------------------------------------------------------------------------------------------
   0.480E+01 -.229E+02 0.346E+02   -.506E+01 0.227E+02 -.341E+02   0.202E+00 0.168E+00 -.403E+00
   -.110E+01 -.142E+02 0.243E+02   0.788E+00 0.138E+02 -.239E+02   0.241E+00 0.326E+00 -.339E+00
   -.590E+01 0.124E+02 0.438E+02   0.577E+01 -.128E+02 -.432E+02   0.100E+00 0.312E+00 -.521E+00
   0.123E+01 -.118E+02 0.364E+02   -.150E+01 0.114E+02 -.358E+02   0.209E+00 0.310E+00 -.456E+00
   0.940E+00 -.122E+02 0.364E+02   -.121E+01 0.118E+02 -.359E+02   0.213E+00 0.247E+00 -.436E+00
   0.358E+01 -.727E+01 0.298E+02   -.385E+01 0.696E+01 -.292E+02   0.212E+00 0.243E+00 -.435E+00
   0.556E+01 -.505E+01 0.353E+02   -.589E+01 0.472E+01 -.348E+02   0.250E+00 0.260E+00 -.439E+00
   0.294E+01 -.912E+01 0.340E+02   -.325E+01 0.881E+01 -.334E+02   0.242E+00 0.249E+00 -.435E+00
   0.922E+00 0.583E+01 -.337E+02   -.696E+00 -.547E+01 0.331E+02   -.178E+00 -.286E+00 0.479E+00
   0.429E+00 0.103E+02 -.346E+02   -.207E+00 -.100E+02 0.341E+02   -.171E+00 -.243E+00 0.441E+00
   -.385E+01 0.149E+02 -.339E+02   0.409E+01 -.146E+02 0.333E+02   -.186E+00 -.264E+00 0.477E+00
   -.190E+01 0.944E+01 -.315E+02   0.219E+01 -.911E+01 0.310E+02   -.224E+00 -.254E+00 0.424E+00
   -.530E+01 0.412E+01 -.311E+02   0.561E+01 -.380E+01 0.305E+02   -.241E+00 -.253E+00 0.443E+00
   -.167E+02 0.209E+02 -.708E+02   0.167E+02 -.204E+02 0.697E+02   -.391E-03 -.394E+00 0.807E+00
   -.309E+00 0.126E+02 -.352E+02   0.626E+00 -.122E+02 0.346E+02   -.246E+00 -.276E+00 0.448E+00
   -.321E+01 0.718E+01 -.327E+02   0.348E+01 -.685E+01 0.322E+02   -.208E+00 -.262E+00 0.423E+00
   -.168E+02 -.359E+01 -.643E+01   0.158E+02 0.335E+01 0.558E+01   0.111E+01 0.284E+00 0.897E+00
   -.142E+02 -.738E+01 -.542E+01   0.133E+02 0.662E+01 0.460E+01   0.968E+00 0.845E+00 0.857E+00
   -.138E+02 -.697E+01 -.558E+01   0.130E+02 0.616E+01 0.483E+01   0.876E+00 0.900E+00 0.780E+00
   -.114E+02 -.790E+01 -.233E+01   0.109E+02 0.712E+01 0.182E+01   0.442E+00 0.866E+00 0.518E+00
   -.129E+02 -.691E+01 -.684E+01   0.120E+02 0.623E+01 0.596E+01   0.891E+00 0.757E+00 0.919E+00
   -.139E+02 -.668E+01 -.503E+01   0.130E+02 0.590E+01 0.417E+01   0.927E+00 0.859E+00 0.890E+00
   -.136E+02 -.698E+01 -.527E+01   0.127E+02 0.622E+01 0.453E+01   0.986E+00 0.837E+00 0.762E+00
   0.143E+02 0.766E+01 0.554E+01   -.134E+02 -.689E+01 -.468E+01   -.924E+00 -.847E+00 -.903E+00
   0.136E+02 0.563E+01 0.559E+01   -.128E+02 -.487E+01 -.481E+01   -.904E+00 -.855E+00 -.807E+00
   0.155E+02 0.628E+01 0.998E+01   -.147E+02 -.562E+01 -.929E+01   -.836E+00 -.732E+00 -.717E+00
   0.146E+02 0.103E+02 0.636E+01   -.137E+02 -.933E+01 -.544E+01   -.898E+00 -.101E+01 -.958E+00
   0.139E+02 0.713E+01 0.450E+01   -.130E+02 -.637E+01 -.377E+01   -.988E+00 -.842E+00 -.755E+00
   0.130E+02 0.123E+01 0.250E+01   -.121E+02 -.534E+00 -.167E+01   -.949E+00 -.771E+00 -.865E+00
   0.137E+02 0.756E+01 0.539E+01   -.127E+02 -.678E+01 -.470E+01   -.971E+00 -.869E+00 -.723E+00
   0.133E+02 0.910E+01 0.343E+01   -.124E+02 -.846E+01 -.262E+01   -.101E+01 -.717E+00 -.833E+00
   -.216E+02 -.144E+02 -.218E+02   0.236E+02 0.147E+02 0.212E+02   -.199E+01 -.214E+00 0.587E+00
   -.185E+02 -.180E+02 -.237E+02   0.206E+02 0.184E+02 0.229E+02   -.208E+01 -.371E+00 0.801E+00
   -.254E+02 -.116E+02 -.160E+02   0.274E+02 0.118E+02 0.155E+02   -.192E+01 -.235E+00 0.550E+00
   -.218E+02 -.657E+01 -.248E+02   0.239E+02 0.678E+01 0.241E+02   -.206E+01 -.208E+00 0.660E+00
   -.209E+02 -.122E+02 -.218E+02   0.229E+02 0.125E+02 0.210E+02   -.197E+01 -.212E+00 0.741E+00
   -.209E+02 -.148E+02 -.196E+02   0.230E+02 0.152E+02 0.190E+02   -.204E+01 -.378E+00 0.590E+00
   -.191E+02 -.133E+02 -.192E+02   0.212E+02 0.136E+02 0.185E+02   -.200E+01 -.286E+00 0.726E+00
   -.193E+02 -.108E+02 -.203E+02   0.214E+02 0.111E+02 0.197E+02   -.207E+01 -.327E+00 0.659E+00
   0.269E+02 0.799E+01 0.191E+02   -.294E+02 -.859E+01 -.187E+02   0.251E+01 0.592E+00 -.429E+00
   0.223E+02 0.130E+02 0.212E+02   -.244E+02 -.132E+02 -.204E+02   0.198E+01 0.221E+00 -.841E+00
   0.211E+02 0.144E+02 0.217E+02   -.232E+02 -.147E+02 -.211E+02   0.199E+01 0.271E+00 -.667E+00
   0.206E+02 0.140E+02 0.197E+02   -.226E+02 -.143E+02 -.192E+02   0.198E+01 0.245E+00 -.534E+00
   -.248E+00 0.108E+02 0.255E+02   -.275E+01 -.115E+02 -.244E+02   0.295E+01 0.729E+00 -.117E+01
   0.210E+02 0.122E+02 0.198E+02   -.230E+02 -.124E+02 -.193E+02   0.190E+01 0.279E+00 -.605E+00
   0.209E+02 0.118E+02 0.214E+02   -.229E+02 -.121E+02 -.207E+02   0.200E+01 0.252E+00 -.687E+00
   0.210E+02 0.130E+02 0.201E+02   -.231E+02 -.134E+02 -.195E+02   0.203E+01 0.307E+00 -.681E+00
   -.852E+01 0.455E+01 -.272E+02   0.110E+02 -.467E+01 0.246E+02   -.243E+01 0.120E+00 0.259E+01
   0.713E+01 0.215E+01 -.403E+02   -.395E+01 -.268E+01 0.377E+02   -.314E+01 0.525E+00 0.257E+01
   -.106E+02 0.132E+02 -.287E+02   0.129E+02 -.129E+02 0.260E+02   -.228E+01 -.316E+00 0.271E+01
   -.996E+01 0.101E+02 -.306E+02   0.122E+02 -.981E+01 0.276E+02   -.223E+01 -.242E+00 0.298E+01
   -.937E+01 0.830E+01 -.296E+02   0.116E+02 -.810E+01 0.268E+02   -.220E+01 -.194E+00 0.275E+01
   -.142E+02 0.872E+01 -.340E+02   0.160E+02 -.857E+01 0.306E+02   -.174E+01 -.147E+00 0.337E+01
   -.728E+01 0.111E+02 -.293E+02   0.964E+01 -.109E+02 0.264E+02   -.232E+01 -.250E+00 0.287E+01
   -.878E+01 0.109E+02 -.281E+02   0.110E+02 -.106E+02 0.254E+02   -.222E+01 -.374E+00 0.272E+01
   0.125E+02 -.144E+02 0.308E+02   -.148E+02 0.141E+02 -.279E+02   0.226E+01 0.282E+00 -.284E+01
   0.102E+02 -.101E+02 0.267E+02   -.125E+02 0.988E+01 -.240E+02   0.226E+01 0.213E+00 -.269E+01
   0.973E+01 -.424E+01 0.302E+02   -.121E+02 0.376E+01 -.272E+02   0.233E+01 0.477E+00 -.293E+01
   0.900E+01 -.997E+01 0.310E+02   -.113E+02 0.967E+01 -.283E+02   0.230E+01 0.304E+00 -.266E+01
   0.388E+01 -.181E+02 0.295E+02   -.618E+01 0.176E+02 -.267E+02   0.226E+01 0.513E+00 -.271E+01
   0.875E+01 -.897E+01 0.279E+02   -.111E+02 0.873E+01 -.251E+02   0.230E+01 0.249E+00 -.279E+01
   0.943E+01 -.709E+01 0.300E+02   -.116E+02 0.685E+01 -.272E+02   0.214E+01 0.247E+00 -.278E+01
   0.918E+01 -.102E+02 0.307E+02   -.114E+02 0.988E+01 -.278E+02   0.219E+01 0.308E+00 -.292E+01
   0.293E+01 -.254E+02 0.569E+01   -.601E+01 0.237E+02 -.356E+01   0.302E+01 0.169E+01 -.209E+01
   -.268E+01 -.128E+02 -.166E+02   -.887E+00 0.109E+02 0.190E+02   0.351E+01 0.186E+01 -.230E+01
   -.153E+01 -.183E+02 -.140E+02   -.189E+01 0.162E+02 0.160E+02   0.336E+01 0.205E+01 -.195E+01
   -.167E+01 -.212E+02 -.132E+02   -.193E+01 0.189E+02 0.152E+02   0.354E+01 0.227E+01 -.205E+01
   -.940E+00 -.212E+02 -.129E+02   -.243E+01 0.191E+02 0.149E+02   0.331E+01 0.213E+01 -.195E+01
   0.516E+00 -.184E+02 -.148E+02   -.390E+01 0.163E+02 0.168E+02   0.332E+01 0.216E+01 -.203E+01
   -.468E+00 -.178E+02 -.130E+02   -.303E+01 0.157E+02 0.151E+02   0.344E+01 0.210E+01 -.203E+01
   -.573E-01 -.212E+02 -.133E+02   -.337E+01 0.190E+02 0.153E+02   0.336E+01 0.213E+01 -.199E+01
   0.219E+01 0.186E+02 0.143E+02   0.127E+01 -.165E+02 -.163E+02   -.341E+01 -.210E+01 0.196E+01
   0.261E+00 0.184E+02 0.119E+02   0.316E+01 -.162E+02 -.140E+02   -.336E+01 -.219E+01 0.199E+01
   0.142E+02 0.326E+02 0.234E+02   -.110E+02 -.302E+02 -.253E+02   -.316E+01 -.234E+01 0.187E+01
   0.713E+00 0.194E+02 0.132E+02   0.273E+01 -.175E+02 -.152E+02   -.339E+01 -.187E+01 0.201E+01
   -.401E-01 0.174E+02 0.149E+02   0.351E+01 -.153E+02 -.170E+02   -.341E+01 -.208E+01 0.200E+01
   0.846E+00 0.189E+02 0.942E+01   0.266E+01 -.168E+02 -.115E+02   -.345E+01 -.212E+01 0.204E+01
   -.205E+01 0.238E+02 0.172E+02   0.529E+01 -.215E+02 -.190E+02   -.317E+01 -.230E+01 0.176E+01
   0.986E+00 0.199E+02 0.144E+02   0.242E+01 -.177E+02 -.164E+02   -.334E+01 -.226E+01 0.195E+01
   0.698E+02 0.662E+02 -.186E+02   -.828E+02 -.789E+02 0.258E+02   0.105E+02 0.103E+02 -.588E+01
   0.666E+02 0.674E+02 -.188E+02   -.794E+02 -.800E+02 0.251E+02   0.104E+02 0.103E+02 -.513E+01
   0.658E+02 0.693E+02 -.158E+02   -.786E+02 -.818E+02 0.222E+02   0.104E+02 0.102E+02 -.523E+01
   0.653E+02 0.690E+02 -.188E+02   -.782E+02 -.817E+02 0.252E+02   0.104E+02 0.104E+02 -.527E+01
   -.264E+02 0.924E+02 -.336E+02   0.103E+02 -.105E+03 0.412E+02   0.132E+02 0.105E+02 -.615E+01
   0.631E+02 0.673E+02 -.189E+02   -.757E+02 -.800E+02 0.254E+02   0.102E+02 0.103E+02 -.534E+01
   0.655E+02 0.657E+02 -.176E+02   -.785E+02 -.783E+02 0.240E+02   0.105E+02 0.103E+02 -.522E+01
   0.656E+02 0.684E+02 -.197E+02   -.785E+02 -.810E+02 0.262E+02   0.104E+02 0.102E+02 -.531E+01
   -.665E+02 -.686E+02 0.148E+02   0.795E+02 0.812E+02 -.211E+02   -.105E+02 -.102E+02 0.516E+01
   -.642E+02 -.773E+02 0.141E+02   0.772E+02 0.895E+02 -.206E+02   -.105E+02 -.990E+01 0.527E+01
   -.696E+02 -.661E+02 0.183E+02   0.826E+02 0.783E+02 -.246E+02   -.106E+02 -.998E+01 0.508E+01
   -.692E+02 -.554E+02 0.838E+01   0.821E+02 0.679E+02 -.144E+02   -.104E+02 -.102E+02 0.492E+01
   -.650E+02 -.653E+02 0.168E+02   0.778E+02 0.779E+02 -.233E+02   -.104E+02 -.102E+02 0.522E+01
   -.650E+02 -.730E+02 0.211E+02   0.777E+02 0.862E+02 -.277E+02   -.103E+02 -.107E+02 0.537E+01
   -.623E+02 -.711E+02 0.236E+02   0.750E+02 0.840E+02 -.304E+02   -.103E+02 -.105E+02 0.549E+01
   -.634E+02 -.644E+02 0.199E+02   0.762E+02 0.769E+02 -.268E+02   -.104E+02 -.102E+02 0.555E+01
   -.295E+02 -.594E+02 -.842E+02   0.361E+02 0.673E+02 0.100E+03   -.539E+01 -.636E+01 -.131E+02
   -.120E+02 -.523E+02 -.110E+03   0.160E+02 0.609E+02 0.128E+03   -.321E+01 -.705E+01 -.143E+02
   -.359E+02 -.452E+02 -.903E+02   0.432E+02 0.529E+02 0.106E+03   -.596E+01 -.626E+01 -.127E+02
   -.335E+02 -.495E+02 -.899E+02   0.407E+02 0.571E+02 0.105E+03   -.587E+01 -.621E+01 -.126E+02
   -.323E+02 -.519E+02 -.919E+02   0.393E+02 0.597E+02 0.108E+03   -.571E+01 -.632E+01 -.128E+02
   -.349E+02 -.457E+02 -.940E+02   0.423E+02 0.530E+02 0.110E+03   -.609E+01 -.593E+01 -.127E+02
   -.292E+02 -.459E+02 -.904E+02   0.361E+02 0.536E+02 0.106E+03   -.564E+01 -.627E+01 -.127E+02
   -.331E+02 -.485E+02 -.882E+02   0.405E+02 0.560E+02 0.104E+03   -.605E+01 -.610E+01 -.125E+02
   0.364E+02 0.450E+02 0.927E+02   -.436E+02 -.526E+02 -.108E+03   0.589E+01 0.617E+01 0.126E+02
   0.323E+02 0.477E+02 0.875E+02   -.392E+02 -.555E+02 -.103E+03   0.563E+01 0.628E+01 0.128E+02
   0.392E+02 0.627E+02 0.928E+02   -.464E+02 -.708E+02 -.108E+03   0.590E+01 0.656E+01 0.123E+02
   0.355E+02 0.482E+02 0.915E+02   -.433E+02 -.558E+02 -.107E+03   0.628E+01 0.614E+01 0.127E+02
   0.283E+02 0.411E+02 0.930E+02   -.354E+02 -.488E+02 -.108E+03   0.578E+01 0.624E+01 0.124E+02
   0.325E+02 0.501E+02 0.850E+02   -.398E+02 -.578E+02 -.101E+03   0.590E+01 0.626E+01 0.127E+02
   0.307E+02 0.536E+02 0.941E+02   -.378E+02 -.612E+02 -.110E+03   0.573E+01 0.620E+01 0.127E+02
   0.323E+02 0.484E+02 0.927E+02   -.395E+02 -.561E+02 -.108E+03   0.583E+01 0.627E+01 0.128E+02
   -.107E+03 -.470E+01 0.740E+01   0.124E+03 0.630E+01 -.101E+02   -.141E+02 -.131E+01 0.214E+01
   -.602E+02 -.928E+00 -.880E+02   0.817E+02 -.542E+00 0.863E+02   -.176E+02 0.122E+01 0.149E+01
   -.106E+03 -.211E+00 0.885E+01   0.123E+03 0.195E+01 -.119E+02   -.139E+02 -.142E+01 0.242E+01
   -.104E+03 -.264E+01 0.940E+01   0.122E+03 0.438E+01 -.124E+02   -.138E+02 -.142E+01 0.238E+01
   -.103E+03 -.285E+01 0.799E+01   0.120E+03 0.415E+01 -.109E+02   -.139E+02 -.106E+01 0.230E+01
   -.105E+03 -.319E+01 0.977E+01   0.122E+03 0.469E+01 -.127E+02   -.143E+02 -.123E+01 0.232E+01
   -.102E+03 -.276E+00 0.996E+01   0.119E+03 0.168E+01 -.128E+02   -.140E+02 -.115E+01 0.228E+01
   -.103E+03 -.186E+01 0.112E+02   0.120E+03 0.354E+01 -.143E+02   -.138E+02 -.138E+01 0.249E+01
   0.106E+03 -.166E+01 -.737E+01   -.123E+03 0.840E-01 0.104E+02   0.139E+02 0.129E+01 -.245E+01
   0.105E+03 0.229E+01 -.116E+02   -.122E+03 -.373E+01 0.146E+02   0.138E+02 0.117E+01 -.242E+01
   0.106E+03 0.827E+01 -.991E+01   -.123E+03 -.976E+01 0.130E+02   0.138E+02 0.122E+01 -.250E+01
   0.105E+03 0.246E+01 -.552E+01   -.121E+03 -.402E+01 0.870E+01   0.135E+02 0.128E+01 -.254E+01
   0.965E+02 -.129E+02 -.127E+02   -.114E+03 0.110E+02 0.155E+02   0.140E+02 0.156E+01 -.225E+01
   0.103E+03 0.281E+01 -.119E+02   -.120E+03 -.430E+01 0.150E+02   0.138E+02 0.122E+01 -.244E+01
   0.101E+03 0.773E+01 -.809E+01   -.119E+03 -.909E+01 0.108E+02   0.142E+02 0.111E+01 -.214E+01
   0.103E+03 0.180E+01 -.896E+01   -.120E+03 -.323E+01 0.119E+02   0.140E+02 0.117E+01 -.239E+01
   -.702E+02 -.293E+02 -.280E+02   0.779E+02 0.342E+02 0.349E+02   -.623E+01 -.398E+01 -.560E+01
   -.642E+02 -.191E+02 -.554E+02   0.716E+02 0.244E+02 0.623E+02   -.605E+01 -.426E+01 -.559E+01
   -.639E+02 -.248E+02 -.502E+02   0.713E+02 0.291E+02 0.581E+02   -.601E+01 -.353E+01 -.636E+01
   -.626E+02 -.299E+02 -.498E+02   0.702E+02 0.345E+02 0.574E+02   -.622E+01 -.377E+01 -.620E+01
   -.620E+02 -.273E+02 -.476E+02   0.696E+02 0.318E+02 0.554E+02   -.619E+01 -.363E+01 -.633E+01
   -.622E+02 -.201E+02 -.515E+02   0.698E+02 0.241E+02 0.600E+02   -.621E+01 -.325E+01 -.694E+01
   -.622E+02 -.227E+02 -.494E+02   0.696E+02 0.271E+02 0.571E+02   -.605E+01 -.358E+01 -.627E+01
   -.622E+02 -.252E+02 -.512E+02   0.696E+02 0.291E+02 0.598E+02   -.598E+01 -.316E+01 -.697E+01
   0.640E+02 0.247E+02 0.513E+02   -.715E+02 -.289E+02 -.593E+02   0.609E+01 0.340E+01 0.652E+01
   0.619E+02 0.255E+02 0.471E+02   -.696E+02 -.302E+02 -.548E+02   0.619E+01 0.383E+01 0.634E+01
   0.844E+02 0.265E+02 0.565E+02   -.931E+02 -.302E+02 -.650E+02   0.707E+01 0.301E+01 0.694E+01
   0.634E+02 0.250E+02 0.478E+02   -.707E+02 -.292E+02 -.556E+02   0.587E+01 0.340E+01 0.636E+01
   0.622E+02 0.216E+02 0.513E+02   -.697E+02 -.259E+02 -.592E+02   0.609E+01 0.356E+01 0.644E+01
   0.637E+02 0.239E+02 0.459E+02   -.712E+02 -.283E+02 -.538E+02   0.609E+01 0.359E+01 0.642E+01
   0.517E+02 0.264E+02 0.570E+02   -.593E+02 -.300E+02 -.651E+02   0.615E+01 0.289E+01 0.660E+01
   0.622E+02 0.239E+02 0.488E+02   -.697E+02 -.283E+02 -.565E+02   0.605E+01 0.353E+01 0.626E+01
   -.180E+01 -.154E+03 -.184E+02   0.523E+01 0.168E+03 0.382E+02   -.278E+01 -.108E+02 -.162E+02
   -.684E+01 -.698E+02 -.941E+02   0.774E+01 0.833E+02 0.113E+03   -.727E+00 -.110E+02 -.156E+02
   -.230E+01 -.730E+02 -.879E+02   0.304E+01 0.866E+02 0.107E+03   -.591E+00 -.110E+02 -.154E+02
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   0.179E+01 0.748E+02 0.893E+02   -.232E+01 -.883E+02 -.108E+03   0.427E+00 0.110E+02 0.154E+02
   -.856E+00 0.713E+02 0.878E+02   0.332E+00 -.848E+02 -.107E+03   0.422E+00 0.109E+02 0.156E+02
   0.580E+01 0.828E+02 0.994E+02   -.665E+01 -.968E+02 -.119E+03   0.684E+00 0.114E+02 0.158E+02
   -.335E+00 0.778E+02 0.898E+02   -.969E-01 -.915E+02 -.109E+03   0.342E+00 0.111E+02 0.155E+02
   0.473E+00 0.737E+02 0.902E+02   -.132E+01 -.872E+02 -.109E+03   0.682E+00 0.110E+02 0.154E+02
   -.360E+01 0.672E+02 0.777E+02   0.307E+01 -.807E+02 -.967E+02   0.430E+00 0.110E+02 0.154E+02
   0.331E+00 0.776E+02 0.914E+02   -.824E+00 -.910E+02 -.110E+03   0.393E+00 0.109E+02 0.154E+02
   0.109E+01 0.753E+02 0.890E+02   -.176E+01 -.885E+02 -.108E+03   0.534E+00 0.107E+02 0.156E+02
   0.916E+01 0.729E+01 -.154E+03   -.139E+02 -.812E+01 0.178E+03   0.389E+01 0.672E+00 -.199E+02
   0.181E+02 -.215E+01 -.156E+03   -.233E+02 0.198E+01 0.180E+03   0.421E+01 0.135E+00 -.188E+02
   0.639E+01 0.155E+02 -.150E+03   -.116E+02 -.162E+02 0.175E+03   0.423E+01 0.562E+00 -.202E+02
   0.900E+01 0.144E+02 -.153E+03   -.141E+02 -.151E+02 0.177E+03   0.412E+01 0.529E+00 -.194E+02
   0.941E+01 0.987E+01 -.153E+03   -.141E+02 -.106E+02 0.178E+03   0.382E+01 0.590E+00 -.198E+02
   0.706E+01 0.813E+01 -.154E+03   -.112E+02 -.889E+01 0.178E+03   0.333E+01 0.622E+00 -.198E+02
   0.129E+02 0.116E+02 -.150E+03   -.177E+02 -.122E+02 0.174E+03   0.390E+01 0.535E+00 -.197E+02
   0.125E+02 0.126E+02 -.152E+03   -.175E+02 -.134E+02 0.176E+03   0.406E+01 0.687E+00 -.199E+02
   -.572E+00 -.189E+02 0.154E+03   0.560E+01 0.197E+02 -.179E+03   -.408E+01 -.654E+00 0.197E+02
   -.712E+01 -.105E+02 0.149E+03   0.118E+02 0.114E+02 -.174E+03   -.380E+01 -.731E+00 0.198E+02
   -.114E+02 -.525E+01 0.154E+03   0.165E+02 0.600E+01 -.178E+03   -.418E+01 -.607E+00 0.197E+02
   -.916E+01 -.978E+01 0.155E+03   0.136E+02 0.104E+02 -.179E+03   -.364E+01 -.522E+00 0.201E+02
   -.269E+02 -.204E+02 0.159E+03   0.318E+02 0.211E+02 -.184E+03   -.394E+01 -.569E+00 0.201E+02
   -.898E+01 -.964E+01 0.150E+03   0.135E+02 0.104E+02 -.175E+03   -.368E+01 -.648E+00 0.198E+02
   -.101E+02 -.880E+01 0.153E+03   0.150E+02 0.961E+01 -.178E+03   -.396E+01 -.654E+00 0.196E+02
   -.112E+02 -.104E+02 0.153E+03   0.163E+02 0.110E+02 -.177E+03   -.411E+01 -.514E+00 0.198E+02
   -.111E+03 0.431E+02 -.396E+01   0.131E+03 -.495E+02 0.735E+01   -.163E+02 0.527E+01 -.274E+01
   -.112E+03 0.423E+02 -.737E+01   0.132E+03 -.485E+02 0.108E+02   -.162E+02 0.515E+01 -.279E+01
   -.657E+02 0.126E+03 0.478E+02   0.866E+02 -.131E+03 -.443E+02   -.170E+02 0.442E+01 -.286E+01
   -.114E+03 0.468E+02 -.440E+01   0.134E+03 -.535E+02 0.787E+01   -.162E+02 0.548E+01 -.280E+01
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   -.112E+03 0.451E+02 -.687E+01   0.132E+03 -.516E+02 0.103E+02   -.163E+02 0.531E+01 -.277E+01
   -.113E+03 0.483E+02 -.217E+01   0.134E+03 -.549E+02 0.557E+01   -.166E+02 0.545E+01 -.274E+01
   -.110E+03 0.450E+02 -.455E+01   0.130E+03 -.515E+02 0.789E+01   -.163E+02 0.533E+01 -.271E+01
   0.120E+03 -.500E+02 0.164E+02   -.141E+03 0.559E+02 -.189E+02   0.166E+02 -.487E+01 0.198E+01
   0.114E+03 -.384E+02 0.251E+01   -.134E+03 0.446E+02 -.561E+01   0.164E+02 -.506E+01 0.250E+01
   0.112E+03 -.436E+02 0.363E+01   -.132E+03 0.500E+02 -.689E+01   0.163E+02 -.525E+01 0.262E+01
   0.111E+03 -.466E+02 0.369E+01   -.131E+03 0.530E+02 -.701E+01   0.163E+02 -.525E+01 0.268E+01
   0.111E+03 -.465E+02 0.691E+01   -.131E+03 0.529E+02 -.103E+02   0.163E+02 -.523E+01 0.274E+01
   0.109E+03 -.417E+02 0.481E+00   -.129E+03 0.483E+02 -.434E+01   0.160E+02 -.546E+01 0.312E+01
   0.113E+03 -.438E+02 0.339E+01   -.133E+03 0.501E+02 -.659E+01   0.163E+02 -.516E+01 0.259E+01
   0.112E+03 -.495E+02 0.388E+01   -.132E+03 0.559E+02 -.747E+01   0.162E+02 -.527E+01 0.290E+01
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   -.756E+02 -.355E+02 0.772E+02   0.895E+02 0.424E+02 -.907E+02   -.113E+02 -.559E+01 0.110E+02
   -.787E+02 -.457E+02 0.841E+02   0.927E+02 0.516E+02 -.980E+02   -.113E+02 -.479E+01 0.113E+02
   -.779E+02 -.552E+02 0.764E+02   0.912E+02 0.619E+02 -.896E+02   -.108E+02 -.540E+01 0.107E+02
   -.757E+02 -.467E+02 0.763E+02   0.893E+02 0.531E+02 -.900E+02   -.111E+02 -.517E+01 0.111E+02
   -.735E+02 -.458E+02 0.763E+02   0.870E+02 0.524E+02 -.895E+02   -.110E+02 -.539E+01 0.107E+02
   -.745E+02 -.493E+02 0.786E+02   0.882E+02 0.561E+02 -.921E+02   -.111E+02 -.547E+01 0.109E+02
   0.781E+02 0.456E+02 -.769E+02   -.919E+02 -.519E+02 0.904E+02   0.112E+02 0.511E+01 -.110E+02
   0.854E+02 0.469E+02 -.746E+02   -.980E+02 -.538E+02 0.864E+02   0.102E+02 0.557E+01 -.955E+01
   0.745E+02 0.516E+02 -.773E+02   -.882E+02 -.579E+02 0.908E+02   0.111E+02 0.518E+01 -.110E+02
   0.747E+02 0.515E+02 -.767E+02   -.883E+02 -.584E+02 0.902E+02   0.111E+02 0.561E+01 -.110E+02
   0.750E+02 0.467E+02 -.780E+02   -.886E+02 -.531E+02 0.915E+02   0.111E+02 0.524E+01 -.109E+02
   0.604E+02 0.470E+02 -.814E+02   -.745E+02 -.535E+02 0.945E+02   0.115E+02 0.530E+01 -.107E+02
   0.763E+02 0.500E+02 -.778E+02   -.900E+02 -.564E+02 0.912E+02   0.111E+02 0.522E+01 -.109E+02
   0.766E+02 0.484E+02 -.775E+02   -.904E+02 -.551E+02 0.911E+02   0.111E+02 0.541E+01 -.110E+02
   -.295E+02 -.308E+02 -.134E+02   0.295E+02 0.294E+02 0.126E+02   0.158E+00 0.137E+01 0.876E+00
 -----------------------------------------------------------------------------------------------
   0.176E+01 -.243E+01 0.302E+01   -.114E-12 0.249E-13 -.753E-12   -.144E+01 0.222E+01 -.251E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60356      2.63977      4.98865         0.001930      0.000720     -0.001215
      1.59326     -1.05171     11.89608         0.000690     -0.001515      0.000770
      1.80000     10.14670      5.01596        -0.000588     -0.002387      0.001738
     -0.18774      6.46921     11.88414         0.002001      0.000116     -0.001622
     10.91308      2.61436      5.00931         0.000609      0.001364      0.000054
      8.92545     -1.03905     11.88166        -0.000531      0.000873     -0.000594
      9.10200     10.12021      5.01740        -0.000764      0.003291     -0.001025
      7.11915      6.48201     11.86602         0.001063      0.002364     -0.000309
     -0.05225      1.26608      1.86243        -0.000271     -0.001768      0.001517
     -2.02213     -2.40538      8.75786         0.000079     -0.000120      0.000709
     -1.86203      8.76509      1.86406         0.000310     -0.001628      0.001305
     -3.82596      5.12311      8.74951         0.000332     -0.002244      0.001612
      7.28013      1.24684      1.88891        -0.000024     -0.000859     -0.000075
      5.31452     -2.36666      8.72330         0.000818     -0.000315      0.000527
      5.48278      8.77774      1.86632         0.000065      0.000228      0.000833
      3.48543      5.12006      8.75472        -0.000461     -0.000839     -0.000060
      1.85972     -5.26992     12.34222        -0.003073      0.001877      0.005118
      2.04253      5.94982      5.45259        -0.000246     -0.001539      0.000853
      0.05921      2.29404     12.32543        -0.005638      0.002807     -0.001995
     11.18662     -1.58340      5.45402        -0.002746     -0.001579      0.001789
      9.17850     -5.23885     12.33088        -0.000993      0.001379      0.000858
      9.36995      5.94423      5.45245        -0.000128      0.000122     -0.001357
      7.37905      2.27744     12.33354        -0.004984     -0.000767      0.000205
     -0.30346      5.45388      1.42189         0.002673      0.000784      0.000391
     -2.27690      1.81464      8.31030         0.000263     -0.001819      0.002288
     -2.12231     12.95941      1.40590         0.003911     -0.000333      0.003340
     -4.10292      9.29592      8.31048        -0.001268      0.004234      0.003504
      7.01736      5.44715      1.43367         0.002509      0.000905      0.000141
      5.04305      1.78699      8.31066         0.007234      0.001435      0.003644
      5.22694     12.95941      1.42142         0.000417     -0.001795     -0.002220
      3.22483      9.34138      8.30398        -0.005446      0.002465      0.002306
      3.82983      5.38875      1.16237        -0.001350      0.003416      0.007693
      1.84955      1.73505      8.04882         0.000791     -0.002496     -0.005145
      2.03413     12.89041      1.13956         0.001207      0.002890     -0.001330
      0.02828      9.28586      8.04528        -0.003820     -0.005918     -0.007439
     11.15667      5.38592      1.16722        -0.001363     -0.001362     -0.000336
      9.19554      1.74234      8.06907        -0.004184      0.003877      0.000694
      9.34953     12.90999      1.15392         0.000832     -0.000677      0.003079
      7.36331      9.23909      8.06189         0.000117      0.004405      0.000878
     -0.29188     -1.50464      5.70895        -0.000606      0.001841      0.008689
     -2.28175     -5.16842     12.57134        -0.001855     -0.004316      0.000800
     -2.09137      6.01404      5.70972         0.002367     -0.001313      0.001278
     -4.08564      2.33587     12.58427         0.002093      0.003875     -0.004851
      7.11039     -1.50644      5.73026         0.003018     -0.001557     -0.004318
      5.04464     -5.17852     12.59702         0.000954      0.001425      0.003181
      5.22899      6.00022      5.71866        -0.000898      0.000491     -0.002471
      3.24573      2.34985     12.58472         0.011283      0.000140     -0.002093
      3.77003      2.41115      1.04501        -0.000339      0.000757      0.004710
      1.76845     -1.27362      8.00905        -0.002074      0.001676      0.000822
      1.97416      9.92128      1.05449         0.001764      0.002737      0.000093
     -0.00683      6.29398      7.93950        -0.000478     -0.001136     -0.001685
     11.10536      2.40206      1.06638         0.002638      0.002523      0.000960
      9.18596     -1.24081      7.96627        -0.000699      0.003390     -0.000228
      9.29995      9.92451      1.05962        -0.005130      0.003502      0.003850
      7.31851      6.26098      7.94497        -0.000342      0.000361      0.001819
     -0.23364      1.47911      5.81897        -0.006721     -0.000290      0.002526
     -2.22439     -2.18695     12.68687         0.000713      0.001094     -0.000289
     -2.05296      8.99729      5.81585         0.002133     -0.003952     -0.008874
     -4.02970      5.31233     12.68173         0.004193      0.002901     -0.000166
      7.10364      1.46741      5.83333        -0.000432      0.003130     -0.000235
      5.09554     -2.19451     12.70069        -0.000015      0.003471      0.000453
      5.27557      8.98666      5.82320        -0.001121      0.000156      0.000735
      3.29578      5.33202     12.68115         0.001581     -0.001443      0.002171
      3.64045     -0.21112      2.67322         0.007731     -0.002066      0.006990
      1.61274     -3.87159      9.63998        -0.002788     -0.000652      0.002210
      1.83862      7.31397      2.72314         0.000678     -0.003026      0.004462
     -0.13212      3.67674      9.60294        -0.001536      0.003455     -0.004349
     10.96236     -0.20980      2.72535         0.000036      0.000655     -0.001098
      8.99054     -3.85774      9.61602        -0.001609      0.000505     -0.000991
      9.16277      7.31253      2.72670        -0.004907     -0.000936      0.002174
      7.18233      3.64998      9.61614        -0.005137     -0.003239     -0.000284
     -0.09917      4.08985      4.15015        -0.001516     -0.001154      0.000908
     -2.08278      0.42612     11.02607        -0.005783      0.000324     -0.003892
     -1.96620     11.59518      4.11952         0.003636      0.008923     -0.007699
     -3.89041      7.92610     11.02773        -0.003056     -0.004410      0.002164
      7.22576      4.07964      4.15970        -0.000622     -0.001005     -0.001297
      5.23687      0.41624     11.03581        -0.000692     -0.003134     -0.001072
      5.46245     11.59062      4.14822         0.004173      0.002914     -0.001428
      3.43407      7.94526     11.02260         0.004562      0.001336      0.003227
     -1.80724     -1.94257      5.85750         0.001506     -0.003168     -0.004475
     -3.80242     -5.61222     12.70415        -0.000520      0.000652     -0.000169
     -3.61369      5.57452      5.83982        -0.002594     -0.000909      0.002322
     -5.60676      1.89438     12.71920         0.001113      0.004400      0.000857
      5.60548     -1.96586      5.91700        -0.002963     -0.002035      0.004039
      3.52676     -5.63349     12.73192         0.002618     -0.004181     -0.001781
      3.70556      5.56271      5.84544         0.002329     -0.000549     -0.001665
      1.72261      1.91568     12.71745        -0.002306     -0.001506     -0.000647
      5.35305      5.82631      1.03881        -0.001191      0.000584      0.000332
      3.37665      2.15552      7.91976        -0.001666      0.001122     -0.001755
      3.55956     13.31984      1.02461        -0.007904     -0.000247      0.002822
      1.55418      9.71977      7.92619         0.001407      0.002120      0.005371
     12.67922      5.82611      1.03602        -0.001395      0.000618      0.000341
     10.71018      2.20438      7.92731        -0.000440     -0.000348      0.000793
     10.87010     13.35267      1.01254         0.000481     -0.001007      0.001939
      8.88538      9.67031      7.91744         0.001734      0.002777     -0.001426
      3.87794      1.35055      2.25790         0.000800      0.008425      0.001311
      1.79365     -2.28811      9.26543         0.002096     -0.004569     -0.000431
      2.10204      8.86846      2.27730         0.000472      0.003902     -0.000805
      0.12490      5.23666      9.16191         0.000662     -0.007590      0.002657
     11.22198      1.35035      2.29291        -0.002524      0.001864     -0.000800
      9.29095     -2.30398      9.18333        -0.000633     -0.001108      0.004536
      9.41706      8.87056      2.28398         0.000968      0.002980     -0.000597
      7.44846      5.20289      9.16374        -0.004500      0.006961     -0.002901
     -0.36029      2.53388      4.59712         0.001351     -0.001073     -0.001435
     -2.33831     -1.13295     11.46294        -0.001605     -0.005178     -0.000562
     -2.20303     10.04352      4.58628        -0.002648     -0.006080      0.005050
     -4.16530      6.37171     11.46592         0.003748     -0.004144      0.001691
      6.97443      2.52496      4.61323        -0.002044      0.000090     -0.000102
      4.97238     -1.13914     11.47907        -0.001420      0.002288     -0.002002
      5.17953     10.03822      4.59469        -0.001271     -0.000883     -0.001059
      3.17214      6.38396     11.45438         0.000311     -0.000746     -0.003360
      5.02600      2.31674      0.09399         0.001467     -0.001671     -0.002458
      3.08973     -1.44245      7.15507         0.002271     -0.004029      0.001201
      3.22135      9.85403      0.08527        -0.001216      0.001820      0.000196
      1.23987      6.21851      6.96983         0.001045      0.000273     -0.004269
     12.35452      2.31561      0.09975        -0.002199      0.001843      0.001121
     10.42692     -1.32345      6.99298         0.001915      0.001601     -0.000494
     10.54942      9.83867      0.09588         0.006791      0.000476     -0.003508
      8.56244      6.19506      6.97115        -0.004070      0.000662      0.003100
     -1.47807      1.55583      6.78993         0.007480     -0.000520     -0.007968
     -3.46985     -2.10513     13.65840        -0.000026      0.001162      0.003857
     -3.29549      9.06247      6.79022        -0.003956     -0.001495     -0.000923
     -5.26857      5.39377     13.65955         0.002421     -0.000881      0.004248
      5.84902      1.52851      6.79325         0.001049      0.002833     -0.003479
      3.85298     -2.11362     13.67445        -0.002602     -0.002027     -0.002138
      4.01585      9.07726      6.77596        -0.000484     -0.002178      0.003479
      2.05067      5.40895     13.65231        -0.004582     -0.003643     -0.000917
      4.84919     -1.08343      2.04297         0.001908     -0.001861      0.004217
      2.83710     -4.71156      8.97596        -0.004859      0.007955      0.005754
      3.04778      6.42763      2.09852         0.000250     -0.002225      0.000883
      1.07928      2.79127      8.97832         0.003295     -0.000817     -0.002936
     12.17515     -1.08720      2.09557         0.004167     -0.000195     -0.000071
     10.19762     -4.76044      9.01137         0.001033      0.000053      0.001865
     10.37497      6.42908      2.10166         0.003470      0.000416     -0.001406
      8.40194      2.76217      9.01586         0.005573     -0.002756     -0.005652
     -1.31066      4.97775      4.76823         0.000093     -0.001686     -0.004335
     -3.30383      1.29546     11.65046         0.000812     -0.000584      0.001484
      0.44110     -2.54381      4.73605         0.001566     -0.007023     -0.002366
     -5.09687      8.82457     11.64250         0.001623     -0.001802     -0.004143
      6.01017      4.96108      4.78052         0.001398     -0.000667      0.000949
      4.02478      1.30483     11.65227        -0.000343      0.000061      0.003671
      4.27480     12.49928      4.77335         0.000077      0.004844     -0.000157
      2.22509      8.82328     11.65654         0.000222     -0.001170      0.000021
      3.79269     -0.23183      4.26360         0.001545      0.001567     -0.010421
      1.73065     -3.95035     11.22441        -0.001700      0.001797     -0.006471
      1.93446      7.26555      4.31490         0.001179      0.000493     -0.003147
     -0.03969      3.61843     11.19440         0.003062     -0.001729      0.001982
     11.05482     -0.26872      4.31690         0.000561     -0.000204      0.001889
      9.05898     -3.91180     11.20868         0.000639     -0.000304     -0.002880
      9.25836      7.26345      4.31872         0.000288      0.000712     -0.003043
      7.26046      3.60393     11.20870         0.001126     -0.003215     -0.002653
     -0.18838      4.13545      2.55777        -0.002218      0.002315     -0.000373
     -2.16791      0.48810      9.43492        -0.000080     -0.002987      0.001127
     -2.04662     11.62859      2.52909         0.001711      0.001179      0.000930
     -3.97914      7.97101      9.43549         0.000614      0.000494     -0.000300
      7.12550      4.12706      2.56812         0.002604     -0.000310     -0.000113
      5.15310      0.46974      9.44448         0.003418     -0.001404      0.001272
      5.36294     11.64066      2.55589        -0.000624      0.005730      0.000893
      3.33956      8.01565      9.43214         0.000770     -0.000912     -0.005169
      3.67809      3.87821      1.72362         0.002144      0.000070      0.001433
      1.67659      0.22694      8.61230        -0.000070      0.003772      0.004733
      1.87115     11.39169      1.72811        -0.000695     -0.000916     -0.001833
     -0.11909      7.76958      8.60089         0.003572     -0.002692     -0.004004
     11.01092      3.87576      1.73342         0.000591     -0.003612     -0.000458
      9.08568      0.23003      8.63615        -0.005850      0.007020      0.003815
      9.20301     11.40043      1.72004         0.001071     -0.000606     -0.001872
      7.21397      7.72809      8.62386        -0.001295     -0.001752     -0.001276
     -0.13401      0.00638      5.15127        -0.003817     -0.001994      0.001359
     -2.13379     -3.65687     12.01085        -0.001821      0.004343     -0.001096
     -1.94110      7.52543      5.14856        -0.001070      0.000621      0.000184
     -3.94317      3.84221     12.00944         0.000550     -0.001401      0.004263
      7.23133      0.00266      5.15612         0.001300     -0.002358      0.000926
      5.18530     -3.66784     12.03431        -0.002034     -0.004803     -0.000946
      5.37597      7.51204      5.16022        -0.002380      0.000321      0.001185
      3.39901      3.85847     12.01604        -0.004770      0.001097     -0.002658
      1.30816      4.55076      4.72739        -0.002437     -0.001294     -0.000996
     -0.67942      0.89582     11.60461         0.003613      0.000297     -0.000708
     -0.56176     12.07227      4.69349        -0.009862     -0.008690     -0.002735
     -2.48064      8.37138     11.61290        -0.003754     -0.002981     -0.003279
      8.63486      4.54649      4.72648         0.002734      0.001099     -0.002053
      6.64398      0.87711     11.61283         0.004223      0.004860      0.003688
      6.87376     12.04075      4.72655        -0.004511      0.002851     -0.000123
      4.84259      8.40085     11.60127        -0.002205     -0.001071     -0.001167
      2.22380     -0.68716      2.13975        -0.007213     -0.002873     -0.003242
      0.21367     -4.34815      9.05927        -0.003155     -0.002356      0.002114
      0.42978      6.85248      2.15003        -0.001334     -0.003136     -0.004270
     -1.54042      3.21365      9.03150         0.002422      0.001264      0.002298
      9.55567     -0.67328      2.14717        -0.000490      0.003888     -0.000885
      7.58471     -4.30247      9.02116        -0.002103     -0.003575     -0.002329
      7.75350      6.84614      2.15844         0.004651     -0.000344      0.002111
      5.77850      3.18783      9.03156         0.000766     -0.000582      0.004156
      1.16920      1.77104      6.57555         0.004303     -0.003778     -0.002508
     -0.82401     -1.89150     13.44882        -0.002880      0.001568     -0.001700
     -0.65339      9.31357      6.56967         0.003329      0.002312      0.008163
     -2.61752      5.59786     13.42504        -0.004029     -0.000800      0.002041
      8.49626      1.77114      6.60476         0.006088      0.002332      0.003016
      6.49828     -1.89672     13.45647         0.000242      0.003040      0.001173
      6.66750      9.27696      6.59743        -0.005668     -0.001532      0.000810
      4.69160      5.63668     13.44328         0.000767     -0.001256     -0.000279
      2.37190      2.11695      0.28398        -0.001167     -0.000346      0.000142
      0.41659     -1.55700      7.16606         0.002531     -0.002457     -0.003349
      0.57453      9.62120      0.29523        -0.000206      0.002776     -0.003805
     -1.40380      5.98191      7.17935         0.002969      0.000030     -0.002631
      9.70623      2.10283      0.30673        -0.000366     -0.000991     -0.002467
      7.80197     -1.52910      7.19313        -0.001875      0.000520     -0.003676
      7.90086      9.62778      0.29747         0.002096     -0.001361      0.003957
      5.91631      5.96427      7.18807         0.006528      0.002014      0.002141
      3.84805     -1.55939      5.49134         0.002936      0.002469      0.004171
 -----------------------------------------------------------------------------------
    total drift:                                0.021189      0.099033      0.073089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84878883 eV

  energy  without entropy=    -2156.84878883  energy(sigma->0) =    -2156.84878883

 d Force = 0.5340188E-05[ 0.484E-06, 0.102E-04]  d Energy = 0.7484384E-05-0.214E-05
 d Force = 0.2606515E+00[ 0.261E+00, 0.261E+00]  d Ewald  = 0.2606519E+00-0.449E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.5778: real time      1.5842


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      5.5604: real time      6.7992
    FEWALD:  cpu time      0.0109: real time      0.0109
    ORTHCH:  cpu time      0.6849: real time      0.6881
    POTLOK:  cpu time      1.5775: real time      1.5846
    EDDIAG:  cpu time    118.7719: real time    119.4118
    CHARGE:  cpu time      3.3852: real time      3.4013
 writing wavefunctions
     LOOP+:  cpu time   1990.8469: real time   2008.0479


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      1.9959: real time      2.0051
    SETDIJ:  cpu time      1.9932: real time      2.0026
    TRIAL :  cpu time     98.7214: real time     99.2638
    CORREC:  cpu time     84.0147: real time     84.4564
    CHARGE:  cpu time      0.2247: real time      0.2257
    --------------------------------------------
      LOOP:  cpu time    186.9656: real time    187.9696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7701669E-02  (-0.6495734E-02)
 number of electron    1125.0000006 magnetization       3.0000002
 augmentation part      144.4787692 magnetization       2.2103502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42067.74995303
  -Hartree energ DENC   =    -27403.93472394
  -exchange      EXHF   =      4799.25447219
  -V(xc)+E(xc)   XCENC  =      1949.74771287
  PAW double counting   =    317082.78908278  -316252.23139545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.10017238
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84108680 eV

  energy without entropy =    -2156.84108680  energy(sigma->0) =    -2156.84108680
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0548
    SETDIJ:  cpu time      1.5229: real time      1.5292
    TRIAL :  cpu time     83.3828: real time     83.7883
    CORREC:  cpu time     84.0221: real time     84.4502
    CHARGE:  cpu time      0.2234: real time      0.2244
    --------------------------------------------
      LOOP:  cpu time    169.2067: real time    170.0661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6495720E-02  (-0.1048807E-02)
 number of electron    1125.0000006 magnetization       3.0000002
 augmentation part      144.4792012 magnetization       2.2103314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42067.74995303
  -Hartree energ DENC   =    -27403.30240109
  -exchange      EXHF   =      4799.24562378
  -V(xc)+E(xc)   XCENC  =      1949.74311873
  PAW double counting   =    317075.97482000  -316245.42057266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.72210841
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84758252 eV

  energy without entropy =    -2156.84758252  energy(sigma->0) =    -2156.84758252
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0541: real time      0.0545
    SETDIJ:  cpu time      1.5218: real time      1.5281
    TRIAL :  cpu time     83.3931: real time     83.8501
    CORREC:  cpu time     83.6588: real time     84.0789
    CHARGE:  cpu time      0.2235: real time      0.2245
    --------------------------------------------
      LOOP:  cpu time    168.8633: real time    169.7511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1048807E-02  (-0.1795923E-03)
 number of electron    1125.0000006 magnetization       3.0000002
 augmentation part      144.4792115 magnetization       2.2103478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42067.74995303
  -Hartree energ DENC   =    -27403.51195361
  -exchange      EXHF   =      4799.25476889
  -V(xc)+E(xc)   XCENC  =      1949.74820676
  PAW double counting   =    317071.37254682  -316240.81857560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.52756173
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84863133 eV

  energy without entropy =    -2156.84863133  energy(sigma->0) =    -2156.84863133
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0542: real time      0.0545
    SETDIJ:  cpu time      1.5222: real time      1.5286
    TRIAL :  cpu time     83.4500: real time     83.8730
    CORREC:  cpu time     83.4031: real time     83.8234
    CHARGE:  cpu time      0.2222: real time      0.2233
    --------------------------------------------
      LOOP:  cpu time    168.6638: real time    169.5178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1795917E-03  (-0.3795744E-04)
 number of electron    1125.0000006 magnetization       3.0000002
 augmentation part      144.4790659 magnetization       2.2103074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42067.74995303
  -Hartree energ DENC   =    -27403.55952216
  -exchange      EXHF   =      4799.25264771
  -V(xc)+E(xc)   XCENC  =      1949.74750266
  PAW double counting   =    317069.72138513  -316239.17054204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.47421935
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84881092 eV

  energy without entropy =    -2156.84881092  energy(sigma->0) =    -2156.84881092
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0543: real time      0.0546
    SETDIJ:  cpu time      1.5228: real time      1.5293
    TRIAL :  cpu time     83.3760: real time     83.7851
    CORREC:  cpu time     83.7859: real time     84.2075
    CHARGE:  cpu time      0.2231: real time      0.2241
    --------------------------------------------
      LOOP:  cpu time    168.9738: real time    169.8148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3795714E-04  (-0.9066935E-05)
 number of electron    1125.0000006 magnetization       3.0000002
 augmentation part      144.4791381 magnetization       2.2103198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42067.74995303
  -Hartree energ DENC   =    -27403.53658639
  -exchange      EXHF   =      4799.25074931
  -V(xc)+E(xc)   XCENC  =      1949.74659264
  PAW double counting   =    317069.91480193  -316239.36233032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.49601317
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84884888 eV

  energy without entropy =    -2156.84884888  energy(sigma->0) =    -2156.84884888
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0553
    SETDIJ:  cpu time      1.5207: real time      1.5289
    TRIAL :  cpu time     84.0842: real time     84.5119
    CORREC:  cpu time     83.6613: real time     84.0882
    CHARGE:  cpu time      0.2217: real time      0.2231
    --------------------------------------------
      LOOP:  cpu time    169.5548: real time    170.4219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9067235E-05  (-0.2876894E-05)
 number of electron    1125.0000006 magnetization       3.0000002
 augmentation part      144.4791766 magnetization       2.2103220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42067.74995303
  -Hartree energ DENC   =    -27403.53509797
  -exchange      EXHF   =      4799.25093964
  -V(xc)+E(xc)   XCENC  =      1949.74674946
  PAW double counting   =    317070.63754431  -316240.08573415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.49719635
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84885794 eV

  energy without entropy =    -2156.84885794  energy(sigma->0) =    -2156.84885794
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0547
    SETDIJ:  cpu time      1.5216: real time      1.5281
    TRIAL :  cpu time     83.3310: real time     83.7423
    CORREC:  cpu time     83.6723: real time     84.1197
    CHARGE:  cpu time      0.2219: real time      0.2230
    --------------------------------------------
      LOOP:  cpu time    168.8127: real time    169.6823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2876994E-05  (-0.1313878E-05)
 number of electron    1125.0000006 magnetization       3.0000002
 augmentation part      144.4791793 magnetization       2.2103192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42067.74995303
  -Hartree energ DENC   =    -27403.54387005
  -exchange      EXHF   =      4799.25164851
  -V(xc)+E(xc)   XCENC  =      1949.74711931
  PAW double counting   =    317070.87445109  -316240.32261802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.48952879
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84886082 eV

  energy without entropy =    -2156.84886082  energy(sigma->0) =    -2156.84886082
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0546: real time      0.0549
    SETDIJ:  cpu time      1.5221: real time      1.5279
    TRIAL :  cpu time     83.2566: real time     83.7369
    CORREC:  cpu time     83.4638: real time     83.9683
    CHARGE:  cpu time      0.2295: real time      0.2307
    --------------------------------------------
      LOOP:  cpu time    168.5276: real time    169.5320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1313867E-05  (-0.6668115E-06)
 number of electron    1125.0000006 magnetization       3.0000002
 augmentation part      144.4791795 magnetization       2.2103200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42067.74995303
  -Hartree energ DENC   =    -27403.54563239
  -exchange      EXHF   =      4799.25164100
  -V(xc)+E(xc)   XCENC  =      1949.74712139
  PAW double counting   =    317070.74338277  -316240.19142509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.48788694
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84886214 eV

  energy without entropy =    -2156.84886214  energy(sigma->0) =    -2156.84886214
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0536: real time      0.0539
    SETDIJ:  cpu time      1.5218: real time      1.5282
    TRIAL :  cpu time     83.3246: real time     83.7474
    CORREC:  cpu time     84.0498: real time     84.5059
    EDDIAG:  cpu time     81.7763: real time     82.2154
    CHARGE:  cpu time      0.2619: real time      0.2632
    --------------------------------------------
      LOOP:  cpu time    250.9993: real time    252.3281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6670361E-06  (-0.3132351E-06)
 number of electron    1125.0000006 magnetization       3.0000002
 augmentation part      144.4791801 magnetization       2.2103207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42067.74995303
  -Hartree energ DENC   =    -27403.54438143
  -exchange      EXHF   =      4799.25151473
  -V(xc)+E(xc)   XCENC  =      1949.74702082
  PAW double counting   =    317070.48802269  -316239.93620252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.48867208
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84886280 eV

  energy without entropy =    -2156.84886280  energy(sigma->0) =    -2156.84886280
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8828


 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  -6.4508       2  -6.3481       3  -6.4340       4  -6.3646       5  -6.4147
       6  -6.3720       7  -6.3751       8  -6.3863       9  -6.4148      10  -6.3631
      11  -6.3869      12  -6.3639      13  -6.4138      14  -6.1815      15  -6.3970
      16  -6.4146      17 -69.3436      18 -69.4035      19 -69.3954      20 -69.3627
      21 -69.3967      22 -69.4026      23 -69.3820      24 -69.4136      25 -69.3872
      26 -69.4089      27 -69.3705      28 -69.4010      29 -69.3857      30 -69.4185
      31 -69.4243      32 -84.0317      33 -84.0460      34 -84.0271      35 -84.0449
      36 -84.0302      37 -84.0167      38 -84.0206      39 -84.0071      40 -84.0126
      41 -84.0302      42 -84.0244      43 -84.0149      44 -83.8768      45 -84.0179
      46 -84.0344      47 -84.0177      48 -83.9906      49 -83.9716      50 -84.0164
      51 -84.0291      52 -84.0241      53 -83.9586      54 -84.0100      55 -84.0215
      56 -84.0266      57 -84.0270      58 -84.0350      59 -84.0103      60 -84.0066
      61 -84.0001      62 -84.0256      63 -84.0175      64 -83.6900      65 -83.6324
      66 -83.6817      67 -83.6943      68 -83.6862      69 -83.6775      70 -83.6876
      71 -83.6728      72 -83.6876      73 -83.6662      74 -83.7041      75 -83.6864
      76 -83.6880      77 -83.6605      78 -83.6799      79 -83.6795      80 -64.7130
      81 -64.7603      82 -64.7558      83 -64.7529      84 -64.6469      85 -64.7615
      86 -64.7702      87 -64.7487      88 -64.7642      89 -64.7607      90 -64.7669
      91 -64.7484      92 -64.7605      93 -64.7524      94 -64.7587      95 -64.7425
      96 -65.5751      97 -65.5353      98 -65.5687      99 -65.5797     100 -65.5705
     101 -65.5679     102 -65.5658     103 -65.5711     104 -65.5762     105 -65.5613
     106 -65.6185     107 -65.5652     108 -65.5719     109 -65.5447     110 -65.5764
     111 -65.5776     112 -64.6393     113 -64.7036     114 -64.6444     115 -64.6420
     116 -64.6560     117 -64.6241     118 -64.6326     119 -64.6524     120 -64.6524
     121 -64.6534     122 -64.6511     123 -64.6513     124 -64.6381     125 -64.6277
     126 -64.6532     127 -64.6439     128 -65.4816     129 -65.4358     130 -65.4523
     131 -65.4607     132 -65.4450     133 -65.4353     134 -65.4518     135 -65.4370
     136 -65.4458     137 -65.4396     138 -65.4790     139 -65.4556     140 -65.4603
     141 -65.4353     142 -65.4212     143 -65.4388     144 -64.7036     145 -64.3767
     146 -64.4253     147 -64.4278     148 -64.4295     149 -64.4091     150 -64.4230
     151 -64.4127     152 -64.4269     153 -64.4097     154 -64.4655     155 -64.4224
     156 -64.4267     157 -64.3982     158 -64.4377     159 -64.4183     160 -65.4554
     161 -65.4701     162 -65.4438     163 -65.4321     164 -65.4412     165 -65.4354
     166 -65.4305     167 -65.4380     168 -65.4654     169 -65.4397     170 -65.4390
     171 -65.4290     172 -65.4079     173 -65.4184     174 -65.4461     175 -65.4372
     176 -64.3995     177 -64.3854     178 -64.6887     179 -64.4034     180 -64.3995
     181 -64.3804     182 -64.4046     183 -64.3933     184 -64.4569     185 -64.3723
     186 -64.3958     187 -64.3930     188 -64.4004     189 -64.3881     190 -64.3944
     191 -64.3879     192 -65.5365     193 -65.5341     194 -65.5218     195 -65.5250
     196 -65.5251     197 -65.5119     198 -65.5258     199 -65.5184     200 -65.5319
     201 -65.5694     202 -65.5257     203 -65.5180     204 -65.5227     205 -65.4518
     206 -65.5172     207 -65.5313     208 -41.6554



 E-fermi :  -0.8669     XC(G=0):  -6.7119     alpha+bet : -9.1957

 Fermi energy:        -1.5397499873

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7903      1.00000
      2     -23.7646      1.00000
      3     -23.7541      1.00000
      4     -23.7509      1.00000
      5     -23.6382      1.00000
      6     -23.6283      1.00000
      7     -23.6148      1.00000
      8     -23.6130      1.00000
      9     -23.3737      1.00000
     10     -23.3438      1.00000
     11     -23.3366      1.00000
     12     -23.3184      1.00000
     13     -23.3050      1.00000
     14     -23.2864      1.00000
     15     -23.2720      1.00000
     16     -23.2535      1.00000
     17     -23.0711      1.00000
     18     -23.0464      1.00000
     19     -23.0329      1.00000
     20     -23.0206      1.00000
     21     -23.0187      1.00000
     22     -23.0130      1.00000
     23     -23.0003      1.00000
     24     -22.9962      1.00000
     25     -22.9922      1.00000
     26     -22.9802      1.00000
     27     -22.9618      1.00000
     28     -22.9586      1.00000
     29     -22.6272      1.00000
     30     -22.5929      1.00000
     31     -22.5764      1.00000
     32     -22.5553      1.00000
     33     -22.4579      1.00000
     34     -22.3885      1.00000
     35     -22.3723      1.00000
     36     -22.3582      1.00000
     37     -22.3513      1.00000
     38     -22.3307      1.00000
     39     -22.3168      1.00000
     40     -22.3108      1.00000
     41     -22.2999      1.00000
     42     -22.2985      1.00000
     43     -22.2796      1.00000
     44     -22.2689      1.00000
     45     -21.8526      1.00000
     46     -21.8508      1.00000
     47     -21.8320      1.00000
     48     -21.8285      1.00000
     49     -21.8259      1.00000
     50     -21.8246      1.00000
     51     -21.8224      1.00000
     52     -21.8185      1.00000
     53     -21.8158      1.00000
     54     -21.8125      1.00000
     55     -21.8114      1.00000
     56     -21.8100      1.00000
     57     -21.8034      1.00000
     58     -21.8014      1.00000
     59     -21.7995      1.00000
     60     -21.7975      1.00000
     61     -21.7959      1.00000
     62     -21.7931      1.00000
     63     -21.7840      1.00000
     64     -21.7803      1.00000
     65     -21.7396      1.00000
     66     -21.5479      1.00000
     67     -21.5058      1.00000
     68     -21.4903      1.00000
     69     -21.4874      1.00000
     70     -21.4685      1.00000
     71     -21.4146      1.00000
     72     -21.4050      1.00000
     73     -21.3930      1.00000
     74     -21.3738      1.00000
     75     -21.3720      1.00000
     76     -21.3615      1.00000
     77     -21.3573      1.00000
     78     -21.3542      1.00000
     79     -21.3488      1.00000
     80     -21.2652      1.00000
     81     -21.2345      1.00000
     82     -21.1780      1.00000
     83     -21.1396      1.00000
     84     -21.1217      1.00000
     85     -21.1012      1.00000
     86     -21.0970      1.00000
     87     -21.0804      1.00000
     88     -21.0616      1.00000
     89     -21.0599      1.00000
     90     -21.0447      1.00000
     91     -21.0361      1.00000
     92     -21.0187      1.00000
     93     -21.0055      1.00000
     94     -20.9969      1.00000
     95     -20.9911      1.00000
     96     -20.9878      1.00000
     97     -20.9833      1.00000
     98     -20.9769      1.00000
     99     -20.9627      1.00000
    100     -20.9520      1.00000
    101     -20.9514      1.00000
    102     -20.9452      1.00000
    103     -20.9389      1.00000
    104     -20.9353      1.00000
    105     -20.9312      1.00000
    106     -20.9284      1.00000
    107     -20.9218      1.00000
    108     -20.9209      1.00000
    109     -20.9012      1.00000
    110     -20.8965      1.00000
    111     -20.8851      1.00000
    112     -20.8579      1.00000
    113     -20.7670      1.00000
    114     -20.7465      1.00000
    115     -20.7401      1.00000
    116     -20.7337      1.00000
    117     -20.7277      1.00000
    118     -20.7209      1.00000
    119     -20.7174      1.00000
    120     -20.7111      1.00000
    121     -20.6354      1.00000
    122     -20.5574      1.00000
    123     -20.5519      1.00000
    124     -20.5511      1.00000
    125     -20.5496      1.00000
    126     -20.5452      1.00000
    127     -20.5421      1.00000
    128     -20.5376      1.00000
    129     -13.7380      1.00000
    130     -13.7167      1.00000
    131     -13.7142      1.00000
    132     -13.7072      1.00000
    133     -13.7037      1.00000
    134     -13.7023      1.00000
    135     -13.6973      1.00000
    136     -13.6959      1.00000
    137     -13.6875      1.00000
    138     -13.6837      1.00000
    139     -13.6798      1.00000
    140     -13.6786      1.00000
    141     -13.6779      1.00000
    142     -13.6779      1.00000
    143     -13.6755      1.00000
    144     -13.6674      1.00000
    145     -13.6660      1.00000
    146     -13.6655      1.00000
    147     -13.6645      1.00000
    148     -13.6604      1.00000
    149     -13.6573      1.00000
    150     -13.6557      1.00000
    151     -13.6532      1.00000
    152     -13.6520      1.00000
    153     -13.6503      1.00000
    154     -13.6450      1.00000
    155     -13.6393      1.00000
    156     -13.6372      1.00000
    157     -13.6359      1.00000
    158     -13.6327      1.00000
    159     -13.6323      1.00000
    160     -13.6315      1.00000
    161     -13.6301      1.00000
    162     -13.6285      1.00000
    163     -13.6267      1.00000
    164     -13.6171      1.00000
    165     -13.6150      1.00000
    166     -13.6060      1.00000
    167     -13.6032      1.00000
    168     -13.5936      1.00000
    169     -13.5888      1.00000
    170     -13.5868      1.00000
    171     -13.5817      1.00000
    172     -13.5790      1.00000
    173     -13.5706      1.00000
    174     -13.4826      1.00000
    175     -13.4600      1.00000
    176     -13.4128      1.00000
    177     -11.7985      1.00000
    178     -11.6843      1.00000
    179     -11.6179      1.00000
    180     -11.5813      1.00000
    181     -11.1983      1.00000
    182     -11.1932      1.00000
    183     -11.0758      1.00000
    184     -11.0636      1.00000
    185     -11.0230      1.00000
    186     -10.9474      1.00000
    187     -10.9411      1.00000
    188     -10.8995      1.00000
    189     -10.8941      1.00000
    190     -10.8334      1.00000
    191     -10.7959      1.00000
    192     -10.7380      1.00000
    193     -10.3978      1.00000
    194     -10.3650      1.00000
    195     -10.3159      1.00000
    196     -10.3016      1.00000
    197     -10.2629      1.00000
    198     -10.2245      1.00000
    199     -10.1814      1.00000
    200     -10.1524      1.00000
    201     -10.0732      1.00000
    202     -10.0479      1.00000
    203     -10.0209      1.00000
    204     -10.0105      1.00000
    205      -9.4648      1.00000
    206      -9.2808      1.00000
    207      -9.1643      1.00000
    208      -9.1462      1.00000
    209      -9.1264      1.00000
    210      -9.1103      1.00000
    211      -9.0942      1.00000
    212      -9.0826      1.00000
    213      -9.0711      1.00000
    214      -9.0298      1.00000
    215      -9.0083      1.00000
    216      -8.9010      1.00000
    217      -8.8647      1.00000
    218      -8.7176      1.00000
    219      -8.6609      1.00000
    220      -8.6308      1.00000
    221      -8.5027      1.00000
    222      -8.4150      1.00000
    223      -8.3089      1.00000
    224      -8.2617      1.00000
    225      -8.2383      1.00000
    226      -8.2309      1.00000
    227      -8.2153      1.00000
    228      -8.2131      1.00000
    229      -8.1944      1.00000
    230      -8.1929      1.00000
    231      -8.1815      1.00000
    232      -8.1541      1.00000
    233      -8.1219      1.00000
    234      -8.1049      1.00000
    235      -8.0887      1.00000
    236      -8.0739      1.00000
    237      -8.0493      1.00000
    238      -8.0321      1.00000
    239      -8.0247      1.00000
    240      -8.0057      1.00000
    241      -7.9817      1.00000
    242      -7.9613      1.00000
    243      -7.9419      1.00000
    244      -7.9119      1.00000
    245      -7.8550      1.00000
    246      -7.8397      1.00000
    247      -7.8305      1.00000
    248      -7.7970      1.00000
    249      -7.7790      1.00000
    250      -7.7631      1.00000
    251      -7.7560      1.00000
    252      -7.7016      1.00000
    253      -7.6842      1.00000
    254      -7.6662      1.00000
    255      -7.6568      1.00000
    256      -7.6346      1.00000
    257      -7.5834      1.00000
    258      -7.3019      1.00000
    259      -7.1089      1.00000
    260      -7.0386      1.00000
    261      -7.0299      1.00000
    262      -7.0228      1.00000
    263      -7.0097      1.00000
    264      -7.0043      1.00000
    265      -6.9882      1.00000
    266      -6.9806      1.00000
    267      -6.9716      1.00000
    268      -6.9701      1.00000
    269      -6.9501      1.00000
    270      -6.8860      1.00000
    271      -6.8787      1.00000
    272      -6.8383      1.00000
    273      -6.8301      1.00000
    274      -6.8240      1.00000
    275      -6.8181      1.00000
    276      -6.8132      1.00000
    277      -6.8033      1.00000
    278      -6.7716      1.00000
    279      -6.7472      1.00000
    280      -6.6831      1.00000
    281      -6.6710      1.00000
    282      -6.6636      1.00000
    283      -6.6563      1.00000
    284      -6.6498      1.00000
    285      -6.6266      1.00000
    286      -6.6146      1.00000
    287      -6.6000      1.00000
    288      -6.5484      1.00000
    289      -6.5311      1.00000
    290      -6.5244      1.00000
    291      -6.5017      1.00000
    292      -6.4924      1.00000
    293      -6.4904      1.00000
    294      -6.4556      1.00000
    295      -6.4272      1.00000
    296      -6.4218      1.00000
    297      -6.4010      1.00000
    298      -6.3749      1.00000
    299      -6.3711      1.00000
    300      -6.3465      1.00000
    301      -6.3351      1.00000
    302      -6.3314      1.00000
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    304      -6.2747      1.00000
    305      -6.2380      1.00000
    306      -6.2076      1.00000
    307      -6.1265      1.00000
    308      -6.1124      1.00000
    309      -6.0872      1.00000
    310      -6.0061      1.00000
    311      -5.9955      1.00000
    312      -5.9851      1.00000
    313      -5.9734      1.00000
    314      -5.9490      1.00000
    315      -5.8029      1.00000
    316      -5.7607      1.00000
    317      -5.6926      1.00000
    318      -5.6613      1.00000
    319      -5.6358      1.00000
    320      -5.6313      1.00000
    321      -5.6066      1.00000
    322      -5.5958      1.00000
    323      -5.5770      1.00000
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    485      -3.1812      1.00000
    486      -3.1709      1.00000
    487      -3.1527      1.00000
    488      -3.1391      1.00000
    489      -3.1121      1.00000
    490      -3.0938      1.00000
    491      -3.0805      1.00000
    492      -3.0763      1.00000
    493      -3.0749      1.00000
    494      -3.0626      1.00000
    495      -3.0501      1.00000
    496      -3.0382      1.00000
    497      -3.0345      1.00000
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    499      -3.0073      1.00000
    500      -2.9822      1.00000
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    728      11.4037      0.00000
    729      11.4090      0.00000
    730      11.4370      0.00000
    731      11.4753      0.00000
    732      11.4853      0.00000
    733      11.4959      0.00000
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    736      11.5576      0.00000
    737      11.5721      0.00000
    738      11.5794      0.00000
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    765      11.9454      0.00000
    766      11.9740      0.00000
    767      11.9945      0.00000
    768      12.0051      0.00000
 Fermi energy:        -0.8669384035

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7895      1.00000
      2     -23.7636      1.00000
      3     -23.7526      1.00000
      4     -23.7506      1.00000
      5     -23.6381      1.00000
      6     -23.6269      1.00000
      7     -23.6144      1.00000
      8     -23.6115      1.00000
      9     -23.3723      1.00000
     10     -23.3427      1.00000
     11     -23.3352      1.00000
     12     -23.3178      1.00000
     13     -23.3036      1.00000
     14     -23.2849      1.00000
     15     -23.2709      1.00000
     16     -23.2526      1.00000
     17     -23.0692      1.00000
     18     -23.0458      1.00000
     19     -23.0308      1.00000
     20     -23.0202      1.00000
     21     -23.0182      1.00000
     22     -23.0127      1.00000
     23     -22.9993      1.00000
     24     -22.9953      1.00000
     25     -22.9918      1.00000
     26     -22.9782      1.00000
     27     -22.9612      1.00000
     28     -22.9561      1.00000
     29     -22.6252      1.00000
     30     -22.5919      1.00000
     31     -22.5742      1.00000
     32     -22.5548      1.00000
     33     -22.4564      1.00000
     34     -22.3874      1.00000
     35     -22.3708      1.00000
     36     -22.3578      1.00000
     37     -22.3495      1.00000
     38     -22.3296      1.00000
     39     -22.3155      1.00000
     40     -22.3093      1.00000
     41     -22.2992      1.00000
     42     -22.2974      1.00000
     43     -22.2782      1.00000
     44     -22.2676      1.00000
     45     -21.8529      1.00000
     46     -21.8503      1.00000
     47     -21.8332      1.00000
     48     -21.8284      1.00000
     49     -21.8259      1.00000
     50     -21.8238      1.00000
     51     -21.8222      1.00000
     52     -21.8184      1.00000
     53     -21.8156      1.00000
     54     -21.8125      1.00000
     55     -21.8113      1.00000
     56     -21.8099      1.00000
     57     -21.8034      1.00000
     58     -21.8013      1.00000
     59     -21.7992      1.00000
     60     -21.7974      1.00000
     61     -21.7954      1.00000
     62     -21.7922      1.00000
     63     -21.7827      1.00000
     64     -21.7801      1.00000
     65     -21.7368      1.00000
     66     -21.5460      1.00000
     67     -21.5049      1.00000
     68     -21.4891      1.00000
     69     -21.4853      1.00000
     70     -21.4670      1.00000
     71     -21.4139      1.00000
     72     -21.4043      1.00000
     73     -21.3923      1.00000
     74     -21.3736      1.00000
     75     -21.3715      1.00000
     76     -21.3613      1.00000
     77     -21.3572      1.00000
     78     -21.3539      1.00000
     79     -21.3487      1.00000
     80     -21.2590      1.00000
     81     -21.2207      1.00000
     82     -21.1528      1.00000
     83     -21.1357      1.00000
     84     -21.1192      1.00000
     85     -21.0938      1.00000
     86     -21.0820      1.00000
     87     -21.0711      1.00000
     88     -21.0549      1.00000
     89     -21.0515      1.00000
     90     -21.0372      1.00000
     91     -21.0160      1.00000
     92     -21.0077      1.00000
     93     -21.0013      1.00000
     94     -20.9941      1.00000
     95     -20.9857      1.00000
     96     -20.9836      1.00000
     97     -20.9803      1.00000
     98     -20.9671      1.00000
     99     -20.9603      1.00000
    100     -20.9511      1.00000
    101     -20.9493      1.00000
    102     -20.9418      1.00000
    103     -20.9375      1.00000
    104     -20.9312      1.00000
    105     -20.9295      1.00000
    106     -20.9231      1.00000
    107     -20.9131      1.00000
    108     -20.8982      1.00000
    109     -20.8901      1.00000
    110     -20.8855      1.00000
    111     -20.8818      1.00000
    112     -20.7491      1.00000
    113     -20.7411      1.00000
    114     -20.7350      1.00000
    115     -20.7282      1.00000
    116     -20.7214      1.00000
    117     -20.7190      1.00000
    118     -20.7173      1.00000
    119     -20.7118      1.00000
    120     -20.6801      1.00000
    121     -20.5760      1.00000
    122     -20.5574      1.00000
    123     -20.5518      1.00000
    124     -20.5511      1.00000
    125     -20.5496      1.00000
    126     -20.5452      1.00000
    127     -20.5421      1.00000
    128     -20.5376      1.00000
    129     -13.7379      1.00000
    130     -13.7168      1.00000
    131     -13.7141      1.00000
    132     -13.7072      1.00000
    133     -13.7037      1.00000
    134     -13.7023      1.00000
    135     -13.6973      1.00000
    136     -13.6961      1.00000
    137     -13.6875      1.00000
    138     -13.6837      1.00000
    139     -13.6798      1.00000
    140     -13.6786      1.00000
    141     -13.6779      1.00000
    142     -13.6779      1.00000
    143     -13.6755      1.00000
    144     -13.6674      1.00000
    145     -13.6658      1.00000
    146     -13.6655      1.00000
    147     -13.6645      1.00000
    148     -13.6604      1.00000
    149     -13.6573      1.00000
    150     -13.6557      1.00000
    151     -13.6534      1.00000
    152     -13.6520      1.00000
    153     -13.6503      1.00000
    154     -13.6450      1.00000
    155     -13.6393      1.00000
    156     -13.6372      1.00000
    157     -13.6359      1.00000
    158     -13.6327      1.00000
    159     -13.6323      1.00000
    160     -13.6315      1.00000
    161     -13.6301      1.00000
    162     -13.6285      1.00000
    163     -13.6267      1.00000
    164     -13.6170      1.00000
    165     -13.6150      1.00000
    166     -13.6060      1.00000
    167     -13.6032      1.00000
    168     -13.5936      1.00000
    169     -13.5888      1.00000
    170     -13.5868      1.00000
    171     -13.5817      1.00000
    172     -13.5790      1.00000
    173     -13.5706      1.00000
    174     -13.4822      1.00000
    175     -13.4592      1.00000
    176     -13.4122      1.00000
    177     -11.7963      1.00000
    178     -11.6811      1.00000
    179     -11.6135      1.00000
    180     -11.5764      1.00000
    181     -11.1958      1.00000
    182     -11.1905      1.00000
    183     -11.0677      1.00000
    184     -11.0632      1.00000
    185     -11.0196      1.00000
    186     -10.9420      1.00000
    187     -10.9353      1.00000
    188     -10.8962      1.00000
    189     -10.8901      1.00000
    190     -10.8280      1.00000
    191     -10.7906      1.00000
    192     -10.7302      1.00000
    193     -10.3889      1.00000
    194     -10.3584      1.00000
    195     -10.3123      1.00000
    196     -10.2934      1.00000
    197     -10.2603      1.00000
    198     -10.2221      1.00000
    199     -10.1781      1.00000
    200     -10.1463      1.00000
    201     -10.0642      1.00000
    202     -10.0423      1.00000
    203     -10.0131      1.00000
    204     -10.0086      1.00000
    205      -9.4606      1.00000
    206      -9.2729      1.00000
    207      -9.1454      1.00000
    208      -9.1370      1.00000
    209      -9.1188      1.00000
    210      -9.0899      1.00000
    211      -9.0823      1.00000
    212      -9.0788      1.00000
    213      -9.0690      1.00000
    214      -9.0194      1.00000
    215      -9.0035      1.00000
    216      -8.8882      1.00000
    217      -8.8493      1.00000
    218      -8.7036      1.00000
    219      -8.6527      1.00000
    220      -8.6245      1.00000
    221      -8.4807      1.00000
    222      -8.4070      1.00000
    223      -8.3065      1.00000
    224      -8.2592      1.00000
    225      -8.2323      1.00000
    226      -8.2213      1.00000
    227      -8.2142      1.00000
    228      -8.2009      1.00000
    229      -8.1936      1.00000
    230      -8.1824      1.00000
    231      -8.1787      1.00000
    232      -8.1516      1.00000
    233      -8.1042      1.00000
    234      -8.0918      1.00000
    235      -8.0811      1.00000
    236      -8.0681      1.00000
    237      -8.0407      1.00000
    238      -8.0167      1.00000
    239      -7.9982      1.00000
    240      -7.9644      1.00000
    241      -7.9542      1.00000
    242      -7.9508      1.00000
    243      -7.8929      1.00000
    244      -7.8396      1.00000
    245      -7.8336      1.00000
    246      -7.7952      1.00000
    247      -7.7861      1.00000
    248      -7.7701      1.00000
    249      -7.7577      1.00000
    250      -7.6977      1.00000
    251      -7.6826      1.00000
    252      -7.6651      1.00000
    253      -7.6541      1.00000
    254      -7.6364      1.00000
    255      -7.5943      1.00000
    256      -7.2101      1.00000
    257      -7.0397      1.00000
    258      -7.0323      1.00000
    259      -7.0224      1.00000
    260      -7.0117      1.00000
    261      -7.0015      1.00000
    262      -6.9915      1.00000
    263      -6.9865      1.00000
    264      -6.9721      1.00000
    265      -6.9704      1.00000
    266      -6.9506      1.00000
    267      -6.9288      1.00000
    268      -6.8817      1.00000
    269      -6.8583      1.00000
    270      -6.8373      1.00000
    271      -6.8246      1.00000
    272      -6.8215      1.00000
    273      -6.8125      1.00000
    274      -6.8024      1.00000
    275      -6.7690      1.00000
    276      -6.7369      1.00000
    277      -6.6932      1.00000
    278      -6.6731      1.00000
    279      -6.6587      1.00000
    280      -6.6520      1.00000
    281      -6.6499      1.00000
    282      -6.6357      1.00000
    283      -6.6188      1.00000
    284      -6.5978      1.00000
    285      -6.5920      1.00000
    286      -6.5340      1.00000
    287      -6.5277      1.00000
    288      -6.5088      1.00000
    289      -6.5018      1.00000
    290      -6.4952      1.00000
    291      -6.4743      1.00000
    292      -6.4630      1.00000
    293      -6.4463      1.00000
    294      -6.4139      1.00000
    295      -6.4098      1.00000
    296      -6.3950      1.00000
    297      -6.3590      1.00000
    298      -6.3440      1.00000
    299      -6.3311      1.00000
    300      -6.3283      1.00000
    301      -6.3174      1.00000
    302      -6.3018      1.00000
    303      -6.2285      1.00000
    304      -6.1984      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
-14.253  -0.001  -0.016 -13.507  -0.001  -0.014   0.000   0.001
 -0.001 -14.270  -0.004  -0.001 -13.522  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.277  -0.014  -0.003 -13.528   0.001   0.001
-13.507  -0.001  -0.014 -12.795  -0.001  -0.013   0.000   0.001
 -0.001 -13.522  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.528  -0.013  -0.003 -12.815   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.253  -0.001  -0.016 -13.507  -0.001  -0.014   0.000   0.001
 -0.001 -14.270  -0.004  -0.001 -13.522  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.277  -0.014  -0.003 -13.528   0.001   0.001
-13.507  -0.001  -0.014 -12.795  -0.001  -0.013   0.000   0.001
 -0.001 -13.522  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.528  -0.013  -0.003 -12.815   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.879   0.052  -0.151  -0.833  -0.055   0.136   0.019   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.052   2.756  -0.024  -0.055  -0.726   0.020  -0.051  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.151  -0.024   2.623   0.136   0.020  -0.599   0.022   0.004  -0.008  -0.005  -0.009  -0.027   0.008
 -0.833  -0.055   0.136   0.790   0.058  -0.119  -0.029   0.001  -0.007  -0.002  -0.015   0.004   0.006
 -0.055  -0.726   0.020   0.058   0.701  -0.016   0.076  -0.002   0.004  -0.026   0.017  -0.000   0.010
  0.136   0.020  -0.599  -0.119  -0.016   0.580  -0.034   0.001   0.008   0.004   0.008   0.023  -0.006
  0.019  -0.051   0.022  -0.029   0.076  -0.034   0.183  -0.006  -0.008   0.004   0.001  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.008  -0.007   0.004   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.009  -0.015   0.017   0.008   0.001   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.008   0.006   0.010  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.006
    4        0.025   5.959   0.028   6.012
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.010
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.022
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.476   0.000   0.884
   19        0.408   0.476   0.000   0.884
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.477   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.885
   26        0.409   0.477   0.000   0.886
   27        0.410   0.478   0.000   0.888
   28        0.408   0.475   0.000   0.884
   29        0.409   0.476   0.000   0.885
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.045   0.000   1.714
   33        0.669   1.043   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.667   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.713
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.043   0.000   1.713
   43        0.670   1.045   0.000   1.714
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.670   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.044   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.045   0.000   1.716
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.671   1.045   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.715
   64        0.675   1.050   0.000   1.724
   65        0.673   1.047   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.713
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.715
   77        0.672   1.043   0.000   1.715
   78        0.672   1.043   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.707   0.000   5.259
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.251
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.702   0.000   5.253
   96        1.552   3.739   0.000   5.292
   97        1.553   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.282
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.286
  104        1.551   3.734   0.000   5.285
  105        1.551   3.735   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.736   0.000   5.287
  108        1.551   3.735   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.734   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.204
  114        1.552   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.257
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.706   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.753   0.000   5.304
  131        1.550   3.752   0.000   5.302
  132        1.550   3.753   0.000   5.303
  133        1.550   3.753   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.757   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.635   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.554   3.692   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.693   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.732   0.000   5.288
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.288
  165        1.555   3.734   0.000   5.288
  166        1.555   3.733   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.733   0.000   5.288
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.253
  178        1.557   3.641   0.000   5.198
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.251
  183        1.554   3.699   0.000   5.253
  184        1.554   3.699   0.000   5.253
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.554   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.741   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.553   3.744   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.690   5.980   7.125
--------------------------------------------------
tot        237.898 629.223   6.423 873.544



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.063
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000   0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143        0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000   0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152        0.000   0.000   0.000   0.000
  153        0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183       -0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186       -0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197       -0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000  -0.000   0.000  -0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.197   2.645   2.880

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    189.7522: real time    190.7471
    FORNL :  cpu time      0.6441: real time      0.6471
    STRESS:  cpu time      2.0600: real time      2.0695
    FORCOR:  cpu time      0.0306: real time      0.0307
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14296.19292-13305.17829-14467.04067   379.75060  -311.69103   958.29602
  Hartree  8856.12317  9796.43710  8750.98528   245.10922  -205.54985   752.11789
  E(xc)   -3237.59862 -3234.00529 -3237.05188    -1.08673     0.18854     0.07589
  Local  -10620.73008-12526.83229-10329.71502  -626.96187   518.94360 -1707.28867
  n-local  -222.23392  -279.26018  -247.54624    13.72566    -0.63848    -1.49869
  augment   747.41671   752.22494   751.01945    -2.14534     0.32319    -0.54758
  Kinetic 19503.49977 19513.59267 19523.21385    -1.52750    13.79511    -1.37235
  Fock    -3108.61566 -3103.02114 -3108.36269    -1.14525    -1.16066     0.32418
  -------------------------------------------------------------------------------------
  Total     -78.42508   -86.13602   -64.59144     5.71879    14.21041     0.10669
  in kB     -41.45869   -45.53501   -34.14567     3.02318     7.51220     0.05640
  external pressure =      -40.38 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
 -----------------------------------------------------------------------------------------------
   0.487E+01 -.229E+02 0.346E+02   -.513E+01 0.227E+02 -.341E+02   0.201E+00 0.170E+00 -.402E+00
   -.109E+01 -.142E+02 0.243E+02   0.777E+00 0.138E+02 -.239E+02   0.242E+00 0.327E+00 -.339E+00
   -.589E+01 0.124E+02 0.439E+02   0.576E+01 -.128E+02 -.432E+02   0.998E-01 0.312E+00 -.522E+00
   0.126E+01 -.118E+02 0.364E+02   -.153E+01 0.114E+02 -.358E+02   0.209E+00 0.310E+00 -.456E+00
   0.895E+00 -.121E+02 0.364E+02   -.117E+01 0.118E+02 -.359E+02   0.214E+00 0.247E+00 -.436E+00
   0.357E+01 -.727E+01 0.298E+02   -.384E+01 0.695E+01 -.292E+02   0.212E+00 0.244E+00 -.436E+00
   0.560E+01 -.496E+01 0.353E+02   -.592E+01 0.464E+01 -.348E+02   0.248E+00 0.259E+00 -.441E+00
   0.293E+01 -.907E+01 0.339E+02   -.324E+01 0.876E+01 -.334E+02   0.242E+00 0.249E+00 -.435E+00
   0.926E+00 0.580E+01 -.337E+02   -.699E+00 -.544E+01 0.331E+02   -.178E+00 -.285E+00 0.477E+00
   0.471E+00 0.103E+02 -.346E+02   -.248E+00 -.100E+02 0.341E+02   -.172E+00 -.243E+00 0.441E+00
   -.388E+01 0.149E+02 -.339E+02   0.412E+01 -.145E+02 0.333E+02   -.187E+00 -.263E+00 0.477E+00
   -.192E+01 0.938E+01 -.315E+02   0.221E+01 -.905E+01 0.310E+02   -.224E+00 -.254E+00 0.425E+00
   -.529E+01 0.416E+01 -.310E+02   0.560E+01 -.384E+01 0.305E+02   -.241E+00 -.253E+00 0.443E+00
   -.166E+02 0.209E+02 -.708E+02   0.166E+02 -.204E+02 0.697E+02   -.605E-03 -.393E+00 0.807E+00
   -.293E+00 0.126E+02 -.352E+02   0.609E+00 -.123E+02 0.346E+02   -.245E+00 -.276E+00 0.448E+00
   -.322E+01 0.722E+01 -.327E+02   0.348E+01 -.688E+01 0.321E+02   -.207E+00 -.263E+00 0.423E+00
   -.168E+02 -.355E+01 -.642E+01   0.158E+02 0.332E+01 0.556E+01   0.112E+01 0.277E+00 0.885E+00
   -.142E+02 -.736E+01 -.540E+01   0.133E+02 0.660E+01 0.458E+01   0.968E+00 0.849E+00 0.852E+00
   -.138E+02 -.696E+01 -.559E+01   0.130E+02 0.615E+01 0.484E+01   0.872E+00 0.898E+00 0.782E+00
   -.114E+02 -.792E+01 -.232E+01   0.109E+02 0.714E+01 0.182E+01   0.444E+00 0.869E+00 0.517E+00
   -.129E+02 -.690E+01 -.685E+01   0.120E+02 0.622E+01 0.597E+01   0.890E+00 0.757E+00 0.917E+00
   -.138E+02 -.669E+01 -.503E+01   0.130E+02 0.592E+01 0.418E+01   0.925E+00 0.860E+00 0.891E+00
   -.136E+02 -.699E+01 -.527E+01   0.127E+02 0.624E+01 0.454E+01   0.994E+00 0.843E+00 0.759E+00
   0.143E+02 0.765E+01 0.554E+01   -.134E+02 -.689E+01 -.467E+01   -.929E+00 -.848E+00 -.900E+00
   0.136E+02 0.562E+01 0.561E+01   -.128E+02 -.486E+01 -.483E+01   -.901E+00 -.852E+00 -.813E+00
   0.155E+02 0.627E+01 0.999E+01   -.147E+02 -.562E+01 -.929E+01   -.845E+00 -.734E+00 -.723E+00
   0.145E+02 0.103E+02 0.638E+01   -.137E+02 -.936E+01 -.546E+01   -.895E+00 -.102E+01 -.967E+00
   0.139E+02 0.711E+01 0.450E+01   -.130E+02 -.635E+01 -.377E+01   -.989E+00 -.841E+00 -.754E+00
   0.130E+02 0.122E+01 0.251E+01   -.121E+02 -.532E+00 -.168E+01   -.954E+00 -.772E+00 -.868E+00
   0.137E+02 0.755E+01 0.539E+01   -.128E+02 -.677E+01 -.470E+01   -.979E+00 -.863E+00 -.720E+00
   0.133E+02 0.909E+01 0.343E+01   -.124E+02 -.845E+01 -.262E+01   -.101E+01 -.716E+00 -.833E+00
   -.216E+02 -.144E+02 -.218E+02   0.236E+02 0.147E+02 0.212E+02   -.199E+01 -.218E+00 0.576E+00
   -.185E+02 -.180E+02 -.236E+02   0.206E+02 0.183E+02 0.229E+02   -.208E+01 -.376E+00 0.807E+00
   -.254E+02 -.116E+02 -.160E+02   0.274E+02 0.118E+02 0.155E+02   -.193E+01 -.238E+00 0.549E+00
   -.218E+02 -.660E+01 -.248E+02   0.239E+02 0.680E+01 0.241E+02   -.206E+01 -.198E+00 0.672E+00
   -.209E+02 -.122E+02 -.218E+02   0.229E+02 0.125E+02 0.211E+02   -.197E+01 -.211E+00 0.742E+00
   -.210E+02 -.148E+02 -.196E+02   0.230E+02 0.151E+02 0.190E+02   -.202E+01 -.381E+00 0.591E+00
   -.192E+02 -.133E+02 -.192E+02   0.212E+02 0.136E+02 0.185E+02   -.199E+01 -.283E+00 0.726E+00
   -.193E+02 -.108E+02 -.203E+02   0.214E+02 0.111E+02 0.197E+02   -.207E+01 -.329E+00 0.658E+00
   0.268E+02 0.795E+01 0.191E+02   -.294E+02 -.855E+01 -.187E+02   0.252E+01 0.588E+00 -.436E+00
   0.223E+02 0.130E+02 0.212E+02   -.244E+02 -.132E+02 -.204E+02   0.199E+01 0.225E+00 -.845E+00
   0.211E+02 0.144E+02 0.217E+02   -.232E+02 -.146E+02 -.211E+02   0.199E+01 0.276E+00 -.667E+00
   0.205E+02 0.140E+02 0.197E+02   -.226E+02 -.143E+02 -.192E+02   0.198E+01 0.243E+00 -.534E+00
   -.163E+00 0.108E+02 0.255E+02   -.282E+01 -.115E+02 -.244E+02   0.293E+01 0.732E+00 -.116E+01
   0.210E+02 0.122E+02 0.199E+02   -.230E+02 -.125E+02 -.193E+02   0.190E+01 0.277E+00 -.611E+00
   0.208E+02 0.118E+02 0.214E+02   -.229E+02 -.121E+02 -.207E+02   0.201E+01 0.251E+00 -.683E+00
   0.210E+02 0.130E+02 0.201E+02   -.231E+02 -.133E+02 -.194E+02   0.202E+01 0.312E+00 -.674E+00
   -.852E+01 0.455E+01 -.272E+02   0.110E+02 -.467E+01 0.246E+02   -.243E+01 0.122E+00 0.258E+01
   0.709E+01 0.210E+01 -.403E+02   -.392E+01 -.264E+01 0.377E+02   -.314E+01 0.527E+00 0.256E+01
   -.106E+02 0.132E+02 -.287E+02   0.129E+02 -.129E+02 0.260E+02   -.228E+01 -.321E+00 0.271E+01
   -.996E+01 0.101E+02 -.306E+02   0.122E+02 -.983E+01 0.276E+02   -.223E+01 -.247E+00 0.299E+01
   -.937E+01 0.832E+01 -.296E+02   0.116E+02 -.813E+01 0.268E+02   -.221E+01 -.198E+00 0.274E+01
   -.142E+02 0.872E+01 -.340E+02   0.160E+02 -.857E+01 0.306E+02   -.174E+01 -.146E+00 0.337E+01
   -.730E+01 0.111E+02 -.293E+02   0.966E+01 -.109E+02 0.264E+02   -.231E+01 -.249E+00 0.286E+01
   -.881E+01 0.109E+02 -.281E+02   0.111E+02 -.106E+02 0.254E+02   -.221E+01 -.371E+00 0.272E+01
   0.124E+02 -.144E+02 0.308E+02   -.147E+02 0.141E+02 -.279E+02   0.228E+01 0.280E+00 -.285E+01
   0.102E+02 -.101E+02 0.267E+02   -.125E+02 0.988E+01 -.240E+02   0.226E+01 0.212E+00 -.269E+01
   0.971E+01 -.422E+01 0.302E+02   -.121E+02 0.375E+01 -.272E+02   0.233E+01 0.477E+00 -.291E+01
   0.900E+01 -.998E+01 0.310E+02   -.113E+02 0.968E+01 -.283E+02   0.229E+01 0.304E+00 -.265E+01
   0.386E+01 -.180E+02 0.295E+02   -.617E+01 0.175E+02 -.268E+02   0.227E+01 0.508E+00 -.270E+01
   0.874E+01 -.900E+01 0.279E+02   -.111E+02 0.875E+01 -.251E+02   0.230E+01 0.250E+00 -.279E+01
   0.944E+01 -.711E+01 0.300E+02   -.116E+02 0.687E+01 -.272E+02   0.213E+01 0.248E+00 -.277E+01
   0.919E+01 -.102E+02 0.307E+02   -.114E+02 0.989E+01 -.277E+02   0.218E+01 0.310E+00 -.292E+01
   0.296E+01 -.254E+02 0.573E+01   -.603E+01 0.236E+02 -.359E+01   0.301E+01 0.170E+01 -.211E+01
   -.267E+01 -.128E+02 -.166E+02   -.894E+00 0.109E+02 0.190E+02   0.350E+01 0.185E+01 -.230E+01
   -.151E+01 -.183E+02 -.139E+02   -.191E+01 0.162E+02 0.159E+02   0.336E+01 0.206E+01 -.196E+01
   -.168E+01 -.212E+02 -.132E+02   -.193E+01 0.189E+02 0.153E+02   0.354E+01 0.227E+01 -.205E+01
   -.951E+00 -.212E+02 -.129E+02   -.243E+01 0.190E+02 0.149E+02   0.332E+01 0.213E+01 -.195E+01
   0.519E+00 -.184E+02 -.147E+02   -.390E+01 0.162E+02 0.168E+02   0.332E+01 0.216E+01 -.203E+01
   -.469E+00 -.179E+02 -.130E+02   -.303E+01 0.157E+02 0.151E+02   0.344E+01 0.210E+01 -.203E+01
   -.922E-01 -.212E+02 -.132E+02   -.333E+01 0.190E+02 0.153E+02   0.337E+01 0.213E+01 -.199E+01
   0.219E+01 0.186E+02 0.143E+02   0.128E+01 -.165E+02 -.163E+02   -.342E+01 -.210E+01 0.197E+01
   0.237E+00 0.184E+02 0.119E+02   0.318E+01 -.161E+02 -.139E+02   -.335E+01 -.219E+01 0.199E+01
   0.142E+02 0.326E+02 0.235E+02   -.110E+02 -.302E+02 -.254E+02   -.318E+01 -.235E+01 0.186E+01
   0.717E+00 0.194E+02 0.132E+02   0.273E+01 -.175E+02 -.152E+02   -.339E+01 -.187E+01 0.201E+01
   -.189E-01 0.174E+02 0.149E+02   0.349E+01 -.153E+02 -.170E+02   -.341E+01 -.208E+01 0.201E+01
   0.838E+00 0.189E+02 0.939E+01   0.267E+01 -.167E+02 -.115E+02   -.344E+01 -.211E+01 0.205E+01
   -.204E+01 0.238E+02 0.172E+02   0.527E+01 -.215E+02 -.190E+02   -.318E+01 -.230E+01 0.176E+01
   0.999E+00 0.199E+02 0.144E+02   0.240E+01 -.177E+02 -.164E+02   -.334E+01 -.226E+01 0.194E+01
   0.699E+02 0.662E+02 -.187E+02   -.828E+02 -.788E+02 0.259E+02   0.105E+02 0.103E+02 -.588E+01
   0.666E+02 0.674E+02 -.188E+02   -.794E+02 -.800E+02 0.252E+02   0.104E+02 0.103E+02 -.514E+01
   0.657E+02 0.692E+02 -.159E+02   -.785E+02 -.817E+02 0.223E+02   0.104E+02 0.102E+02 -.524E+01
   0.653E+02 0.690E+02 -.188E+02   -.782E+02 -.817E+02 0.253E+02   0.104E+02 0.104E+02 -.527E+01
   -.265E+02 0.924E+02 -.336E+02   0.104E+02 -.105E+03 0.411E+02   0.132E+02 0.105E+02 -.615E+01
   0.631E+02 0.673E+02 -.188E+02   -.757E+02 -.800E+02 0.254E+02   0.102E+02 0.104E+02 -.534E+01
   0.656E+02 0.657E+02 -.176E+02   -.785E+02 -.783E+02 0.240E+02   0.105E+02 0.103E+02 -.522E+01
   0.656E+02 0.685E+02 -.197E+02   -.785E+02 -.810E+02 0.262E+02   0.105E+02 0.102E+02 -.530E+01
   -.665E+02 -.686E+02 0.148E+02   0.795E+02 0.812E+02 -.211E+02   -.105E+02 -.102E+02 0.516E+01
   -.643E+02 -.773E+02 0.141E+02   0.773E+02 0.894E+02 -.206E+02   -.105E+02 -.990E+01 0.527E+01
   -.696E+02 -.660E+02 0.183E+02   0.827E+02 0.783E+02 -.246E+02   -.106E+02 -.998E+01 0.507E+01
   -.692E+02 -.554E+02 0.834E+01   0.821E+02 0.679E+02 -.144E+02   -.104E+02 -.102E+02 0.491E+01
   -.650E+02 -.653E+02 0.169E+02   0.778E+02 0.778E+02 -.233E+02   -.104E+02 -.102E+02 0.523E+01
   -.651E+02 -.729E+02 0.211E+02   0.778E+02 0.861E+02 -.277E+02   -.103E+02 -.107E+02 0.537E+01
   -.623E+02 -.710E+02 0.236E+02   0.750E+02 0.839E+02 -.304E+02   -.103E+02 -.105E+02 0.549E+01
   -.633E+02 -.643E+02 0.200E+02   0.762E+02 0.768E+02 -.268E+02   -.104E+02 -.102E+02 0.556E+01
   -.295E+02 -.594E+02 -.842E+02   0.361E+02 0.672E+02 0.100E+03   -.539E+01 -.637E+01 -.131E+02
   -.120E+02 -.523E+02 -.110E+03   0.160E+02 0.610E+02 0.128E+03   -.320E+01 -.705E+01 -.143E+02
   -.358E+02 -.452E+02 -.903E+02   0.432E+02 0.529E+02 0.106E+03   -.596E+01 -.626E+01 -.127E+02
   -.335E+02 -.495E+02 -.899E+02   0.407E+02 0.572E+02 0.105E+03   -.587E+01 -.621E+01 -.126E+02
   -.323E+02 -.519E+02 -.919E+02   0.393E+02 0.597E+02 0.108E+03   -.571E+01 -.632E+01 -.129E+02
   -.349E+02 -.457E+02 -.939E+02   0.423E+02 0.530E+02 0.110E+03   -.608E+01 -.593E+01 -.127E+02
   -.292E+02 -.458E+02 -.904E+02   0.361E+02 0.535E+02 0.106E+03   -.565E+01 -.626E+01 -.127E+02
   -.331E+02 -.484E+02 -.883E+02   0.405E+02 0.560E+02 0.104E+03   -.604E+01 -.610E+01 -.125E+02
   0.364E+02 0.450E+02 0.926E+02   -.436E+02 -.525E+02 -.108E+03   0.589E+01 0.616E+01 0.126E+02
   0.323E+02 0.477E+02 0.874E+02   -.392E+02 -.554E+02 -.103E+03   0.563E+01 0.628E+01 0.128E+02
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 -----------------------------------------------------------------------------------------------
   0.178E+01 -.242E+01 0.317E+01   0.522E-12 0.266E-12 0.100E-11   -.148E+01 0.222E+01 -.263E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60415      2.63985      4.98843         0.001534      0.000497     -0.001214
      1.59333     -1.05196     11.89613         0.000253     -0.001629      0.000607
      1.80006     10.14633      5.01647        -0.001172     -0.002578      0.001405
     -0.18746      6.46918     11.88391         0.001969      0.000300     -0.001885
     10.91310      2.61448      5.00942         0.000613      0.001439      0.000106
      8.92535     -1.03893     11.88153        -0.000295      0.000983     -0.000237
      9.10194     10.12070      5.01731         0.000013      0.003051     -0.000889
      7.11919      6.48237     11.86603         0.001305      0.001923     -0.000350
     -0.05228      1.26592      1.86268         0.000058     -0.001995      0.001384
     -2.02214     -2.40534      8.75790         0.000117     -0.000179      0.000981
     -1.86213      8.76481      1.86395         0.000587     -0.001373      0.001078
     -3.82586      5.12278      8.74957         0.000239     -0.001983      0.001731
      7.28008      1.24694      1.88893         0.000139     -0.001067     -0.000339
      5.31473     -2.36678      8.72325         0.000850     -0.000509      0.000977
      5.48284      8.77797      1.86637        -0.000299      0.000149      0.000756
      3.48545      5.12006      8.75470        -0.000641     -0.000451     -0.000050
      1.85964     -5.27008     12.34234         0.000342     -0.001165     -0.003178
      2.04267      5.94972      5.45256        -0.000505      0.004115      0.000451
      0.05926      2.29393     12.32535        -0.007068      0.002320     -0.002184
     11.18652     -1.58322      5.45426        -0.001291      0.000616      0.001730
      9.17844     -5.23888     12.33098        -0.002662      0.003413     -0.000724
      9.36993      5.94415      5.45257        -0.000685      0.001852     -0.000400
      7.37895      2.27736     12.33366         0.002253      0.003943     -0.001909
     -0.30346      5.45389      1.42180        -0.000674      0.000137      0.000495
     -2.27675      1.81455      8.31042         0.000177     -0.000174      0.000133
     -2.12201     12.95952      1.40602        -0.000511     -0.002427     -0.002549
     -4.10313      9.29612      8.31050         0.002236     -0.001724     -0.003640
      7.01740      5.44719      1.43357         0.001708     -0.000103      0.000264
      5.04330      1.78712      8.31086         0.001722     -0.000502      0.000090
      5.22716     12.95947      1.42129        -0.004737      0.002145      0.000312
      3.22463      9.34146      8.30396        -0.003343     -0.000100      0.003093
      3.82980      5.38876      1.16254        -0.003699      0.001063     -0.000828
      1.84955      1.73484      8.04847         0.002663     -0.002199      0.000538
      2.03419     12.89051      1.13951        -0.003774      0.000149     -0.002846
      0.02803      9.28565      8.04525        -0.002817      0.000962     -0.001175
     11.15654      5.38584      1.16723         0.003240      0.003313     -0.000807
      9.19541      1.74258      8.06903         0.002991      0.002963      0.002373
      9.34953     12.90993      1.15395         0.006612      0.004514      0.003108
      7.36335      9.23925      8.06196        -0.002588      0.002083     -0.001045
     -0.29191     -1.50472      5.70911        -0.000830     -0.005153      0.001069
     -2.28187     -5.16855     12.57131         0.003936     -0.000002     -0.001201
     -2.09133      6.01387      5.70970        -0.000659      0.002168      0.000319
     -4.08560      2.33599     12.58406         0.000993      0.002878      0.000510
      7.11034     -1.50649      5.73022         0.000768      0.001384     -0.000592
      5.04462     -5.17848     12.59708         0.000009     -0.002058     -0.002048
      5.22913      6.00028      5.71864         0.001230      0.002122     -0.000470
      3.24573      2.34974     12.58475         0.009608      0.003965     -0.001832
      3.76999      2.41110      1.04503         0.001354      0.000748      0.002670
      1.76841     -1.27381      8.00910        -0.002957      0.000907      0.005178
      1.97422      9.92142      1.05438        -0.000975     -0.001113     -0.000732
     -0.00671      6.29382      7.93942         0.003389     -0.002919      0.000871
     11.10524      2.40217      1.06648         0.001035      0.000219     -0.004174
      9.18564     -1.24050      7.96653         0.001622      0.003206     -0.004860
      9.29989      9.92463      1.05974         0.001929     -0.000533     -0.000024
      7.31846      6.26110      7.94515         0.000464      0.002100     -0.001646
     -0.23360      1.47883      5.81883         0.001993      0.002455     -0.002204
     -2.22442     -2.18693     12.68684        -0.000179     -0.000625     -0.000367
     -2.05302      8.99726      5.81556        -0.000654     -0.002986      0.002075
     -4.02953      5.31238     12.68161        -0.000933      0.002560      0.004754
      7.10379      1.46754      5.83324         0.003409      0.001466      0.001801
      5.09549     -2.19449     12.70055         0.001057      0.001288      0.000516
      5.27549      8.98678      5.82318        -0.007543     -0.002075      0.005676
      3.29594      5.33195     12.68113        -0.002768     -0.001138      0.000367
      3.64066     -0.21114      2.67333        -0.001581      0.002537      0.001129
      1.61245     -3.87179      9.64014        -0.001196      0.000139      0.000316
      1.83862      7.31393      2.72322        -0.002153      0.003126     -0.002776
     -0.13185      3.67654      9.60283        -0.000391      0.004995     -0.000344
     10.96240     -0.20962      2.72529         0.000396     -0.002061      0.000735
      8.99055     -3.85761      9.61607        -0.004646     -0.003175     -0.000853
      9.16272      7.31252      2.72675         0.001973      0.001259      0.003910
      7.18227      3.65013      9.61623         0.003825     -0.000572      0.002051
     -0.09919      4.08984      4.15001        -0.005489     -0.004227      0.002051
     -2.08290      0.42609     11.02601        -0.000348     -0.000775      0.000531
     -1.96632     11.59522      4.11941         0.000262      0.002162     -0.002222
     -3.89055      7.92601     11.02755        -0.000295     -0.004723      0.002686
      7.22586      4.07964      4.15954         0.000386     -0.000066      0.002198
      5.23686      0.41625     11.03580         0.003117     -0.001921      0.000025
      5.46263     11.59073      4.14830        -0.000934      0.003598     -0.000897
      3.43411      7.94525     11.02259        -0.000173      0.002674     -0.001859
     -1.80729     -1.94254      5.85780        -0.002037     -0.001716     -0.003868
     -3.80248     -5.61219     12.70428        -0.002123     -0.000910     -0.002337
     -3.61373      5.57447      5.84010         0.001425      0.000995      0.000244
     -5.60668      1.89441     12.71928        -0.000887      0.004563     -0.000878
      5.60535     -1.96606      5.91694         0.003008      0.000260      0.002950
      3.52680     -5.63369     12.73186         0.000186     -0.003395     -0.001656
      3.70575      5.56270      5.84533         0.000163     -0.001736     -0.002206
      1.72254      1.91562     12.71736         0.003382     -0.001781      0.000983
      5.35299      5.82628      1.03882         0.001262      0.000217      0.001180
      3.37665      2.15537      7.91963         0.004400     -0.000500     -0.000609
      3.55946     13.31992      1.02462         0.002052      0.000003      0.003384
      1.55401      9.71965      7.92644        -0.000166      0.004011      0.004846
     12.67912      5.82618      1.03584        -0.001455     -0.001871      0.001567
     10.71025      2.20433      7.92729         0.000839     -0.002011      0.001809
     10.87017     13.35276      1.01262         0.000050     -0.004263      0.003014
      8.88535      9.67049      7.91718        -0.000871      0.003065     -0.001068
      3.87809      1.35075      2.25807         0.002028      0.000059      0.001652
      1.79329     -2.28835      9.26554         0.004336      0.000272     -0.004789
      2.10208      8.86861      2.27724        -0.001649     -0.002536      0.000930
      0.12517      5.23640      9.16189         0.000796     -0.002406     -0.000975
     11.22193      1.35054      2.29296        -0.002109      0.000820      0.000340
      9.29078     -2.30381      9.18350         0.000321      0.000377      0.002004
      9.41711      8.87065      2.28403        -0.001784     -0.000259      0.000984
      7.44812      5.20324      9.16393        -0.003001     -0.001128      0.001830
     -0.36030      2.53377      4.59702         0.001658     -0.001107     -0.000161
     -2.33846     -1.13298     11.46292        -0.002074     -0.003627     -0.001613
     -2.20303     10.04336      4.58614        -0.003583     -0.002078     -0.000574
     -4.16530      6.37165     11.46584         0.002454     -0.003556     -0.000592
      6.97443      2.52495      4.61306        -0.001892      0.000697     -0.000519
      4.97235     -1.13916     11.47884        -0.000761      0.001165      0.000390
      5.17946     10.03827      4.59460        -0.000230      0.001210     -0.001252
      3.17218      6.38395     11.45434         0.000829     -0.002689     -0.001153
      5.02602      2.31668      0.09395        -0.002133     -0.001455      0.001332
      3.08986     -1.44257      7.15530         0.000732     -0.003334      0.004214
      3.22142      9.85409      0.08515        -0.005426      0.005014      0.005951
      1.24017      6.21862      6.96989         0.001109     -0.000736     -0.004995
     12.35425      2.31577      0.09971        -0.000515     -0.001480      0.002279
     10.42662     -1.32293      6.99306        -0.001355      0.001013      0.004048
     10.54953      9.83876      0.09595         0.000955      0.001807      0.001693
      8.56230      6.19511      6.97126        -0.000014     -0.001210      0.001853
     -1.47760      1.55579      6.78998        -0.007095     -0.000096      0.000349
     -3.46990     -2.10520     13.65833        -0.000501      0.001266      0.004158
     -3.29561      9.06246      6.79007        -0.002126      0.001064     -0.000200
     -5.26831      5.39374     13.65970         0.004573      0.000062      0.002377
      5.84932      1.52888      6.79329        -0.000926      0.001455      0.000144
      3.85284     -2.11370     13.67425        -0.002454     -0.000696     -0.001708
      4.01556      9.07722      6.77586         0.002341     -0.000863      0.002768
      2.05064      5.40879     13.65224         0.002007      0.000160     -0.002536
      4.84926     -1.08339      2.04304         0.001469     -0.002120      0.001367
      2.83687     -4.71167      8.97622        -0.001896      0.002398      0.000933
      3.04786      6.42761      2.09867        -0.002353     -0.001015      0.001095
      1.07937      2.79115      8.97799         0.004768     -0.001531     -0.004220
     12.17530     -1.08703      2.09550        -0.000796     -0.001416     -0.000884
     10.19777     -4.76023      9.01149        -0.000617      0.000720      0.003654
     10.37508      6.42913      2.10173         0.000374      0.001569     -0.000665
      8.40211      2.76247      9.01581        -0.002662      0.002331     -0.004270
     -1.31095      4.97767      4.76790         0.003389     -0.003841     -0.004317
     -3.30387      1.29557     11.65021        -0.000169     -0.001373      0.002041
      0.44063     -2.54424      4.73598         0.000046     -0.004597     -0.001950
     -5.09690      8.82446     11.64231        -0.004586      0.004422      0.001976
      6.01040      4.96128      4.78042         0.002176     -0.002022      0.000064
      4.02471      1.30481     11.65224         0.004255     -0.002963      0.001359
      4.27499     12.49953      4.77345         0.003630     -0.001678     -0.003494
      2.22507      8.82331     11.65649         0.001696     -0.001643      0.000483
      3.79281     -0.23183      4.26354         0.002401     -0.003402     -0.001140
      1.73054     -3.95034     11.22450        -0.003055     -0.001450     -0.003687
      1.93438      7.26569      4.31486         0.001873     -0.003142      0.002498
     -0.03921      3.61819     11.19429         0.002381      0.000022      0.001964
     11.05488     -0.26863      4.31688         0.000927     -0.001429      0.001492
      9.05888     -3.91173     11.20875         0.001241     -0.001816     -0.002762
      9.25843      7.26341      4.31878        -0.000371     -0.000247     -0.003924
      7.26069      3.60391     11.20876        -0.000598     -0.002529     -0.002111
     -0.18840      4.13534      2.55765        -0.002274      0.003438     -0.001873
     -2.16795      0.48787      9.43491        -0.000814     -0.000200     -0.002186
     -2.04611     11.62866      2.52904         0.000319     -0.000143      0.001644
     -3.97932      7.97108      9.43539        -0.000584      0.000956     -0.000725
      7.12574      4.12699      2.56802        -0.001112      0.001017     -0.003930
      5.15322      0.46962      9.44445         0.003930      0.001223      0.000996
      5.36316     11.64087      2.55595         0.000447      0.005892      0.002135
      3.33951      8.01560      9.43201         0.001167     -0.001057      0.000836
      3.67798      3.87816      1.72364         0.004228      0.002784      0.000308
      1.67627      0.22681      8.61238         0.002286      0.002706      0.002005
      1.87110     11.39174      1.72798         0.000158      0.002733     -0.001568
     -0.11917      7.76937      8.60078         0.002596     -0.003737     -0.003281
     11.01069      3.87576      1.73341         0.000552     -0.001484      0.001694
      9.08505      0.23041      8.63641        -0.003600      0.002635     -0.000650
      9.20285     11.40048      1.72017         0.000990     -0.000342     -0.001059
      7.21387      7.72820      8.62385        -0.000055      0.002879      0.000481
     -0.13399      0.00609      5.15097        -0.003955      0.000346      0.004186
     -2.13375     -3.65684     12.01079        -0.002660     -0.001837      0.000479
     -1.94113      7.52538      5.14862        -0.000509     -0.005063     -0.000641
     -3.94318      3.84230     12.00935         0.001519     -0.001763      0.001572
      7.23148      0.00263      5.15620        -0.000160      0.001228      0.002216
      5.18525     -3.66791     12.03422        -0.001913     -0.001293     -0.000268
      5.37592      7.51212      5.16024        -0.001985      0.000900      0.000591
      3.39919      3.85840     12.01597        -0.005093     -0.000313      0.000885
      1.30808      4.55075      4.72728        -0.000580      0.001234      0.000716
     -0.67943      0.89570     11.60465        -0.000228     -0.000881     -0.002820
     -0.56224     12.07183      4.69415        -0.000186      0.000849      0.000075
     -2.48074      8.37116     11.61260         0.001522      0.003227      0.001652
      8.63497      4.54639      4.72647         0.000062      0.001358     -0.003486
      6.64407      0.87718     11.61294        -0.002755      0.000522      0.000444
      6.87372     12.04085      4.72698        -0.001994      0.000818     -0.003369
      4.84257      8.40083     11.60120         0.000945      0.000355      0.000558
      2.22365     -0.68683      2.13981         0.000417     -0.001399     -0.000839
      0.21338     -4.34820      9.05930        -0.001814      0.000156      0.004589
      0.42971      6.85242      2.14999         0.004672     -0.000438     -0.001168
     -1.54024      3.21366      9.03170        -0.002612     -0.003644     -0.000716
      9.55563     -0.67302      2.14716         0.002254     -0.000381     -0.002169
      7.58468     -4.30253      9.02117         0.001398     -0.001730     -0.001726
      7.75355      6.84612      2.15852        -0.000278     -0.001296     -0.001215
      5.77853      3.18798      9.03184        -0.003697     -0.003279      0.001902
      1.16957      1.77072      6.57517        -0.001608     -0.004989     -0.006020
     -0.82413     -1.89145     13.44879         0.001374      0.002125      0.005057
     -0.65350      9.31356      6.56974         0.000796      0.001760      0.004474
     -2.61744      5.59800     13.42490        -0.001153     -0.000216      0.004534
      8.49654      1.77148      6.60468         0.000429      0.001098     -0.002915
      6.49819     -1.89671     13.45650        -0.003198      0.002699     -0.001519
      6.66719      9.27698      6.59762        -0.003493      0.000303      0.001602
      4.69173      5.63654     13.44327         0.000461     -0.000860      0.000070
      2.37187      2.11677      0.28399        -0.001264     -0.000523     -0.002232
      0.41665     -1.55754      7.16602         0.005300      0.000781     -0.003807
      0.57450      9.62139      0.29510         0.002437      0.002401     -0.005106
     -1.40342      5.98151      7.17911         0.001322     -0.000859     -0.003053
      9.70611      2.10285      0.30669         0.002286     -0.000518      0.002034
      7.80176     -1.52904      7.19318        -0.001523      0.000456     -0.001504
      7.90098      9.62763      0.29751        -0.001188     -0.001081      0.001350
      5.91646      5.96442      7.18811        -0.000389      0.000599     -0.002460
      3.84802     -1.55947      5.49174        -0.001370      0.000875     -0.005564
 -----------------------------------------------------------------------------------
    total drift:                                0.015671      0.098369      0.085719


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84886280 eV

  energy  without entropy=    -2156.84886280  energy(sigma->0) =    -2156.84886280

 d Force = 0.7096277E-04[ 0.114E-04, 0.131E-03]  d Energy = 0.7397116E-04-0.301E-05
 d Force = 0.7547040E+00[ 0.755E+00, 0.755E+00]  d Ewald  = 0.7547034E+00 0.668E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.5747: real time      1.5808


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000074  1 .order   -0.000071   -0.000131   -0.000011
  (g-gl).g = 0.252E-03      g.g   = 0.252E-03  gl.gl    = 0.308E-03
 g(Force)  = 0.252E-03   g(Stress)= 0.000E+00 ortho     = 0.344E-05
 gamma     =   0.81817
 trial     =   0.51134
 opt step  =   0.56029  (harmonic =   0.56029) maximal distance =0.00071957
 next E    = -2156.848860   (d E  =  -0.00007)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0200: real time      0.0886
    FEWALD:  cpu time      0.0108: real time      0.0109
    ORTHCH:  cpu time      0.6761: real time      0.6796
    POTLOK:  cpu time      1.5747: real time      1.5808
    EDDIAG:  cpu time     81.2646: real time     81.6701
    CHARGE:  cpu time      0.2221: real time      0.2232
 writing wavefunctions
     LOOP+:  cpu time   1917.3981: real time   1933.8771


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      1.5202: real time      1.5271
    TRIAL :  cpu time     83.9719: real time     84.4016
    CORREC:  cpu time     83.4040: real time     83.8350
    CHARGE:  cpu time      0.2258: real time      0.2268
    --------------------------------------------
      LOOP:  cpu time    169.1964: real time    170.0657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6909465E-04  (-0.5966933E-04)
 number of electron    1125.0000007 magnetization       3.0000002
 augmentation part      144.4791095 magnetization       2.2103348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42067.82219291
  -Hartree energ DENC   =    -27403.51306836
  -exchange      EXHF   =      4799.25057161
  -V(xc)+E(xc)   XCENC  =      1949.74663263
  PAW double counting   =    317070.01588907  -316239.46319793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.44731730
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84879304 eV

  energy without entropy =    -2156.84879304  energy(sigma->0) =    -2156.84879304
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0539: real time      0.0542
    SETDIJ:  cpu time      1.5314: real time      1.5378
    TRIAL :  cpu time     83.4621: real time     83.9034
    CORREC:  cpu time     83.5676: real time     84.0136
    CHARGE:  cpu time      0.2261: real time      0.2271
    --------------------------------------------
      LOOP:  cpu time    168.8527: real time    169.7502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5966845E-04  (-0.9890265E-05)
 number of electron    1125.0000007 magnetization       3.0000002
 augmentation part      144.4791396 magnetization       2.2103304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42067.82219291
  -Hartree energ DENC   =    -27403.45422135
  -exchange      EXHF   =      4799.24981505
  -V(xc)+E(xc)   XCENC  =      1949.74623845
  PAW double counting   =    317069.45274263  -316238.90050608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.50461866
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84885271 eV

  energy without entropy =    -2156.84885271  energy(sigma->0) =    -2156.84885271
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0536: real time      0.0539
    SETDIJ:  cpu time      1.5314: real time      1.5373
    TRIAL :  cpu time     83.4667: real time     83.8720
    CORREC:  cpu time     83.5558: real time     83.9643
    CHARGE:  cpu time      0.2259: real time      0.2270
    --------------------------------------------
      LOOP:  cpu time    168.8452: real time    169.6683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9890249E-05  (-0.1870226E-05)
 number of electron    1125.0000007 magnetization       3.0000002
 augmentation part      144.4791450 magnetization       2.2103326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42067.82219291
  -Hartree energ DENC   =    -27403.47106884
  -exchange      EXHF   =      4799.25056858
  -V(xc)+E(xc)   XCENC  =      1949.74665942
  PAW double counting   =    317069.03274181  -316238.48036742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.48909340
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84886260 eV

  energy without entropy =    -2156.84886260  energy(sigma->0) =    -2156.84886260
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0539: real time      0.0542
    SETDIJ:  cpu time      1.5306: real time      1.5370
    TRIAL :  cpu time     83.3851: real time     83.8184
    CORREC:  cpu time     83.7899: real time     84.2190
    CHARGE:  cpu time      0.2264: real time      0.2274
    --------------------------------------------
      LOOP:  cpu time    168.9955: real time    169.8685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1870240E-05  (-0.4424091E-06)
 number of electron    1125.0000007 magnetization       3.0000002
 augmentation part      144.4791316 magnetization       2.2103302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42067.82219291
  -Hartree energ DENC   =    -27403.47708553
  -exchange      EXHF   =      4799.25043498
  -V(xc)+E(xc)   XCENC  =      1949.74663077
  PAW double counting   =    317068.85867554  -316238.30664793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.48256955
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84886447 eV

  energy without entropy =    -2156.84886447  energy(sigma->0) =    -2156.84886447
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0524: real time      0.0532
    SETDIJ:  cpu time      1.5305: real time      1.5369
    TRIAL :  cpu time     83.3221: real time     83.7777
    CORREC:  cpu time     83.5591: real time     84.0008
    EDDIAG:  cpu time     81.5903: real time     82.0160
    CHARGE:  cpu time      0.2465: real time      0.2483
    --------------------------------------------
      LOOP:  cpu time    250.3125: real time    251.6480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4427675E-06  (-0.1535145E-06)
 number of electron    1125.0000007 magnetization       3.0000002
 augmentation part      144.4791340 magnetization       2.2103300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42067.82219291
  -Hartree energ DENC   =    -27403.47548531
  -exchange      EXHF   =      4799.25021110
  -V(xc)+E(xc)   XCENC  =      1949.74653813
  PAW double counting   =    317068.84452224  -316238.29239970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.48397314
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84886491 eV

  energy without entropy =    -2156.84886491  energy(sigma->0) =    -2156.84886491
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9870


 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  -6.4509       2  -6.3480       3  -6.4340       4  -6.3645       5  -6.4147
       6  -6.3720       7  -6.3751       8  -6.3863       9  -6.4147      10  -6.3631
      11  -6.3868      12  -6.3639      13  -6.4138      14  -6.1815      15  -6.3971
      16  -6.4146      17 -69.3436      18 -69.4036      19 -69.3952      20 -69.3628
      21 -69.3968      22 -69.4026      23 -69.3819      24 -69.4135      25 -69.3874
      26 -69.4088      27 -69.3703      28 -69.4012      29 -69.3859      30 -69.4187
      31 -69.4242      32 -84.0318      33 -84.0459      34 -84.0271      35 -84.0449
      36 -84.0302      37 -84.0167      38 -84.0207      39 -84.0071      40 -84.0127
      41 -84.0302      42 -84.0245      43 -84.0148      44 -83.8769      45 -84.0178
      46 -84.0344      47 -84.0179      48 -83.9906      49 -83.9718      50 -84.0163
      51 -84.0291      52 -84.0241      53 -83.9587      54 -84.0101      55 -84.0214
      56 -84.0266      57 -84.0269      58 -84.0349      59 -84.0102      60 -84.0068
      61 -84.0002      62 -84.0256      63 -84.0176      64 -83.6900      65 -83.6323
      66 -83.6818      67 -83.6942      68 -83.6863      69 -83.6776      70 -83.6876
      71 -83.6728      72 -83.6876      73 -83.6662      74 -83.7040      75 -83.6863
      76 -83.6880      77 -83.6607      78 -83.6800      79 -83.6794      80 -64.7130
      81 -64.7604      82 -64.7558      83 -64.7528      84 -64.6470      85 -64.7614
      86 -64.7702      87 -64.7488      88 -64.7643      89 -64.7607      90 -64.7669
      91 -64.7483      92 -64.7604      93 -64.7524      94 -64.7586      95 -64.7425
      96 -65.5750      97 -65.5352      98 -65.5686      99 -65.5797     100 -65.5706
     101 -65.5680     102 -65.5658     103 -65.5711     104 -65.5762     105 -65.5612
     106 -65.6184     107 -65.5652     108 -65.5720     109 -65.5448     110 -65.5765
     111 -65.5776     112 -64.6393     113 -64.7038     114 -64.6444     115 -64.6420
     116 -64.6560     117 -64.6241     118 -64.6326     119 -64.6524     120 -64.6526
     121 -64.6533     122 -64.6508     123 -64.6512     124 -64.6382     125 -64.6278
     126 -64.6531     127 -64.6440     128 -65.4817     129 -65.4357     130 -65.4524
     131 -65.4607     132 -65.4451     133 -65.4354     134 -65.4518     135 -65.4370
     136 -65.4458     137 -65.4396     138 -65.4789     139 -65.4556     140 -65.4604
     141 -65.4355     142 -65.4213     143 -65.4387     144 -64.7036     145 -64.3766
     146 -64.4254     147 -64.4277     148 -64.4296     149 -64.4091     150 -64.4229
     151 -64.4126     152 -64.4269     153 -64.4098     154 -64.4656     155 -64.4223
     156 -64.4268     157 -64.3983     158 -64.4378     159 -64.4181     160 -65.4555
     161 -65.4701     162 -65.4437     163 -65.4321     164 -65.4413     165 -65.4354
     166 -65.4307     167 -65.4380     168 -65.4655     169 -65.4396     170 -65.4390
     171 -65.4289     172 -65.4079     173 -65.4184     174 -65.4460     175 -65.4373
     176 -64.3996     177 -64.3853     178 -64.6887     179 -64.4033     180 -64.3995
     181 -64.3805     182 -64.4047     183 -64.3934     184 -64.4568     185 -64.3723
     186 -64.3958     187 -64.3930     188 -64.4004     189 -64.3881     190 -64.3946
     191 -64.3881     192 -65.5365     193 -65.5340     194 -65.5217     195 -65.5249
     196 -65.5251     197 -65.5120     198 -65.5258     199 -65.5185     200 -65.5319
     201 -65.5695     202 -65.5255     203 -65.5180     204 -65.5227     205 -65.4518
     206 -65.5174     207 -65.5313     208 -41.6556



 E-fermi :  -0.8670     XC(G=0):  -6.7119     alpha+bet : -9.1957

 Fermi energy:        -1.5397826283

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7903      1.00000
      2     -23.7645      1.00000
      3     -23.7541      1.00000
      4     -23.7509      1.00000
      5     -23.6381      1.00000
      6     -23.6282      1.00000
      7     -23.6148      1.00000
      8     -23.6130      1.00000
      9     -23.3737      1.00000
     10     -23.3438      1.00000
     11     -23.3365      1.00000
     12     -23.3184      1.00000
     13     -23.3050      1.00000
     14     -23.2864      1.00000
     15     -23.2720      1.00000
     16     -23.2535      1.00000
     17     -23.0711      1.00000
     18     -23.0464      1.00000
     19     -23.0329      1.00000
     20     -23.0205      1.00000
     21     -23.0186      1.00000
     22     -23.0130      1.00000
     23     -23.0003      1.00000
     24     -22.9962      1.00000
     25     -22.9922      1.00000
     26     -22.9802      1.00000
     27     -22.9618      1.00000
     28     -22.9586      1.00000
     29     -22.6272      1.00000
     30     -22.5930      1.00000
     31     -22.5763      1.00000
     32     -22.5553      1.00000
     33     -22.4579      1.00000
     34     -22.3885      1.00000
     35     -22.3723      1.00000
     36     -22.3583      1.00000
     37     -22.3513      1.00000
     38     -22.3307      1.00000
     39     -22.3168      1.00000
     40     -22.3108      1.00000
     41     -22.2999      1.00000
     42     -22.2985      1.00000
     43     -22.2797      1.00000
     44     -22.2689      1.00000
     45     -21.8525      1.00000
     46     -21.8508      1.00000
     47     -21.8321      1.00000
     48     -21.8285      1.00000
     49     -21.8259      1.00000
     50     -21.8245      1.00000
     51     -21.8224      1.00000
     52     -21.8184      1.00000
     53     -21.8158      1.00000
     54     -21.8125      1.00000
     55     -21.8114      1.00000
     56     -21.8100      1.00000
     57     -21.8036      1.00000
     58     -21.8014      1.00000
     59     -21.7995      1.00000
     60     -21.7975      1.00000
     61     -21.7959      1.00000
     62     -21.7931      1.00000
     63     -21.7840      1.00000
     64     -21.7803      1.00000
     65     -21.7396      1.00000
     66     -21.5479      1.00000
     67     -21.5058      1.00000
     68     -21.4903      1.00000
     69     -21.4874      1.00000
     70     -21.4685      1.00000
     71     -21.4145      1.00000
     72     -21.4049      1.00000
     73     -21.3930      1.00000
     74     -21.3738      1.00000
     75     -21.3720      1.00000
     76     -21.3614      1.00000
     77     -21.3573      1.00000
     78     -21.3542      1.00000
     79     -21.3488      1.00000
     80     -21.2652      1.00000
     81     -21.2345      1.00000
     82     -21.1780      1.00000
     83     -21.1396      1.00000
     84     -21.1217      1.00000
     85     -21.1012      1.00000
     86     -21.0970      1.00000
     87     -21.0804      1.00000
     88     -21.0616      1.00000
     89     -21.0599      1.00000
     90     -21.0447      1.00000
     91     -21.0361      1.00000
     92     -21.0187      1.00000
     93     -21.0055      1.00000
     94     -20.9969      1.00000
     95     -20.9911      1.00000
     96     -20.9878      1.00000
     97     -20.9833      1.00000
     98     -20.9769      1.00000
     99     -20.9627      1.00000
    100     -20.9520      1.00000
    101     -20.9515      1.00000
    102     -20.9452      1.00000
    103     -20.9389      1.00000
    104     -20.9353      1.00000
    105     -20.9312      1.00000
    106     -20.9284      1.00000
    107     -20.9218      1.00000
    108     -20.9208      1.00000
    109     -20.9012      1.00000
    110     -20.8965      1.00000
    111     -20.8852      1.00000
    112     -20.8579      1.00000
    113     -20.7669      1.00000
    114     -20.7466      1.00000
    115     -20.7401      1.00000
    116     -20.7337      1.00000
    117     -20.7278      1.00000
    118     -20.7209      1.00000
    119     -20.7174      1.00000
    120     -20.7111      1.00000
    121     -20.6353      1.00000
    122     -20.5575      1.00000
    123     -20.5519      1.00000
    124     -20.5511      1.00000
    125     -20.5496      1.00000
    126     -20.5452      1.00000
    127     -20.5421      1.00000
    128     -20.5376      1.00000
    129     -13.7380      1.00000
    130     -13.7167      1.00000
    131     -13.7142      1.00000
    132     -13.7072      1.00000
    133     -13.7037      1.00000
    134     -13.7023      1.00000
    135     -13.6972      1.00000
    136     -13.6959      1.00000
    137     -13.6875      1.00000
    138     -13.6837      1.00000
    139     -13.6798      1.00000
    140     -13.6785      1.00000
    141     -13.6779      1.00000
    142     -13.6779      1.00000
    143     -13.6755      1.00000
    144     -13.6674      1.00000
    145     -13.6660      1.00000
    146     -13.6655      1.00000
    147     -13.6645      1.00000
    148     -13.6604      1.00000
    149     -13.6573      1.00000
    150     -13.6557      1.00000
    151     -13.6531      1.00000
    152     -13.6520      1.00000
    153     -13.6503      1.00000
    154     -13.6450      1.00000
    155     -13.6393      1.00000
    156     -13.6372      1.00000
    157     -13.6359      1.00000
    158     -13.6327      1.00000
    159     -13.6323      1.00000
    160     -13.6315      1.00000
    161     -13.6301      1.00000
    162     -13.6285      1.00000
    163     -13.6267      1.00000
    164     -13.6170      1.00000
    165     -13.6151      1.00000
    166     -13.6059      1.00000
    167     -13.6032      1.00000
    168     -13.5936      1.00000
    169     -13.5888      1.00000
    170     -13.5868      1.00000
    171     -13.5817      1.00000
    172     -13.5790      1.00000
    173     -13.5706      1.00000
    174     -13.4826      1.00000
    175     -13.4600      1.00000
    176     -13.4129      1.00000
    177     -11.7985      1.00000
    178     -11.6843      1.00000
    179     -11.6179      1.00000
    180     -11.5813      1.00000
    181     -11.1983      1.00000
    182     -11.1932      1.00000
    183     -11.0758      1.00000
    184     -11.0636      1.00000
    185     -11.0230      1.00000
    186     -10.9474      1.00000
    187     -10.9411      1.00000
    188     -10.8995      1.00000
    189     -10.8940      1.00000
    190     -10.8333      1.00000
    191     -10.7959      1.00000
    192     -10.7380      1.00000
    193     -10.3977      1.00000
    194     -10.3650      1.00000
    195     -10.3159      1.00000
    196     -10.3016      1.00000
    197     -10.2629      1.00000
    198     -10.2245      1.00000
    199     -10.1814      1.00000
    200     -10.1524      1.00000
    201     -10.0732      1.00000
    202     -10.0479      1.00000
    203     -10.0209      1.00000
    204     -10.0105      1.00000
    205      -9.4648      1.00000
    206      -9.2808      1.00000
    207      -9.1643      1.00000
    208      -9.1462      1.00000
    209      -9.1264      1.00000
    210      -9.1103      1.00000
    211      -9.0942      1.00000
    212      -9.0826      1.00000
    213      -9.0711      1.00000
    214      -9.0298      1.00000
    215      -9.0082      1.00000
    216      -8.9010      1.00000
    217      -8.8647      1.00000
    218      -8.7176      1.00000
    219      -8.6608      1.00000
    220      -8.6308      1.00000
    221      -8.5027      1.00000
    222      -8.4150      1.00000
    223      -8.3089      1.00000
    224      -8.2617      1.00000
    225      -8.2384      1.00000
    226      -8.2309      1.00000
    227      -8.2153      1.00000
    228      -8.2131      1.00000
    229      -8.1944      1.00000
    230      -8.1929      1.00000
    231      -8.1815      1.00000
    232      -8.1541      1.00000
    233      -8.1219      1.00000
    234      -8.1049      1.00000
    235      -8.0887      1.00000
    236      -8.0739      1.00000
    237      -8.0493      1.00000
    238      -8.0321      1.00000
    239      -8.0247      1.00000
    240      -8.0057      1.00000
    241      -7.9817      1.00000
    242      -7.9613      1.00000
    243      -7.9419      1.00000
    244      -7.9119      1.00000
    245      -7.8550      1.00000
    246      -7.8397      1.00000
    247      -7.8305      1.00000
    248      -7.7969      1.00000
    249      -7.7790      1.00000
    250      -7.7631      1.00000
    251      -7.7560      1.00000
    252      -7.7016      1.00000
    253      -7.6842      1.00000
    254      -7.6662      1.00000
    255      -7.6568      1.00000
    256      -7.6347      1.00000
    257      -7.5833      1.00000
    258      -7.3019      1.00000
    259      -7.1089      1.00000
    260      -7.0386      1.00000
    261      -7.0299      1.00000
    262      -7.0228      1.00000
    263      -7.0097      1.00000
    264      -7.0044      1.00000
    265      -6.9882      1.00000
    266      -6.9806      1.00000
    267      -6.9716      1.00000
    268      -6.9701      1.00000
    269      -6.9501      1.00000
    270      -6.8860      1.00000
    271      -6.8787      1.00000
    272      -6.8383      1.00000
    273      -6.8301      1.00000
    274      -6.8241      1.00000
    275      -6.8181      1.00000
    276      -6.8132      1.00000
    277      -6.8033      1.00000
    278      -6.7716      1.00000
    279      -6.7472      1.00000
    280      -6.6831      1.00000
    281      -6.6709      1.00000
    282      -6.6636      1.00000
    283      -6.6563      1.00000
    284      -6.6497      1.00000
    285      -6.6266      1.00000
    286      -6.6146      1.00000
    287      -6.6000      1.00000
    288      -6.5484      1.00000
    289      -6.5310      1.00000
    290      -6.5244      1.00000
    291      -6.5017      1.00000
    292      -6.4923      1.00000
    293      -6.4904      1.00000
    294      -6.4556      1.00000
    295      -6.4272      1.00000
    296      -6.4218      1.00000
    297      -6.4010      1.00000
    298      -6.3749      1.00000
    299      -6.3711      1.00000
    300      -6.3465      1.00000
    301      -6.3351      1.00000
    302      -6.3314      1.00000
    303      -6.3295      1.00000
    304      -6.2748      1.00000
    305      -6.2380      1.00000
    306      -6.2076      1.00000
    307      -6.1265      1.00000
    308      -6.1124      1.00000
    309      -6.0872      1.00000
    310      -6.0061      1.00000
    311      -5.9955      1.00000
    312      -5.9851      1.00000
    313      -5.9734      1.00000
    314      -5.9490      1.00000
    315      -5.8029      1.00000
    316      -5.7607      1.00000
    317      -5.6925      1.00000
    318      -5.6613      1.00000
    319      -5.6358      1.00000
    320      -5.6313      1.00000
    321      -5.6066      1.00000
    322      -5.5957      1.00000
    323      -5.5770      1.00000
    324      -5.5576      1.00000
    325      -5.5455      1.00000
    326      -5.5352      1.00000
    327      -5.5074      1.00000
    328      -5.4765      1.00000
    329      -5.4730      1.00000
    330      -5.4157      1.00000
    331      -5.3825      1.00000
    332      -5.3715      1.00000
    333      -5.3288      1.00000
    334      -5.2969      1.00000
    335      -5.2638      1.00000
    336      -5.2276      1.00000
    337      -5.2015      1.00000
    338      -5.1929      1.00000
    339      -5.1785      1.00000
    340      -5.1697      1.00000
    341      -5.1647      1.00000
    342      -5.1520      1.00000
    343      -5.1499      1.00000
    344      -5.1357      1.00000
    345      -5.1270      1.00000
    346      -5.1085      1.00000
    347      -5.0922      1.00000
    348      -5.0839      1.00000
    349      -5.0515      1.00000
    350      -5.0244      1.00000
    351      -5.0199      1.00000
    352      -5.0026      1.00000
    353      -4.9933      1.00000
    354      -4.9872      1.00000
    355      -4.9752      1.00000
    356      -4.9692      1.00000
    357      -4.9546      1.00000
    358      -4.9458      1.00000
    359      -4.9335      1.00000
    360      -4.9110      1.00000
    361      -4.9009      1.00000
    362      -4.8858      1.00000
    363      -4.8753      1.00000
    364      -4.8506      1.00000
    365      -4.8376      1.00000
    366      -4.8189      1.00000
    367      -4.8032      1.00000
    368      -4.7989      1.00000
    369      -4.7841      1.00000
    370      -4.7637      1.00000
    371      -4.7432      1.00000
    372      -4.7337      1.00000
    373      -4.7167      1.00000
    374      -4.6923      1.00000
    375      -4.6879      1.00000
    376      -4.6796      1.00000
    377      -4.6723      1.00000
    378      -4.6681      1.00000
    379      -4.6534      1.00000
    380      -4.6406      1.00000
    381      -4.6330      1.00000
    382      -4.6288      1.00000
    383      -4.6054      1.00000
    384      -4.5989      1.00000
    385      -4.5873      1.00000
    386      -4.5839      1.00000
    387      -4.5714      1.00000
    388      -4.5556      1.00000
    389      -4.5325      1.00000
    390      -4.5093      1.00000
    391      -4.4959      1.00000
    392      -4.4554      1.00000
    393      -4.4453      1.00000
    394      -4.4252      1.00000
    395      -4.3907      1.00000
    396      -4.3874      1.00000
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    399      -4.3502      1.00000
    400      -4.3403      1.00000
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    407      -4.2043      1.00000
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    411      -4.1369      1.00000
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    421      -3.9927      1.00000
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    425      -3.9034      1.00000
    426      -3.8919      1.00000
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    428      -3.8530      1.00000
    429      -3.8441      1.00000
    430      -3.8237      1.00000
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    432      -3.8038      1.00000
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    462      -3.4637      1.00000
    463      -3.4426      1.00000
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    466      -3.4171      1.00000
    467      -3.3916      1.00000
    468      -3.3879      1.00000
    469      -3.3599      1.00000
    470      -3.3365      1.00000
    471      -3.3225      1.00000
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    480      -3.2459      1.00000
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    488      -3.1391      1.00000
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    491      -3.0805      1.00000
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    493      -3.0749      1.00000
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    728      11.4037      0.00000
    729      11.4090      0.00000
    730      11.4370      0.00000
    731      11.4753      0.00000
    732      11.4853      0.00000
    733      11.4959      0.00000
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    736      11.5576      0.00000
    737      11.5721      0.00000
    738      11.5794      0.00000
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    740      11.6091      0.00000
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    765      11.9454      0.00000
    766      11.9739      0.00000
    767      11.9945      0.00000
    768      12.0050      0.00000
 Fermi energy:        -0.8669723099

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7895      1.00000
      2     -23.7636      1.00000
      3     -23.7526      1.00000
      4     -23.7506      1.00000
      5     -23.6380      1.00000
      6     -23.6269      1.00000
      7     -23.6144      1.00000
      8     -23.6115      1.00000
      9     -23.3722      1.00000
     10     -23.3427      1.00000
     11     -23.3352      1.00000
     12     -23.3178      1.00000
     13     -23.3036      1.00000
     14     -23.2849      1.00000
     15     -23.2709      1.00000
     16     -23.2526      1.00000
     17     -23.0692      1.00000
     18     -23.0458      1.00000
     19     -23.0307      1.00000
     20     -23.0201      1.00000
     21     -23.0182      1.00000
     22     -23.0127      1.00000
     23     -22.9993      1.00000
     24     -22.9953      1.00000
     25     -22.9918      1.00000
     26     -22.9781      1.00000
     27     -22.9612      1.00000
     28     -22.9561      1.00000
     29     -22.6252      1.00000
     30     -22.5919      1.00000
     31     -22.5741      1.00000
     32     -22.5548      1.00000
     33     -22.4564      1.00000
     34     -22.3874      1.00000
     35     -22.3707      1.00000
     36     -22.3578      1.00000
     37     -22.3495      1.00000
     38     -22.3296      1.00000
     39     -22.3155      1.00000
     40     -22.3093      1.00000
     41     -22.2992      1.00000
     42     -22.2973      1.00000
     43     -22.2782      1.00000
     44     -22.2676      1.00000
     45     -21.8528      1.00000
     46     -21.8503      1.00000
     47     -21.8333      1.00000
     48     -21.8284      1.00000
     49     -21.8260      1.00000
     50     -21.8237      1.00000
     51     -21.8222      1.00000
     52     -21.8184      1.00000
     53     -21.8156      1.00000
     54     -21.8124      1.00000
     55     -21.8113      1.00000
     56     -21.8098      1.00000
     57     -21.8035      1.00000
     58     -21.8013      1.00000
     59     -21.7992      1.00000
     60     -21.7974      1.00000
     61     -21.7954      1.00000
     62     -21.7922      1.00000
     63     -21.7828      1.00000
     64     -21.7802      1.00000
     65     -21.7368      1.00000
     66     -21.5460      1.00000
     67     -21.5049      1.00000
     68     -21.4891      1.00000
     69     -21.4853      1.00000
     70     -21.4670      1.00000
     71     -21.4138      1.00000
     72     -21.4043      1.00000
     73     -21.3923      1.00000
     74     -21.3736      1.00000
     75     -21.3715      1.00000
     76     -21.3613      1.00000
     77     -21.3572      1.00000
     78     -21.3539      1.00000
     79     -21.3487      1.00000
     80     -21.2589      1.00000
     81     -21.2207      1.00000
     82     -21.1528      1.00000
     83     -21.1357      1.00000
     84     -21.1192      1.00000
     85     -21.0938      1.00000
     86     -21.0820      1.00000
     87     -21.0711      1.00000
     88     -21.0549      1.00000
     89     -21.0515      1.00000
     90     -21.0372      1.00000
     91     -21.0160      1.00000
     92     -21.0077      1.00000
     93     -21.0012      1.00000
     94     -20.9941      1.00000
     95     -20.9856      1.00000
     96     -20.9836      1.00000
     97     -20.9803      1.00000
     98     -20.9671      1.00000
     99     -20.9603      1.00000
    100     -20.9511      1.00000
    101     -20.9493      1.00000
    102     -20.9418      1.00000
    103     -20.9374      1.00000
    104     -20.9312      1.00000
    105     -20.9295      1.00000
    106     -20.9231      1.00000
    107     -20.9131      1.00000
    108     -20.8982      1.00000
    109     -20.8900      1.00000
    110     -20.8856      1.00000
    111     -20.8819      1.00000
    112     -20.7491      1.00000
    113     -20.7411      1.00000
    114     -20.7350      1.00000
    115     -20.7282      1.00000
    116     -20.7214      1.00000
    117     -20.7191      1.00000
    118     -20.7173      1.00000
    119     -20.7119      1.00000
    120     -20.6801      1.00000
    121     -20.5760      1.00000
    122     -20.5575      1.00000
    123     -20.5518      1.00000
    124     -20.5511      1.00000
    125     -20.5496      1.00000
    126     -20.5452      1.00000
    127     -20.5421      1.00000
    128     -20.5376      1.00000
    129     -13.7379      1.00000
    130     -13.7168      1.00000
    131     -13.7141      1.00000
    132     -13.7072      1.00000
    133     -13.7037      1.00000
    134     -13.7022      1.00000
    135     -13.6972      1.00000
    136     -13.6961      1.00000
    137     -13.6875      1.00000
    138     -13.6837      1.00000
    139     -13.6798      1.00000
    140     -13.6785      1.00000
    141     -13.6779      1.00000
    142     -13.6779      1.00000
    143     -13.6755      1.00000
    144     -13.6674      1.00000
    145     -13.6658      1.00000
    146     -13.6655      1.00000
    147     -13.6645      1.00000
    148     -13.6604      1.00000
    149     -13.6573      1.00000
    150     -13.6557      1.00000
    151     -13.6533      1.00000
    152     -13.6520      1.00000
    153     -13.6503      1.00000
    154     -13.6450      1.00000
    155     -13.6393      1.00000
    156     -13.6372      1.00000
    157     -13.6359      1.00000
    158     -13.6327      1.00000
    159     -13.6323      1.00000
    160     -13.6315      1.00000
    161     -13.6301      1.00000
    162     -13.6285      1.00000
    163     -13.6267      1.00000
    164     -13.6170      1.00000
    165     -13.6151      1.00000
    166     -13.6059      1.00000
    167     -13.6032      1.00000
    168     -13.5936      1.00000
    169     -13.5888      1.00000
    170     -13.5868      1.00000
    171     -13.5817      1.00000
    172     -13.5790      1.00000
    173     -13.5705      1.00000
    174     -13.4822      1.00000
    175     -13.4592      1.00000
    176     -13.4122      1.00000
    177     -11.7963      1.00000
    178     -11.6811      1.00000
    179     -11.6135      1.00000
    180     -11.5764      1.00000
    181     -11.1958      1.00000
    182     -11.1905      1.00000
    183     -11.0678      1.00000
    184     -11.0632      1.00000
    185     -11.0196      1.00000
    186     -10.9420      1.00000
    187     -10.9353      1.00000
    188     -10.8962      1.00000
    189     -10.8901      1.00000
    190     -10.8280      1.00000
    191     -10.7906      1.00000
    192     -10.7302      1.00000
    193     -10.3889      1.00000
    194     -10.3584      1.00000
    195     -10.3123      1.00000
    196     -10.2934      1.00000
    197     -10.2603      1.00000
    198     -10.2221      1.00000
    199     -10.1781      1.00000
    200     -10.1463      1.00000
    201     -10.0642      1.00000
    202     -10.0423      1.00000
    203     -10.0131      1.00000
    204     -10.0086      1.00000
    205      -9.4606      1.00000
    206      -9.2729      1.00000
    207      -9.1454      1.00000
    208      -9.1370      1.00000
    209      -9.1188      1.00000
    210      -9.0899      1.00000
    211      -9.0823      1.00000
    212      -9.0788      1.00000
    213      -9.0690      1.00000
    214      -9.0194      1.00000
    215      -9.0034      1.00000
    216      -8.8882      1.00000
    217      -8.8493      1.00000
    218      -8.7036      1.00000
    219      -8.6526      1.00000
    220      -8.6245      1.00000
    221      -8.4807      1.00000
    222      -8.4070      1.00000
    223      -8.3064      1.00000
    224      -8.2592      1.00000
    225      -8.2323      1.00000
    226      -8.2213      1.00000
    227      -8.2142      1.00000
    228      -8.2009      1.00000
    229      -8.1936      1.00000
    230      -8.1824      1.00000
    231      -8.1787      1.00000
    232      -8.1516      1.00000
    233      -8.1042      1.00000
    234      -8.0918      1.00000
    235      -8.0811      1.00000
    236      -8.0681      1.00000
    237      -8.0407      1.00000
    238      -8.0167      1.00000
    239      -7.9982      1.00000
    240      -7.9644      1.00000
    241      -7.9542      1.00000
    242      -7.9508      1.00000
    243      -7.8929      1.00000
    244      -7.8396      1.00000
    245      -7.8336      1.00000
    246      -7.7952      1.00000
    247      -7.7861      1.00000
    248      -7.7701      1.00000
    249      -7.7577      1.00000
    250      -7.6977      1.00000
    251      -7.6826      1.00000
    252      -7.6651      1.00000
    253      -7.6541      1.00000
    254      -7.6364      1.00000
    255      -7.5943      1.00000
    256      -7.2102      1.00000
    257      -7.0397      1.00000
    258      -7.0323      1.00000
    259      -7.0224      1.00000
    260      -7.0117      1.00000
    261      -7.0015      1.00000
    262      -6.9915      1.00000
    263      -6.9865      1.00000
    264      -6.9721      1.00000
    265      -6.9705      1.00000
    266      -6.9506      1.00000
    267      -6.9288      1.00000
    268      -6.8816      1.00000
    269      -6.8583      1.00000
    270      -6.8373      1.00000
    271      -6.8245      1.00000
    272      -6.8215      1.00000
    273      -6.8125      1.00000
    274      -6.8024      1.00000
    275      -6.7690      1.00000
    276      -6.7369      1.00000
    277      -6.6932      1.00000
    278      -6.6730      1.00000
    279      -6.6587      1.00000
    280      -6.6520      1.00000
    281      -6.6499      1.00000
    282      -6.6357      1.00000
    283      -6.6188      1.00000
    284      -6.5978      1.00000
    285      -6.5921      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
-14.253  -0.001  -0.016 -13.507  -0.001  -0.014   0.000   0.001
 -0.001 -14.270  -0.004  -0.001 -13.522  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.277  -0.014  -0.003 -13.528   0.001   0.001
-13.507  -0.001  -0.014 -12.795  -0.001  -0.013   0.000   0.001
 -0.001 -13.522  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.528  -0.013  -0.003 -12.815   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.253  -0.001  -0.016 -13.507  -0.001  -0.014   0.000   0.001
 -0.001 -14.270  -0.004  -0.001 -13.522  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.277  -0.014  -0.003 -13.528   0.001   0.001
-13.507  -0.001  -0.014 -12.795  -0.001  -0.013   0.000   0.001
 -0.001 -13.522  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.528  -0.013  -0.003 -12.815   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.879   0.052  -0.151  -0.833  -0.055   0.136   0.019   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.052   2.756  -0.024  -0.055  -0.726   0.020  -0.051  -0.009  -0.005   0.029  -0.021   0.001  -0.011
 -0.151  -0.024   2.623   0.136   0.020  -0.599   0.022   0.004  -0.008  -0.005  -0.009  -0.027   0.008
 -0.833  -0.055   0.136   0.790   0.058  -0.119  -0.029   0.001  -0.007  -0.002  -0.015   0.004   0.006
 -0.055  -0.726   0.020   0.058   0.701  -0.016   0.076  -0.002   0.004  -0.026   0.017  -0.000   0.010
  0.136   0.020  -0.599  -0.119  -0.016   0.580  -0.034   0.001   0.008   0.004   0.008   0.023  -0.006
  0.019  -0.051   0.022  -0.029   0.076  -0.034   0.183  -0.006  -0.008   0.004   0.001  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.008  -0.007   0.004   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.009  -0.015   0.017   0.008   0.001   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.001  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.008   0.006   0.010  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.006
    4        0.025   5.959   0.028   6.012
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.010
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.022
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.476   0.000   0.884
   19        0.408   0.476   0.000   0.884
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.477   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.885
   26        0.409   0.477   0.000   0.886
   27        0.410   0.478   0.000   0.888
   28        0.408   0.475   0.000   0.884
   29        0.409   0.476   0.000   0.885
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.045   0.000   1.714
   33        0.669   1.043   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.667   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.713
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.043   0.000   1.713
   43        0.670   1.045   0.000   1.714
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.670   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.044   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.045   0.000   1.716
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.671   1.045   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.714
   63        0.671   1.044   0.000   1.715
   64        0.675   1.050   0.000   1.724
   65        0.673   1.047   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.713
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.043   0.000   1.714
   76        0.672   1.043   0.000   1.715
   77        0.672   1.043   0.000   1.715
   78        0.672   1.043   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.707   0.000   5.259
   81        1.551   3.700   0.000   5.251
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.702   0.000   5.253
   96        1.552   3.739   0.000   5.292
   97        1.553   3.737   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.282
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.285
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.286
  104        1.551   3.734   0.000   5.285
  105        1.551   3.735   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.736   0.000   5.287
  108        1.551   3.735   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.734   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.204
  114        1.552   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.257
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.706   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.753   0.000   5.304
  131        1.550   3.752   0.000   5.302
  132        1.550   3.753   0.000   5.303
  133        1.550   3.753   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.757   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.635   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.554   3.692   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.691   0.000   5.243
  157        1.553   3.693   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.732   0.000   5.288
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.288
  165        1.555   3.734   0.000   5.288
  166        1.555   3.733   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.733   0.000   5.288
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.253
  178        1.557   3.641   0.000   5.198
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.251
  183        1.554   3.699   0.000   5.253
  184        1.554   3.699   0.000   5.253
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.554   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.741   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.553   3.744   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.690   5.980   7.125
--------------------------------------------------
tot        237.898 629.222   6.423 873.544



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45       -0.000   0.000   0.000   0.000
   46        0.000   0.000   0.000   0.000
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.063
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114        0.000  -0.000   0.000  -0.000
  115       -0.000  -0.000   0.000  -0.000
  116        0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119        0.000   0.000   0.000   0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000  -0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000  -0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134       -0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143       -0.000  -0.000   0.000  -0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147        0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151        0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190        0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198       -0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202        0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.197   2.645   2.880

    FORLOC:  cpu time      0.0166: real time      0.0168
    FORHF :  cpu time    168.7411: real time    171.0364
    FORNL :  cpu time      0.6442: real time      0.6471
    STRESS:  cpu time      2.0575: real time      2.0669
    FORCOR:  cpu time      0.0305: real time      0.0306
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14296.27188-13305.20768-14467.00456   379.74373  -311.68037   958.29051
  Hartree  8856.07962  9796.41741  8750.97745   245.10091  -205.55878   752.10841
  E(xc)   -3237.59757 -3234.00442 -3237.05133    -1.08671     0.18839     0.07580
  Local  -10620.60905-12526.78467-10329.74052  -626.94604   518.94442 -1707.27395
  n-local  -222.24197  -279.26245  -247.54565    13.72636    -0.63660    -1.49604
  augment   747.41631   752.22522   751.01913    -2.14553     0.32290    -0.54677
  Kinetic 19503.49743 19513.58822 19523.20386    -1.52741    13.79169    -1.37166
  Fock    -3108.61307 -3103.02161 -3108.36221    -1.14482    -1.16046     0.32268
  -------------------------------------------------------------------------------------
  Total     -78.43372   -86.14350   -64.59736     5.72048    14.21119     0.10896
  in kB     -41.46326   -45.53896   -34.14879     3.02408     7.51261     0.05760
  external pressure =      -40.38 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
 -----------------------------------------------------------------------------------------------
   0.487E+01 -.229E+02 0.346E+02   -.513E+01 0.227E+02 -.341E+02   0.201E+00 0.170E+00 -.402E+00
   -.109E+01 -.142E+02 0.243E+02   0.776E+00 0.138E+02 -.239E+02   0.242E+00 0.327E+00 -.339E+00
   -.589E+01 0.124E+02 0.439E+02   0.575E+01 -.128E+02 -.433E+02   0.998E-01 0.313E+00 -.522E+00
   0.126E+01 -.118E+02 0.364E+02   -.153E+01 0.114E+02 -.358E+02   0.209E+00 0.310E+00 -.456E+00
   0.891E+00 -.121E+02 0.364E+02   -.117E+01 0.118E+02 -.359E+02   0.214E+00 0.247E+00 -.436E+00
   0.356E+01 -.727E+01 0.297E+02   -.384E+01 0.695E+01 -.292E+02   0.212E+00 0.244E+00 -.436E+00
   0.560E+01 -.496E+01 0.353E+02   -.592E+01 0.463E+01 -.348E+02   0.248E+00 0.259E+00 -.441E+00
   0.293E+01 -.907E+01 0.339E+02   -.324E+01 0.875E+01 -.334E+02   0.242E+00 0.249E+00 -.435E+00
   0.927E+00 0.579E+01 -.337E+02   -.699E+00 -.544E+01 0.331E+02   -.179E+00 -.285E+00 0.477E+00
   0.475E+00 0.103E+02 -.346E+02   -.252E+00 -.100E+02 0.341E+02   -.172E+00 -.243E+00 0.441E+00
   -.388E+01 0.149E+02 -.339E+02   0.413E+01 -.145E+02 0.333E+02   -.187E+00 -.263E+00 0.477E+00
   -.192E+01 0.937E+01 -.315E+02   0.222E+01 -.905E+01 0.310E+02   -.224E+00 -.254E+00 0.425E+00
   -.529E+01 0.416E+01 -.310E+02   0.560E+01 -.384E+01 0.305E+02   -.241E+00 -.252E+00 0.443E+00
   -.166E+02 0.209E+02 -.708E+02   0.166E+02 -.204E+02 0.697E+02   -.626E-03 -.393E+00 0.807E+00
   -.292E+00 0.126E+02 -.352E+02   0.607E+00 -.123E+02 0.346E+02   -.245E+00 -.276E+00 0.448E+00
   -.322E+01 0.722E+01 -.327E+02   0.348E+01 -.688E+01 0.321E+02   -.207E+00 -.263E+00 0.423E+00
   -.168E+02 -.355E+01 -.641E+01   0.158E+02 0.331E+01 0.556E+01   0.112E+01 0.277E+00 0.884E+00
   -.142E+02 -.735E+01 -.540E+01   0.133E+02 0.660E+01 0.458E+01   0.968E+00 0.850E+00 0.851E+00
   -.138E+02 -.696E+01 -.559E+01   0.130E+02 0.615E+01 0.484E+01   0.872E+00 0.898E+00 0.782E+00
   -.114E+02 -.792E+01 -.232E+01   0.109E+02 0.714E+01 0.182E+01   0.445E+00 0.869E+00 0.517E+00
   -.129E+02 -.689E+01 -.685E+01   0.120E+02 0.622E+01 0.597E+01   0.890E+00 0.757E+00 0.917E+00
   -.138E+02 -.669E+01 -.503E+01   0.130E+02 0.592E+01 0.418E+01   0.925E+00 0.860E+00 0.891E+00
   -.136E+02 -.699E+01 -.527E+01   0.127E+02 0.624E+01 0.454E+01   0.995E+00 0.844E+00 0.759E+00
   0.143E+02 0.765E+01 0.554E+01   -.134E+02 -.689E+01 -.467E+01   -.930E+00 -.849E+00 -.900E+00
   0.136E+02 0.562E+01 0.561E+01   -.128E+02 -.486E+01 -.483E+01   -.901E+00 -.852E+00 -.814E+00
   0.155E+02 0.627E+01 0.999E+01   -.147E+02 -.562E+01 -.929E+01   -.846E+00 -.734E+00 -.723E+00
   0.145E+02 0.103E+02 0.639E+01   -.137E+02 -.936E+01 -.546E+01   -.895E+00 -.102E+01 -.967E+00
   0.139E+02 0.710E+01 0.450E+01   -.130E+02 -.635E+01 -.377E+01   -.989E+00 -.841E+00 -.754E+00
   0.130E+02 0.122E+01 0.251E+01   -.121E+02 -.532E+00 -.168E+01   -.955E+00 -.772E+00 -.869E+00
   0.137E+02 0.755E+01 0.539E+01   -.128E+02 -.677E+01 -.470E+01   -.980E+00 -.862E+00 -.719E+00
   0.133E+02 0.909E+01 0.343E+01   -.124E+02 -.844E+01 -.262E+01   -.101E+01 -.716E+00 -.833E+00
   -.216E+02 -.144E+02 -.218E+02   0.236E+02 0.147E+02 0.212E+02   -.200E+01 -.218E+00 0.575E+00
   -.185E+02 -.180E+02 -.236E+02   0.206E+02 0.183E+02 0.229E+02   -.208E+01 -.376E+00 0.808E+00
   -.254E+02 -.116E+02 -.160E+02   0.273E+02 0.118E+02 0.155E+02   -.193E+01 -.238E+00 0.549E+00
   -.218E+02 -.660E+01 -.248E+02   0.239E+02 0.681E+01 0.241E+02   -.206E+01 -.197E+00 0.673E+00
   -.209E+02 -.122E+02 -.218E+02   0.229E+02 0.125E+02 0.211E+02   -.197E+01 -.211E+00 0.742E+00
   -.210E+02 -.148E+02 -.196E+02   0.230E+02 0.151E+02 0.190E+02   -.202E+01 -.381E+00 0.591E+00
   -.192E+02 -.133E+02 -.192E+02   0.212E+02 0.136E+02 0.185E+02   -.199E+01 -.283E+00 0.726E+00
   -.193E+02 -.108E+02 -.203E+02   0.214E+02 0.111E+02 0.197E+02   -.207E+01 -.330E+00 0.658E+00
   0.268E+02 0.795E+01 0.191E+02   -.294E+02 -.855E+01 -.187E+02   0.252E+01 0.587E+00 -.437E+00
   0.223E+02 0.130E+02 0.212E+02   -.244E+02 -.132E+02 -.204E+02   0.199E+01 0.225E+00 -.846E+00
   0.211E+02 0.144E+02 0.217E+02   -.232E+02 -.146E+02 -.211E+02   0.199E+01 0.277E+00 -.667E+00
   0.205E+02 0.140E+02 0.197E+02   -.226E+02 -.143E+02 -.192E+02   0.198E+01 0.243E+00 -.534E+00
   -.155E+00 0.108E+02 0.255E+02   -.283E+01 -.115E+02 -.244E+02   0.293E+01 0.732E+00 -.116E+01
   0.210E+02 0.122E+02 0.199E+02   -.230E+02 -.125E+02 -.193E+02   0.190E+01 0.277E+00 -.612E+00
   0.208E+02 0.118E+02 0.214E+02   -.229E+02 -.121E+02 -.207E+02   0.201E+01 0.250E+00 -.683E+00
   0.210E+02 0.130E+02 0.201E+02   -.231E+02 -.133E+02 -.194E+02   0.202E+01 0.313E+00 -.673E+00
   -.852E+01 0.455E+01 -.272E+02   0.110E+02 -.467E+01 0.245E+02   -.243E+01 0.122E+00 0.258E+01
   0.709E+01 0.210E+01 -.403E+02   -.391E+01 -.263E+01 0.377E+02   -.314E+01 0.526E+00 0.257E+01
   -.106E+02 0.132E+02 -.287E+02   0.129E+02 -.129E+02 0.260E+02   -.228E+01 -.322E+00 0.271E+01
   -.996E+01 0.101E+02 -.306E+02   0.122E+02 -.983E+01 0.276E+02   -.223E+01 -.247E+00 0.299E+01
   -.936E+01 0.833E+01 -.296E+02   0.116E+02 -.813E+01 0.268E+02   -.221E+01 -.199E+00 0.274E+01
   -.142E+02 0.872E+01 -.340E+02   0.160E+02 -.857E+01 0.306E+02   -.174E+01 -.146E+00 0.337E+01
   -.730E+01 0.111E+02 -.293E+02   0.966E+01 -.109E+02 0.264E+02   -.231E+01 -.249E+00 0.286E+01
   -.882E+01 0.109E+02 -.281E+02   0.111E+02 -.106E+02 0.254E+02   -.221E+01 -.371E+00 0.272E+01
   0.124E+02 -.144E+02 0.308E+02   -.147E+02 0.141E+02 -.279E+02   0.228E+01 0.278E+00 -.285E+01
   0.102E+02 -.101E+02 0.267E+02   -.125E+02 0.988E+01 -.239E+02   0.226E+01 0.212E+00 -.269E+01
   0.971E+01 -.422E+01 0.302E+02   -.121E+02 0.375E+01 -.272E+02   0.233E+01 0.477E+00 -.291E+01
   0.900E+01 -.998E+01 0.310E+02   -.113E+02 0.968E+01 -.283E+02   0.229E+01 0.303E+00 -.265E+01
   0.386E+01 -.180E+02 0.295E+02   -.617E+01 0.175E+02 -.268E+02   0.227E+01 0.507E+00 -.270E+01
   0.873E+01 -.900E+01 0.279E+02   -.111E+02 0.875E+01 -.251E+02   0.230E+01 0.250E+00 -.279E+01
   0.944E+01 -.711E+01 0.300E+02   -.116E+02 0.687E+01 -.272E+02   0.213E+01 0.248E+00 -.277E+01
   0.920E+01 -.102E+02 0.307E+02   -.114E+02 0.989E+01 -.277E+02   0.218E+01 0.311E+00 -.292E+01
   0.296E+01 -.254E+02 0.574E+01   -.603E+01 0.236E+02 -.359E+01   0.301E+01 0.170E+01 -.211E+01
   -.267E+01 -.127E+02 -.166E+02   -.895E+00 0.109E+02 0.190E+02   0.350E+01 0.185E+01 -.230E+01
   -.151E+01 -.183E+02 -.139E+02   -.191E+01 0.162E+02 0.159E+02   0.336E+01 0.206E+01 -.196E+01
   -.168E+01 -.212E+02 -.132E+02   -.193E+01 0.189E+02 0.153E+02   0.354E+01 0.227E+01 -.205E+01
   -.952E+00 -.212E+02 -.129E+02   -.242E+01 0.190E+02 0.149E+02   0.332E+01 0.213E+01 -.195E+01
   0.519E+00 -.184E+02 -.147E+02   -.390E+01 0.162E+02 0.168E+02   0.332E+01 0.216E+01 -.203E+01
   -.469E+00 -.179E+02 -.130E+02   -.303E+01 0.157E+02 0.151E+02   0.344E+01 0.210E+01 -.203E+01
   -.955E-01 -.212E+02 -.132E+02   -.333E+01 0.190E+02 0.153E+02   0.337E+01 0.213E+01 -.199E+01
   0.219E+01 0.186E+02 0.143E+02   0.128E+01 -.165E+02 -.163E+02   -.342E+01 -.210E+01 0.197E+01
   0.234E+00 0.184E+02 0.119E+02   0.318E+01 -.161E+02 -.139E+02   -.335E+01 -.219E+01 0.199E+01
   0.142E+02 0.326E+02 0.235E+02   -.110E+02 -.302E+02 -.254E+02   -.318E+01 -.235E+01 0.186E+01
   0.717E+00 0.194E+02 0.132E+02   0.273E+01 -.175E+02 -.152E+02   -.339E+01 -.187E+01 0.201E+01
   -.168E-01 0.174E+02 0.149E+02   0.349E+01 -.153E+02 -.170E+02   -.341E+01 -.208E+01 0.201E+01
   0.838E+00 0.188E+02 0.939E+01   0.267E+01 -.167E+02 -.115E+02   -.344E+01 -.211E+01 0.205E+01
   -.204E+01 0.238E+02 0.172E+02   0.527E+01 -.215E+02 -.190E+02   -.318E+01 -.230E+01 0.176E+01
   0.100E+01 0.199E+02 0.144E+02   0.240E+01 -.177E+02 -.164E+02   -.334E+01 -.226E+01 0.194E+01
   0.699E+02 0.662E+02 -.187E+02   -.828E+02 -.788E+02 0.259E+02   0.105E+02 0.103E+02 -.588E+01
   0.666E+02 0.673E+02 -.188E+02   -.794E+02 -.800E+02 0.252E+02   0.104E+02 0.103E+02 -.514E+01
   0.657E+02 0.692E+02 -.159E+02   -.785E+02 -.817E+02 0.223E+02   0.104E+02 0.102E+02 -.524E+01
   0.653E+02 0.690E+02 -.188E+02   -.782E+02 -.817E+02 0.253E+02   0.104E+02 0.104E+02 -.527E+01
   -.265E+02 0.924E+02 -.335E+02   0.104E+02 -.105E+03 0.411E+02   0.132E+02 0.105E+02 -.615E+01
   0.631E+02 0.673E+02 -.188E+02   -.757E+02 -.800E+02 0.254E+02   0.102E+02 0.104E+02 -.534E+01
   0.656E+02 0.657E+02 -.176E+02   -.785E+02 -.783E+02 0.240E+02   0.105E+02 0.103E+02 -.522E+01
   0.656E+02 0.685E+02 -.197E+02   -.784E+02 -.810E+02 0.262E+02   0.105E+02 0.102E+02 -.530E+01
   -.665E+02 -.686E+02 0.148E+02   0.795E+02 0.812E+02 -.211E+02   -.105E+02 -.102E+02 0.516E+01
   -.643E+02 -.773E+02 0.141E+02   0.773E+02 0.894E+02 -.206E+02   -.105E+02 -.990E+01 0.527E+01
   -.696E+02 -.660E+02 0.183E+02   0.827E+02 0.783E+02 -.245E+02   -.106E+02 -.998E+01 0.507E+01
   -.692E+02 -.554E+02 0.834E+01   0.821E+02 0.679E+02 -.144E+02   -.104E+02 -.102E+02 0.491E+01
   -.650E+02 -.653E+02 0.169E+02   0.778E+02 0.778E+02 -.233E+02   -.104E+02 -.102E+02 0.523E+01
   -.651E+02 -.729E+02 0.211E+02   0.778E+02 0.861E+02 -.277E+02   -.103E+02 -.107E+02 0.537E+01
   -.623E+02 -.710E+02 0.236E+02   0.750E+02 0.839E+02 -.304E+02   -.103E+02 -.105E+02 0.549E+01
   -.633E+02 -.643E+02 0.200E+02   0.762E+02 0.768E+02 -.268E+02   -.104E+02 -.102E+02 0.556E+01
   -.295E+02 -.594E+02 -.842E+02   0.361E+02 0.672E+02 0.100E+03   -.539E+01 -.637E+01 -.131E+02
   -.120E+02 -.523E+02 -.110E+03   0.160E+02 0.610E+02 0.128E+03   -.320E+01 -.704E+01 -.143E+02
   -.358E+02 -.452E+02 -.903E+02   0.432E+02 0.529E+02 0.106E+03   -.596E+01 -.626E+01 -.127E+02
   -.335E+02 -.495E+02 -.899E+02   0.407E+02 0.572E+02 0.105E+03   -.587E+01 -.621E+01 -.126E+02
   -.323E+02 -.519E+02 -.919E+02   0.393E+02 0.597E+02 0.108E+03   -.571E+01 -.632E+01 -.129E+02
   -.349E+02 -.457E+02 -.939E+02   0.424E+02 0.530E+02 0.110E+03   -.608E+01 -.593E+01 -.127E+02
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 -----------------------------------------------------------------------------------------------
   0.179E+01 -.242E+01 0.319E+01   0.913E-12 0.323E-12 -.753E-12   -.148E+01 0.222E+01 -.264E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60420      2.63986      4.98841         0.001558      0.000451     -0.001323
      1.59334     -1.05198     11.89613         0.000158     -0.001709      0.000565
      1.80006     10.14629      5.01652        -0.001190     -0.002858      0.001404
     -0.18744      6.46918     11.88389         0.001986      0.000379     -0.001969
     10.91311      2.61449      5.00943         0.000550      0.001525      0.000103
      8.92534     -1.03892     11.88152        -0.000333      0.000993     -0.000253
      9.10193     10.12074      5.01730         0.000120      0.003252     -0.000847
      7.11920      6.48240     11.86603         0.001327      0.002020     -0.000454
     -0.05228      1.26591      1.86271         0.000102     -0.002073      0.001558
     -2.02214     -2.40534      8.75790         0.000245     -0.000249      0.001040
     -1.86214      8.76479      1.86394         0.000542     -0.001393      0.001036
     -3.82585      5.12275      8.74957         0.000189     -0.002129      0.001770
      7.28007      1.24695      1.88893         0.000134     -0.001009     -0.000366
      5.31475     -2.36679      8.72325         0.000908     -0.000659      0.001041
      5.48285      8.77799      1.86638        -0.000382      0.000204      0.000773
      3.48545      5.12006      8.75470        -0.000660     -0.000347      0.000002
      1.85963     -5.27009     12.34235         0.000431     -0.001381     -0.003797
      2.04268      5.94971      5.45256        -0.000587      0.004356      0.000341
      0.05927      2.29392     12.32534        -0.007239      0.002291     -0.002198
     11.18651     -1.58320      5.45429        -0.001149      0.000800      0.001712
      9.17843     -5.23888     12.33099        -0.002827      0.003614     -0.000873
      9.36993      5.94414      5.45258        -0.000753      0.002039     -0.000313
      7.37894      2.27735     12.33367         0.002836      0.004311     -0.001940
     -0.30346      5.45389      1.42179        -0.000982      0.000031      0.000437
     -2.27674      1.81454      8.31043         0.000142      0.000026     -0.000096
     -2.12199     12.95953      1.40604        -0.000900     -0.002287     -0.002897
     -4.10315      9.29614      8.31051         0.002554     -0.002241     -0.004217
      7.01740      5.44719      1.43356         0.001620     -0.000198      0.000304
      5.04333      1.78713      8.31088         0.001243     -0.000569     -0.000309
      5.22718     12.95947      1.42128        -0.005297      0.002447      0.000499
      3.22461      9.34147      8.30395        -0.003145     -0.000349      0.003185
      3.82980      5.38876      1.16255        -0.003938      0.000846     -0.001687
      1.84955      1.73482      8.04844         0.002803     -0.002092      0.001181
      2.03420     12.89051      1.13950        -0.004309     -0.000129     -0.002990
      0.02801      9.28563      8.04525        -0.002642      0.001684     -0.000547
     11.15652      5.38584      1.16724         0.003727      0.003773     -0.000848
      9.19540      1.74260      8.06902         0.003701      0.002845      0.002557
      9.34953     12.90992      1.15396         0.007168      0.005058      0.003109
      7.36335      9.23926      8.06197        -0.002832      0.001805     -0.001231
     -0.29192     -1.50473      5.70912        -0.000836     -0.005837      0.000335
     -2.28188     -5.16856     12.57130         0.004613      0.000523     -0.001337
     -2.09133      6.01386      5.70969        -0.000993      0.002568      0.000231
     -4.08559      2.33600     12.58404         0.000776      0.002725      0.001112
      7.11033     -1.50650      5.73022         0.000878      0.000755     -0.000148
      5.04462     -5.17848     12.59709        -0.000089     -0.002380     -0.002562
      5.22914      6.00029      5.71864         0.001384      0.002281     -0.000234
      3.24573      2.34972     12.58475         0.009409      0.004387     -0.001809
      3.76998      2.41110      1.04503         0.001506      0.000764      0.002493
      1.76840     -1.27383      8.00911        -0.003115     -0.000443      0.008144
      1.97423      9.92143      1.05437        -0.001298     -0.001502     -0.000778
     -0.00669      6.29380      7.93941         0.003722     -0.003034      0.001185
     11.10522      2.40218      1.06649         0.000894     -0.000022     -0.004679
      9.18561     -1.24047      7.96656         0.001936      0.003103     -0.005367
      9.29988      9.92464      1.05975         0.002626     -0.000942     -0.000425
      7.31846      6.26112      7.94516         0.000554      0.002256     -0.002007
     -0.23359      1.47880      5.81881         0.003562      0.001568     -0.002948
     -2.22443     -2.18692     12.68683        -0.000265     -0.000790     -0.000384
     -2.05302      8.99726      5.81553        -0.000912     -0.002835      0.003187
     -4.02951      5.31238     12.68160        -0.001496      0.002508      0.005260
      7.10381      1.46756      5.83323         0.003721      0.001212      0.001924
      5.09549     -2.19448     12.70054         0.001181      0.001051      0.000562
      5.27549      8.98679      5.82318        -0.007968     -0.002369      0.005948
      3.29596      5.33194     12.68113        -0.003242     -0.001069      0.000180
      3.64068     -0.21114      2.67334        -0.002556      0.003041      0.000510
      1.61243     -3.87181      9.64016        -0.001008      0.000299      0.000019
      1.83862      7.31392      2.72322        -0.002439      0.003747     -0.003473
     -0.13182      3.67652      9.60281        -0.000351      0.005185      0.000087
     10.96241     -0.20960      2.72528         0.000397     -0.002325      0.000948
      8.99055     -3.85760      9.61608        -0.004978     -0.003532     -0.000829
      9.16271      7.31252      2.72676         0.002637      0.001480      0.004083
      7.18226      3.65014      9.61623         0.004682     -0.000329      0.002235
     -0.09919      4.08984      4.15000        -0.005855     -0.004534      0.002203
     -2.08291      0.42609     11.02600         0.000219     -0.000874      0.000988
     -1.96634     11.59522      4.11940        -0.000077      0.001473     -0.001653
     -3.89057      7.92600     11.02754         0.000008     -0.004705      0.002791
      7.22587      4.07964      4.15953         0.000466      0.000017      0.002590
      5.23685      0.41625     11.03580         0.003510     -0.001811      0.000142
      5.46264     11.59074      4.14831        -0.001508      0.003559     -0.000959
      3.43412      7.94524     11.02259        -0.000652      0.002813     -0.002357
     -1.80730     -1.94254      5.85783        -0.002382     -0.001636     -0.003546
     -3.80249     -5.61219     12.70429        -0.002367     -0.001010     -0.002313
     -3.61374      5.57447      5.84013         0.001625      0.000944      0.000437
     -5.60667      1.89441     12.71929        -0.001091      0.004569     -0.000967
      5.60533     -1.96608      5.91693         0.003395      0.000317      0.002865
      3.52680     -5.63371     12.73186         0.000005     -0.003433     -0.001674
      3.70577      5.56270      5.84532         0.000060     -0.001830     -0.002339
      1.72253      1.91562     12.71735         0.003874     -0.001808      0.001051
      5.35298      5.82628      1.03882         0.001456      0.000191      0.001236
      3.37665      2.15535      7.91962         0.004944     -0.000692     -0.000603
      3.55945     13.31993      1.02462         0.002962      0.000169      0.003447
      1.55399      9.71964      7.92646        -0.000609      0.003953      0.004981
     12.67911      5.82619      1.03583        -0.001566     -0.002028      0.001546
     10.71025      2.20432      7.92729         0.000873     -0.002153      0.001878
     10.87018     13.35277      1.01262         0.000017     -0.004401      0.003181
      8.88535      9.67051      7.91715        -0.001157      0.003260     -0.001219
      3.87810      1.35077      2.25808         0.002119     -0.000288      0.001895
      1.79326     -2.28837      9.26555         0.004115      0.000527     -0.005018
      2.10208      8.86862      2.27723        -0.001702     -0.003027      0.001024
      0.12520      5.23637      9.16189         0.001047     -0.002049     -0.001395
     11.22192      1.35056      2.29297        -0.002134      0.000855      0.000521
      9.29076     -2.30380      9.18352         0.000126      0.000740      0.002047
      9.41711      8.87066      2.28404        -0.001854     -0.000470      0.001186
      7.44808      5.20327      9.16395        -0.003235     -0.001516      0.002411
     -0.36030      2.53376      4.59701         0.001667     -0.001208     -0.000190
     -2.33847     -1.13298     11.46292        -0.002227     -0.003518     -0.001731
     -2.20303     10.04334      4.58613        -0.003690     -0.001807     -0.001185
     -4.16530      6.37164     11.46584         0.002325     -0.003490     -0.000875
      6.97443      2.52495      4.61304        -0.001857      0.000754     -0.000690
      4.97235     -1.13916     11.47882        -0.000697      0.000959      0.000486
      5.17946     10.03828      4.59459        -0.000167      0.001377     -0.001270
      3.17219      6.38395     11.45434         0.000899     -0.002877     -0.000992
      5.02602      2.31667      0.09395        -0.002437     -0.001464      0.001761
      3.08987     -1.44258      7.15532         0.000751     -0.003396      0.004569
      3.22142      9.85410      0.08514        -0.005435      0.005106      0.005926
      1.24019      6.21863      6.96989         0.001325     -0.000681     -0.004893
     12.35423      2.31579      0.09971        -0.000568     -0.001401      0.002181
     10.42659     -1.32288      6.99306        -0.001788      0.001409      0.004355
     10.54955      9.83877      0.09596         0.000456      0.001947      0.002274
      8.56229      6.19512      6.97128         0.000131     -0.001282      0.001751
     -1.47756      1.55579      6.78999        -0.007479     -0.000138      0.001110
     -3.46990     -2.10520     13.65833        -0.000625      0.001218      0.004105
     -3.29562      9.06246      6.79006        -0.002139      0.001215     -0.000229
     -5.26828      5.39373     13.65971         0.004921      0.000097      0.002288
      5.84935      1.52892      6.79329        -0.000852      0.001794      0.000492
      3.85282     -2.11371     13.67423        -0.002557     -0.000670     -0.001822
      4.01553      9.07722      6.77585         0.002262     -0.000838      0.002439
      2.05064      5.40878     13.65223         0.002376      0.000058     -0.002893
      4.84927     -1.08338      2.04305         0.001624     -0.002187      0.001186
      2.83684     -4.71169      8.97625        -0.001729      0.001713      0.000663
      3.04786      6.42761      2.09869        -0.002465     -0.000932      0.001378
      1.07938      2.79114      8.97796         0.004829     -0.001741     -0.004571
     12.17531     -1.08701      2.09550        -0.000919     -0.001148     -0.000889
     10.19779     -4.76021      9.01150        -0.000518      0.000993      0.003803
     10.37510      6.42913      2.10174         0.000198      0.001718     -0.000512
      8.40213      2.76250      9.01580        -0.003040      0.003115     -0.004142
     -1.31098      4.97766      4.76787         0.003368     -0.004120     -0.004673
     -3.30387      1.29558     11.65018        -0.000278     -0.001226      0.001840
      0.44058     -2.54428      4.73597        -0.000510     -0.004659     -0.001848
     -5.09691      8.82445     11.64229        -0.005162      0.004759      0.002196
      6.01042      4.96130      4.78041         0.002404     -0.001998     -0.000081
      4.02470      1.30481     11.65224         0.004437     -0.003224      0.001197
      4.27501     12.49955      4.77346         0.004031     -0.001913     -0.003742
      2.22507      8.82331     11.65648         0.001783     -0.001633      0.000475
      3.79283     -0.23183      4.26354         0.002618     -0.003833     -0.000319
      1.73053     -3.95034     11.22451        -0.003275     -0.001705     -0.003266
      1.93437      7.26570      4.31486         0.001928     -0.003319      0.003081
     -0.03916      3.61817     11.19428         0.002780     -0.000123      0.001728
     11.05488     -0.26862      4.31688         0.000947     -0.001415      0.001481
      9.05887     -3.91172     11.20876         0.001152     -0.001814     -0.002711
      9.25844      7.26341      4.31879        -0.000400     -0.000370     -0.003964
      7.26071      3.60391     11.20877        -0.000513     -0.002575     -0.002099
     -0.18840      4.13533      2.55764        -0.002273      0.003417     -0.002044
     -2.16795      0.48785      9.43491        -0.000774     -0.000319     -0.002488
     -2.04606     11.62866      2.52903         0.000567     -0.000079      0.001525
     -3.97934      7.97108      9.43538        -0.000847      0.001009     -0.000974
      7.12576      4.12698      2.56801        -0.000922      0.001079     -0.004206
      5.15323      0.46961      9.44445         0.004152      0.001324      0.001024
      5.36318     11.64089      2.55595         0.000767      0.006054      0.002314
      3.33950      8.01559      9.43200         0.001144     -0.001125      0.001172
      3.67797      3.87815      1.72364         0.004157      0.002894      0.000320
      1.67624      0.22680      8.61239         0.002055      0.002518      0.001737
      1.87109     11.39174      1.72797         0.000107      0.003091     -0.001683
     -0.11918      7.76935      8.60077         0.002488     -0.003868     -0.003250
     11.01067      3.87576      1.73341         0.000337     -0.001274      0.001878
      9.08499      0.23044      8.63644        -0.002485      0.001944     -0.001260
      9.20284     11.40048      1.72018         0.000802     -0.000337     -0.000883
      7.21386      7.72822      8.62385        -0.000026      0.003301      0.000649
     -0.13399      0.00606      5.15095        -0.003981      0.000538      0.004218
     -2.13375     -3.65683     12.01078        -0.002711     -0.002386      0.000567
     -1.94113      7.52538      5.14862        -0.000483     -0.005616     -0.000674
     -3.94318      3.84231     12.00934         0.001559     -0.001747      0.001279
      7.23149      0.00263      5.15620        -0.000124      0.001597      0.002398
      5.18524     -3.66791     12.03421        -0.001950     -0.001001     -0.000281
      5.37591      7.51213      5.16024        -0.002000      0.000990      0.000564
      3.39920      3.85839     12.01597        -0.005045     -0.000492      0.001022
      1.30807      4.55074      4.72726        -0.000453      0.001469      0.000725
     -0.67943      0.89568     11.60466        -0.000573     -0.001073     -0.002999
     -0.56229     12.07179      4.69421         0.000115      0.001371      0.001312
     -2.48075      8.37114     11.61258         0.001823      0.003543      0.001727
      8.63498      4.54638      4.72647         0.000048      0.001191     -0.003537
      6.64408      0.87719     11.61295        -0.003354      0.000107      0.000163
      6.87372     12.04086      4.72702        -0.001865      0.000766     -0.003090
      4.84257      8.40083     11.60119         0.001225      0.000461      0.000667
      2.22363     -0.68680      2.13982         0.001000     -0.000878     -0.000602
      0.21335     -4.34821      9.05930        -0.001891      0.000464      0.004917
      0.42971      6.85242      2.14998         0.005028     -0.000339     -0.000974
     -1.54022      3.21366      9.03172        -0.003002     -0.004073     -0.000889
      9.55562     -0.67299      2.14716         0.002268     -0.000267     -0.002275
      7.58468     -4.30253      9.02118         0.001640     -0.001558     -0.001601
      7.75355      6.84612      2.15852        -0.000534     -0.001446     -0.001324
      5.77853      3.18800      9.03186        -0.004112     -0.003342      0.001852
      1.16960      1.77069      6.57513        -0.001734     -0.005401     -0.006657
     -0.82414     -1.89145     13.44878         0.001710      0.002253      0.005676
     -0.65351      9.31355      6.56975         0.000450      0.001727      0.004103
     -2.61743      5.59801     13.42489        -0.000843     -0.000072      0.004671
      8.49657      1.77152      6.60468         0.000090      0.001274     -0.003571
      6.49818     -1.89670     13.45651        -0.003554      0.002663     -0.001742
      6.66717      9.27698      6.59764        -0.003519      0.000483      0.001837
      4.69174      5.63652     13.44327         0.000522     -0.000918      0.000061
      2.37187      2.11676      0.28399        -0.000864      0.000569     -0.003396
      0.41665     -1.55759      7.16602         0.005534      0.000576     -0.003741
      0.57450      9.62141      0.29509         0.002657      0.002574     -0.005281
     -1.40338      5.98148      7.17909         0.000501     -0.000077     -0.002820
      9.70610      2.10286      0.30668         0.002472     -0.000435      0.002521
      7.80174     -1.52904      7.19318        -0.001641      0.000491     -0.001192
      7.90099      9.62761      0.29752        -0.001428     -0.001129      0.001109
      5.91647      5.96444      7.18812        -0.000832      0.000602     -0.002827
      3.84802     -1.55948      5.49177        -0.001729      0.001138     -0.008222
 -----------------------------------------------------------------------------------
    total drift:                                0.017781      0.097148      0.084958


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84886491 eV

  energy  without entropy=    -2156.84886491  energy(sigma->0) =    -2156.84886491

 d Force = 0.9621950E-06[ 0.833E-06, 0.109E-05]  d Energy = 0.2110022E-05-0.115E-05
 d Force = 0.7223960E-01[ 0.722E-01, 0.722E-01]  d Ewald  = 0.7223988E-01-0.286E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.5791: real time      1.5854


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0200: real time      0.0827
    FEWALD:  cpu time      0.0108: real time      0.0108
    ORTHCH:  cpu time      0.6401: real time      0.6430
    POTLOK:  cpu time      1.5772: real time      1.5833
    EDDIAG:  cpu time     81.5019: real time     81.8888
    CHARGE:  cpu time      0.2232: real time      0.2243
 writing wavefunctions
     LOOP+:  cpu time   1199.2708: real time   1213.9522


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0545: real time      0.0549
    SETDIJ:  cpu time      1.5199: real time      1.5263
    TRIAL :  cpu time     85.6945: real time     86.1435
    CORREC:  cpu time     83.4823: real time     83.9026
    CHARGE:  cpu time      0.2219: real time      0.2229
    --------------------------------------------
      LOOP:  cpu time    170.9883: real time    171.8656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3850246E-02  (-0.3248972E-02)
 number of electron    1125.0000008 magnetization       3.0000002
 augmentation part      144.4789831 magnetization       2.2103579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.03856871
  -Hartree energ DENC   =    -27403.36631768
  -exchange      EXHF   =      4799.24755276
  -V(xc)+E(xc)   XCENC  =      1949.74516216
  PAW double counting   =    317068.27907153  -316237.72415939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.37164507
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84501422 eV

  energy without entropy =    -2156.84501422  energy(sigma->0) =    -2156.84501422
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0544: real time      0.0547
    SETDIJ:  cpu time      1.5219: real time      1.5282
    TRIAL :  cpu time     83.2143: real time     83.6192
    CORREC:  cpu time     83.2898: real time     83.6980
    CHARGE:  cpu time      0.2201: real time      0.2211
    --------------------------------------------
      LOOP:  cpu time    168.3121: real time    169.1358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3248969E-02  (-0.5428710E-03)
 number of electron    1125.0000008 magnetization       3.0000002
 augmentation part      144.4790255 magnetization       2.2103903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.03856871
  -Hartree energ DENC   =    -27403.19384026
  -exchange      EXHF   =      4799.24726105
  -V(xc)+E(xc)   XCENC  =      1949.74489339
  PAW double counting   =    317067.17556633  -316236.62162980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.54583536
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84826319 eV

  energy without entropy =    -2156.84826319  energy(sigma->0) =    -2156.84826319
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0568: real time      0.0572
    SETDIJ:  cpu time      1.5239: real time      1.5299
    TRIAL :  cpu time     83.1417: real time     83.5466
    CORREC:  cpu time     83.4347: real time     83.8480
    CHARGE:  cpu time      0.2225: real time      0.2235
    --------------------------------------------
      LOOP:  cpu time    168.3875: real time    169.2158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5428709E-03  (-0.9434283E-04)
 number of electron    1125.0000008 magnetization       3.0000002
 augmentation part      144.4790258 magnetization       2.2103694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.03856871
  -Hartree energ DENC   =    -27403.24544652
  -exchange      EXHF   =      4799.24803000
  -V(xc)+E(xc)   XCENC  =      1949.74544088
  PAW double counting   =    317066.32465694  -316235.77145295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.49535587
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84880606 eV

  energy without entropy =    -2156.84880606  energy(sigma->0) =    -2156.84880606
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0550: real time      0.0553
    SETDIJ:  cpu time      1.5218: real time      1.5275
    TRIAL :  cpu time     83.6335: real time     84.0526
    CORREC:  cpu time     83.3411: real time     83.7159
    CHARGE:  cpu time      0.2219: real time      0.2228
    --------------------------------------------
      LOOP:  cpu time    168.7744: real time    169.5891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9434278E-04  (-0.1963024E-04)
 number of electron    1125.0000008 magnetization       3.0000002
 augmentation part      144.4790351 magnetization       2.2103549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.03856871
  -Hartree energ DENC   =    -27403.26411420
  -exchange      EXHF   =      4799.24795832
  -V(xc)+E(xc)   XCENC  =      1949.74550243
  PAW double counting   =    317065.94592249  -316235.39283943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.47665147
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84890041 eV

  energy without entropy =    -2156.84890041  energy(sigma->0) =    -2156.84890041
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0556: real time      0.0560
    SETDIJ:  cpu time      1.5214: real time      1.5276
    TRIAL :  cpu time     83.2544: real time     83.6675
    CORREC:  cpu time     83.2256: real time     83.6632
    CHARGE:  cpu time      0.2234: real time      0.2244
    --------------------------------------------
      LOOP:  cpu time    168.2815: real time    169.1586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1963017E-04  (-0.5006810E-05)
 number of electron    1125.0000008 magnetization       3.0000002
 augmentation part      144.4790501 magnetization       2.2103570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.03856871
  -Hartree energ DENC   =    -27403.26003250
  -exchange      EXHF   =      4799.24771140
  -V(xc)+E(xc)   XCENC  =      1949.74540827
  PAW double counting   =    317065.96781091  -316235.41465001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.48048956
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84892004 eV

  energy without entropy =    -2156.84892004  energy(sigma->0) =    -2156.84892004
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0562: real time      0.0565
    SETDIJ:  cpu time      1.5205: real time      1.5268
    TRIAL :  cpu time     83.1760: real time     83.5953
    CORREC:  cpu time     83.2936: real time     83.6952
    CHARGE:  cpu time      0.2226: real time      0.2236
    --------------------------------------------
      LOOP:  cpu time    168.2802: real time    169.1117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5006358E-05  (-0.1595635E-05)
 number of electron    1125.0000008 magnetization       3.0000002
 augmentation part      144.4790598 magnetization       2.2103604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.03856871
  -Hartree energ DENC   =    -27403.25858322
  -exchange      EXHF   =      4799.24769541
  -V(xc)+E(xc)   XCENC  =      1949.74541016
  PAW double counting   =    317066.10552844  -316235.55238085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.48191643
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84892504 eV

  energy without entropy =    -2156.84892504  energy(sigma->0) =    -2156.84892504
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0547: real time      0.0551
    SETDIJ:  cpu time      1.5235: real time      1.5294
    TRIAL :  cpu time     83.2620: real time     83.6720
    CORREC:  cpu time     87.7574: real time     88.3798
    CHARGE:  cpu time      0.2213: real time      0.2223
    --------------------------------------------
      LOOP:  cpu time    172.8309: real time    173.8730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1595375E-05  (-0.7128315E-06)
 number of electron    1125.0000008 magnetization       3.0000002
 augmentation part      144.4790626 magnetization       2.2103595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.03856871
  -Hartree energ DENC   =    -27403.26080037
  -exchange      EXHF   =      4799.24783003
  -V(xc)+E(xc)   XCENC  =      1949.74548183
  PAW double counting   =    317066.18734629  -316235.63421013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.47989574
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84892664 eV

  energy without entropy =    -2156.84892664  energy(sigma->0) =    -2156.84892664
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0552: real time      0.0555
    SETDIJ:  cpu time      1.5231: real time      1.5290
    TRIAL :  cpu time     83.2090: real time     83.6179
    CORREC:  cpu time     83.3895: real time     83.8090
    EDDIAG:  cpu time     81.2907: real time     81.6931
    CHARGE:  cpu time      0.2662: real time      0.2674
    --------------------------------------------
      LOOP:  cpu time    249.7454: real time    250.9964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7129111E-06  (-0.3672539E-06)
 number of electron    1125.0000008 magnetization       3.0000002
 augmentation part      144.4790641 magnetization       2.2103578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      2299.90647301
  Ewald energy   TEWEN  =    -42068.03856871
  -Hartree energ DENC   =    -27403.26174504
  -exchange      EXHF   =      4799.24778555
  -V(xc)+E(xc)   XCENC  =      1949.74549668
  PAW double counting   =    317066.17361478  -316235.62045744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11005.47900773
  atomic energy  EATOM  =     68440.47741715
  ---------------------------------------------------
  free energy    TOTEN  =     -2156.84892735 eV

  energy without entropy =    -2156.84892735  energy(sigma->0) =    -2156.84892735
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9189


 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  -6.4503       2  -6.3474       3  -6.4341       4  -6.3654       5  -6.4144
       6  -6.3720       7  -6.3750       8  -6.3869       9  -6.4147      10  -6.3632
      11  -6.3871      12  -6.3650      13  -6.4132      14  -6.1810      15  -6.3962
      16  -6.4144      17 -69.3444      18 -69.4027      19 -69.3955      20 -69.3634
      21 -69.3966      22 -69.4039      23 -69.3821      24 -69.4131      25 -69.3875
      26 -69.4102      27 -69.3706      28 -69.3997      29 -69.3850      30 -69.4184
      31 -69.4248      32 -84.0308      33 -84.0457      34 -84.0267      35 -84.0460
      36 -84.0301      37 -84.0171      38 -84.0206      39 -84.0069      40 -84.0134
      41 -84.0297      42 -84.0252      43 -84.0147      44 -83.8766      45 -84.0180
      46 -84.0341      47 -84.0170      48 -83.9910      49 -83.9719      50 -84.0161
      51 -84.0305      52 -84.0227      53 -83.9591      54 -84.0097      55 -84.0215
      56 -84.0265      57 -84.0272      58 -84.0363      59 -84.0115      60 -84.0066
      61 -84.0001      62 -84.0251      63 -84.0169      64 -83.6907      65 -83.6321
      66 -83.6815      67 -83.6956      68 -83.6861      69 -83.6771      70 -83.6872
      71 -83.6732      72 -83.6870      73 -83.6669      74 -83.7039      75 -83.6880
      76 -83.6876      77 -83.6598      78 -83.6785      79 -83.6795      80 -64.7134
      81 -64.7594      82 -64.7564      83 -64.7527      84 -64.6469      85 -64.7615
      86 -64.7694      87 -64.7460      88 -64.7624      89 -64.7596      90 -64.7664
      91 -64.7489      92 -64.7607      93 -64.7530      94 -64.7599      95 -64.7424
      96 -65.5756      97 -65.5357      98 -65.5687      99 -65.5821     100 -65.5694
     101 -65.5669     102 -65.5653     103 -65.5712     104 -65.5765     105 -65.5617
     106 -65.6178     107 -65.5677     108 -65.5717     109 -65.5446     110 -65.5748
     111 -65.5767     112 -64.6393     113 -64.7026     114 -64.6448     115 -64.6424
     116 -64.6560     117 -64.6251     118 -64.6326     119 -64.6532     120 -64.6520
     121 -64.6530     122 -64.6513     123 -64.6530     124 -64.6373     125 -64.6269
     126 -64.6539     127 -64.6438     128 -65.4817     129 -65.4357     130 -65.4517
     131 -65.4603     132 -65.4452     133 -65.4349     134 -65.4512     135 -65.4382
     136 -65.4456     137 -65.4402     138 -65.4792     139 -65.4563     140 -65.4600
     141 -65.4347     142 -65.4210     143 -65.4391     144 -64.7042     145 -64.3769
     146 -64.4247     147 -64.4286     148 -64.4293     149 -64.4087     150 -64.4237
     151 -64.4134     152 -64.4258     153 -64.4101     154 -64.4669     155 -64.4229
     156 -64.4254     157 -64.3976     158 -64.4371     159 -64.4185     160 -65.4552
     161 -65.4704     162 -65.4432     163 -65.4332     164 -65.4404     165 -65.4356
     166 -65.4302     167 -65.4380     168 -65.4654     169 -65.4394     170 -65.4404
     171 -65.4297     172 -65.4076     173 -65.4181     174 -65.4458     175 -65.4372
     176 -64.3980     177 -64.3859     178 -64.6887     179 -64.4041     180 -64.3996
     181 -64.3804     182 -64.4044     183 -64.3933     184 -64.4574     185 -64.3727
     186 -64.3960     187 -64.3938     188 -64.3999     189 -64.3889     190 -64.3936
     191 -64.3876     192 -65.5363     193 -65.5339     194 -65.5232     195 -65.5265
     196 -65.5252     197 -65.5121     198 -65.5254     199 -65.5174     200 -65.5317
     201 -65.5704     202 -65.5257     203 -65.5189     204 -65.5222     205 -65.4514
     206 -65.5168     207 -65.5312     208 -41.6560



 E-fermi :  -0.8671     XC(G=0):  -6.7120     alpha+bet : -9.1957

 Fermi energy:        -1.5399025036

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7904      1.00000
      2     -23.7648      1.00000
      3     -23.7541      1.00000
      4     -23.7505      1.00000
      5     -23.6384      1.00000
      6     -23.6286      1.00000
      7     -23.6146      1.00000
      8     -23.6129      1.00000
      9     -23.3739      1.00000
     10     -23.3436      1.00000
     11     -23.3368      1.00000
     12     -23.3180      1.00000
     13     -23.3052      1.00000
     14     -23.2865      1.00000
     15     -23.2718      1.00000
     16     -23.2533      1.00000
     17     -23.0714      1.00000
     18     -23.0461      1.00000
     19     -23.0333      1.00000
     20     -23.0208      1.00000
     21     -23.0188      1.00000
     22     -23.0127      1.00000
     23     -23.0001      1.00000
     24     -22.9960      1.00000
     25     -22.9923      1.00000
     26     -22.9804      1.00000
     27     -22.9616      1.00000
     28     -22.9585      1.00000
     29     -22.6275      1.00000
     30     -22.5928      1.00000
     31     -22.5768      1.00000
     32     -22.5549      1.00000
     33     -22.4579      1.00000
     34     -22.3884      1.00000
     35     -22.3727      1.00000
     36     -22.3580      1.00000
     37     -22.3516      1.00000
     38     -22.3306      1.00000
     39     -22.3171      1.00000
     40     -22.3109      1.00000
     41     -22.2997      1.00000
     42     -22.2987      1.00000
     43     -22.2793      1.00000
     44     -22.2687      1.00000
     45     -21.8526      1.00000
     46     -21.8509      1.00000
     47     -21.8325      1.00000
     48     -21.8283      1.00000
     49     -21.8254      1.00000
     50     -21.8251      1.00000
     51     -21.8230      1.00000
     52     -21.8183      1.00000
     53     -21.8156      1.00000
     54     -21.8127      1.00000
     55     -21.8111      1.00000
     56     -21.8104      1.00000
     57     -21.8028      1.00000
     58     -21.8021      1.00000
     59     -21.7998      1.00000
     60     -21.7978      1.00000
     61     -21.7961      1.00000
     62     -21.7932      1.00000
     63     -21.7835      1.00000
     64     -21.7799      1.00000
     65     -21.7395      1.00000
     66     -21.5478      1.00000
     67     -21.5057      1.00000
     68     -21.4902      1.00000
     69     -21.4874      1.00000
     70     -21.4685      1.00000
     71     -21.4148      1.00000
     72     -21.4046      1.00000
     73     -21.3929      1.00000
     74     -21.3737      1.00000
     75     -21.3719      1.00000
     76     -21.3611      1.00000
     77     -21.3571      1.00000
     78     -21.3539      1.00000
     79     -21.3486      1.00000
     80     -21.2653      1.00000
     81     -21.2345      1.00000
     82     -21.1778      1.00000
     83     -21.1393      1.00000
     84     -21.1213      1.00000
     85     -21.1010      1.00000
     86     -21.0971      1.00000
     87     -21.0804      1.00000
     88     -21.0617      1.00000
     89     -21.0598      1.00000
     90     -21.0448      1.00000
     91     -21.0362      1.00000
     92     -21.0189      1.00000
     93     -21.0054      1.00000
     94     -20.9968      1.00000
     95     -20.9912      1.00000
     96     -20.9874      1.00000
     97     -20.9831      1.00000
     98     -20.9770      1.00000
     99     -20.9627      1.00000
    100     -20.9519      1.00000
    101     -20.9512      1.00000
    102     -20.9448      1.00000
    103     -20.9391      1.00000
    104     -20.9355      1.00000
    105     -20.9311      1.00000
    106     -20.9287      1.00000
    107     -20.9217      1.00000
    108     -20.9210      1.00000
    109     -20.9010      1.00000
    110     -20.8966      1.00000
    111     -20.8849      1.00000
    112     -20.8575      1.00000
    113     -20.7675      1.00000
    114     -20.7465      1.00000
    115     -20.7402      1.00000
    116     -20.7335      1.00000
    117     -20.7276      1.00000
    118     -20.7211      1.00000
    119     -20.7175      1.00000
    120     -20.7110      1.00000
    121     -20.6362      1.00000
    122     -20.5571      1.00000
    123     -20.5512      1.00000
    124     -20.5509      1.00000
    125     -20.5497      1.00000
    126     -20.5458      1.00000
    127     -20.5424      1.00000
    128     -20.5377      1.00000
    129     -13.7374      1.00000
    130     -13.7168      1.00000
    131     -13.7137      1.00000
    132     -13.7069      1.00000
    133     -13.7034      1.00000
    134     -13.7021      1.00000
    135     -13.6969      1.00000
    136     -13.6961      1.00000
    137     -13.6867      1.00000
    138     -13.6838      1.00000
    139     -13.6795      1.00000
    140     -13.6787      1.00000
    141     -13.6778      1.00000
    142     -13.6775      1.00000
    143     -13.6757      1.00000
    144     -13.6672      1.00000
    145     -13.6656      1.00000
    146     -13.6653      1.00000
    147     -13.6637      1.00000
    148     -13.6613      1.00000
    149     -13.6574      1.00000
    150     -13.6558      1.00000
    151     -13.6533      1.00000
    152     -13.6529      1.00000
    153     -13.6509      1.00000
    154     -13.6449      1.00000
    155     -13.6387      1.00000
    156     -13.6372      1.00000
    157     -13.6367      1.00000
    158     -13.6329      1.00000
    159     -13.6322      1.00000
    160     -13.6319      1.00000
    161     -13.6301      1.00000
    162     -13.6281      1.00000
    163     -13.6268      1.00000
    164     -13.6164      1.00000
    165     -13.6142      1.00000
    166     -13.6062      1.00000
    167     -13.6038      1.00000
    168     -13.5935      1.00000
    169     -13.5888      1.00000
    170     -13.5877      1.00000
    171     -13.5827      1.00000
    172     -13.5790      1.00000
    173     -13.5699      1.00000
    174     -13.4821      1.00000
    175     -13.4595      1.00000
    176     -13.4124      1.00000
    177     -11.7985      1.00000
    178     -11.6843      1.00000
    179     -11.6179      1.00000
    180     -11.5812      1.00000
    181     -11.1984      1.00000
    182     -11.1932      1.00000
    183     -11.0760      1.00000
    184     -11.0634      1.00000
    185     -11.0229      1.00000
    186     -10.9474      1.00000
    187     -10.9412      1.00000
    188     -10.8994      1.00000
    189     -10.8939      1.00000
    190     -10.8333      1.00000
    191     -10.7958      1.00000
    192     -10.7379      1.00000
    193     -10.3978      1.00000
    194     -10.3651      1.00000
    195     -10.3157      1.00000
    196     -10.3014      1.00000
    197     -10.2630      1.00000
    198     -10.2246      1.00000
    199     -10.1814      1.00000
    200     -10.1524      1.00000
    201     -10.0733      1.00000
    202     -10.0479      1.00000
    203     -10.0209      1.00000
    204     -10.0104      1.00000
    205      -9.4647      1.00000
    206      -9.2810      1.00000
    207      -9.1648      1.00000
    208      -9.1462      1.00000
    209      -9.1265      1.00000
    210      -9.1103      1.00000
    211      -9.0944      1.00000
    212      -9.0825      1.00000
    213      -9.0711      1.00000
    214      -9.0297      1.00000
    215      -9.0082      1.00000
    216      -8.9009      1.00000
    217      -8.8645      1.00000
    218      -8.7177      1.00000
    219      -8.6609      1.00000
    220      -8.6308      1.00000
    221      -8.5027      1.00000
    222      -8.4149      1.00000
    223      -8.3089      1.00000
    224      -8.2619      1.00000
    225      -8.2381      1.00000
    226      -8.2310      1.00000
    227      -8.2154      1.00000
    228      -8.2131      1.00000
    229      -8.1941      1.00000
    230      -8.1931      1.00000
    231      -8.1814      1.00000
    232      -8.1541      1.00000
    233      -8.1218      1.00000
    234      -8.1049      1.00000
    235      -8.0888      1.00000
    236      -8.0739      1.00000
    237      -8.0494      1.00000
    238      -8.0321      1.00000
    239      -8.0248      1.00000
    240      -8.0054      1.00000
    241      -7.9815      1.00000
    242      -7.9614      1.00000
    243      -7.9418      1.00000
    244      -7.9120      1.00000
    245      -7.8549      1.00000
    246      -7.8396      1.00000
    247      -7.8304      1.00000
    248      -7.7970      1.00000
    249      -7.7791      1.00000
    250      -7.7629      1.00000
    251      -7.7559      1.00000
    252      -7.7015      1.00000
    253      -7.6845      1.00000
    254      -7.6659      1.00000
    255      -7.6570      1.00000
    256      -7.6343      1.00000
    257      -7.5833      1.00000
    258      -7.3018      1.00000
    259      -7.1089      1.00000
    260      -7.0390      1.00000
    261      -7.0300      1.00000
    262      -7.0228      1.00000
    263      -7.0098      1.00000
    264      -7.0043      1.00000
    265      -6.9882      1.00000
    266      -6.9807      1.00000
    267      -6.9715      1.00000
    268      -6.9700      1.00000
    269      -6.9501      1.00000
    270      -6.8860      1.00000
    271      -6.8788      1.00000
    272      -6.8382      1.00000
    273      -6.8301      1.00000
    274      -6.8240      1.00000
    275      -6.8181      1.00000
    276      -6.8133      1.00000
    277      -6.8034      1.00000
    278      -6.7713      1.00000
    279      -6.7471      1.00000
    280      -6.6832      1.00000
    281      -6.6708      1.00000
    282      -6.6635      1.00000
    283      -6.6562      1.00000
    284      -6.6498      1.00000
    285      -6.6264      1.00000
    286      -6.6146      1.00000
    287      -6.6000      1.00000
    288      -6.5485      1.00000
    289      -6.5311      1.00000
    290      -6.5245      1.00000
    291      -6.5017      1.00000
    292      -6.4921      1.00000
    293      -6.4906      1.00000
    294      -6.4554      1.00000
    295      -6.4272      1.00000
    296      -6.4221      1.00000
    297      -6.4009      1.00000
    298      -6.3748      1.00000
    299      -6.3711      1.00000
    300      -6.3466      1.00000
    301      -6.3349      1.00000
    302      -6.3314      1.00000
    303      -6.3292      1.00000
    304      -6.2749      1.00000
    305      -6.2380      1.00000
    306      -6.2076      1.00000
    307      -6.1263      1.00000
    308      -6.1125      1.00000
    309      -6.0873      1.00000
    310      -6.0063      1.00000
    311      -5.9957      1.00000
    312      -5.9849      1.00000
    313      -5.9736      1.00000
    314      -5.9488      1.00000
    315      -5.8029      1.00000
    316      -5.7608      1.00000
    317      -5.6927      1.00000
    318      -5.6614      1.00000
    319      -5.6356      1.00000
    320      -5.6315      1.00000
    321      -5.6065      1.00000
    322      -5.5961      1.00000
    323      -5.5769      1.00000
    324      -5.5576      1.00000
    325      -5.5452      1.00000
    326      -5.5352      1.00000
    327      -5.5073      1.00000
    328      -5.4767      1.00000
    329      -5.4729      1.00000
    330      -5.4156      1.00000
    331      -5.3825      1.00000
    332      -5.3716      1.00000
    333      -5.3288      1.00000
    334      -5.2968      1.00000
    335      -5.2639      1.00000
    336      -5.2277      1.00000
    337      -5.2015      1.00000
    338      -5.1930      1.00000
    339      -5.1785      1.00000
    340      -5.1697      1.00000
    341      -5.1647      1.00000
    342      -5.1520      1.00000
    343      -5.1498      1.00000
    344      -5.1358      1.00000
    345      -5.1270      1.00000
    346      -5.1085      1.00000
    347      -5.0923      1.00000
    348      -5.0840      1.00000
    349      -5.0514      1.00000
    350      -5.0245      1.00000
    351      -5.0199      1.00000
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    768      12.0049      0.00000
 Fermi energy:        -0.8670921200

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7896      1.00000
      2     -23.7639      1.00000
      3     -23.7527      1.00000
      4     -23.7502      1.00000
      5     -23.6383      1.00000
      6     -23.6272      1.00000
      7     -23.6140      1.00000
      8     -23.6115      1.00000
      9     -23.3724      1.00000
     10     -23.3425      1.00000
     11     -23.3355      1.00000
     12     -23.3174      1.00000
     13     -23.3038      1.00000
     14     -23.2851      1.00000
     15     -23.2707      1.00000
     16     -23.2524      1.00000
     17     -23.0694      1.00000
     18     -23.0455      1.00000
     19     -23.0311      1.00000
     20     -23.0204      1.00000
     21     -23.0183      1.00000
     22     -23.0125      1.00000
     23     -22.9990      1.00000
     24     -22.9951      1.00000
     25     -22.9918      1.00000
     26     -22.9785      1.00000
     27     -22.9609      1.00000
     28     -22.9561      1.00000
     29     -22.6254      1.00000
     30     -22.5918      1.00000
     31     -22.5746      1.00000
     32     -22.5544      1.00000
     33     -22.4564      1.00000
     34     -22.3874      1.00000
     35     -22.3711      1.00000
     36     -22.3576      1.00000
     37     -22.3498      1.00000
     38     -22.3295      1.00000
     39     -22.3158      1.00000
     40     -22.3095      1.00000
     41     -22.2990      1.00000
     42     -22.2975      1.00000
     43     -22.2778      1.00000
     44     -22.2674      1.00000
     45     -21.8529      1.00000
     46     -21.8504      1.00000
     47     -21.8337      1.00000
     48     -21.8281      1.00000
     49     -21.8254      1.00000
     50     -21.8244      1.00000
     51     -21.8228      1.00000
     52     -21.8183      1.00000
     53     -21.8154      1.00000
     54     -21.8126      1.00000
     55     -21.8111      1.00000
     56     -21.8103      1.00000
     57     -21.8028      1.00000
     58     -21.8019      1.00000
     59     -21.7995      1.00000
     60     -21.7978      1.00000
     61     -21.7957      1.00000
     62     -21.7923      1.00000
     63     -21.7823      1.00000
     64     -21.7798      1.00000
     65     -21.7367      1.00000
     66     -21.5459      1.00000
     67     -21.5049      1.00000
     68     -21.4889      1.00000
     69     -21.4854      1.00000
     70     -21.4671      1.00000
     71     -21.4141      1.00000
     72     -21.4040      1.00000
     73     -21.3922      1.00000
     74     -21.3735      1.00000
     75     -21.3714      1.00000
     76     -21.3609      1.00000
     77     -21.3570      1.00000
     78     -21.3535      1.00000
     79     -21.3486      1.00000
     80     -21.2590      1.00000
     81     -21.2206      1.00000
     82     -21.1529      1.00000
     83     -21.1354      1.00000
     84     -21.1188      1.00000
     85     -21.0938      1.00000
     86     -21.0823      1.00000
     87     -21.0711      1.00000
     88     -21.0550      1.00000
     89     -21.0513      1.00000
     90     -21.0374      1.00000
     91     -21.0160      1.00000
     92     -21.0077      1.00000
     93     -21.0013      1.00000
     94     -20.9940      1.00000
     95     -20.9857      1.00000
     96     -20.9831      1.00000
     97     -20.9803      1.00000
     98     -20.9674      1.00000
     99     -20.9603      1.00000
    100     -20.9509      1.00000
    101     -20.9490      1.00000
    102     -20.9416      1.00000
    103     -20.9377      1.00000
    104     -20.9311      1.00000
    105     -20.9298      1.00000
    106     -20.9230      1.00000
    107     -20.9133      1.00000
    108     -20.8979      1.00000
    109     -20.8903      1.00000
    110     -20.8855      1.00000
    111     -20.8817      1.00000
    112     -20.7490      1.00000
    113     -20.7412      1.00000
    114     -20.7347      1.00000
    115     -20.7281      1.00000
    116     -20.7215      1.00000
    117     -20.7187      1.00000
    118     -20.7173      1.00000
    119     -20.7117      1.00000
    120     -20.6804      1.00000
    121     -20.5768      1.00000
    122     -20.5571      1.00000
    123     -20.5512      1.00000
    124     -20.5509      1.00000
    125     -20.5497      1.00000
    126     -20.5458      1.00000
    127     -20.5424      1.00000
    128     -20.5376      1.00000
    129     -13.7374      1.00000
    130     -13.7170      1.00000
    131     -13.7136      1.00000
    132     -13.7068      1.00000
    133     -13.7034      1.00000
    134     -13.7021      1.00000
    135     -13.6969      1.00000
    136     -13.6962      1.00000
    137     -13.6867      1.00000
    138     -13.6838      1.00000
    139     -13.6795      1.00000
    140     -13.6787      1.00000
    141     -13.6778      1.00000
    142     -13.6775      1.00000
    143     -13.6757      1.00000
    144     -13.6672      1.00000
    145     -13.6656      1.00000
    146     -13.6651      1.00000
    147     -13.6637      1.00000
    148     -13.6613      1.00000
    149     -13.6574      1.00000
    150     -13.6559      1.00000
    151     -13.6535      1.00000
    152     -13.6529      1.00000
    153     -13.6509      1.00000
    154     -13.6449      1.00000
    155     -13.6387      1.00000
    156     -13.6372      1.00000
    157     -13.6367      1.00000
    158     -13.6329      1.00000
    159     -13.6322      1.00000
    160     -13.6319      1.00000
    161     -13.6301      1.00000
    162     -13.6281      1.00000
    163     -13.6268      1.00000
    164     -13.6164      1.00000
    165     -13.6142      1.00000
    166     -13.6062      1.00000
    167     -13.6038      1.00000
    168     -13.5935      1.00000
    169     -13.5888      1.00000
    170     -13.5877      1.00000
    171     -13.5827      1.00000
    172     -13.5790      1.00000
    173     -13.5699      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
-14.253  -0.001  -0.016 -13.506  -0.001  -0.014   0.000   0.001
 -0.001 -14.269  -0.004  -0.001 -13.521  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.277  -0.014  -0.003 -13.528   0.001   0.001
-13.506  -0.001  -0.014 -12.795  -0.001  -0.013   0.000   0.001
 -0.001 -13.521  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.528  -0.013  -0.003 -12.814   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 pseudopotential strength for first ion, spin component:           2
-14.253  -0.001  -0.016 -13.506  -0.001  -0.014   0.000   0.001
 -0.001 -14.269  -0.004  -0.001 -13.521  -0.003  -0.001  -0.002
 -0.016  -0.004 -14.277  -0.014  -0.003 -13.528   0.001   0.001
-13.506  -0.001  -0.014 -12.795  -0.001  -0.013   0.000   0.001
 -0.001 -13.521  -0.003  -0.001 -12.808  -0.003  -0.001  -0.002
 -0.014  -0.003 -13.528  -0.013  -0.003 -12.814   0.001   0.001
  0.000  -0.001   0.001   0.000  -0.001   0.001   0.933   3.191
  0.001  -0.002   0.001   0.001  -0.002   0.001   3.191  10.554
 -0.002   0.000  -0.000  -0.002   0.000  -0.000   0.003   0.008
  0.003  -0.002   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   0.001
  0.000  -0.001   0.005   0.000  -0.001   0.005   0.001   0.002
  0.002   0.001  -0.003   0.002   0.001  -0.002   0.002   0.006
 total augmentation occupancy for first ion, spin component:           1
  2.879   0.053  -0.151  -0.833  -0.055   0.136   0.019   0.004   0.008   0.000   0.016  -0.005  -0.009
  0.053   2.756  -0.024  -0.055  -0.726   0.020  -0.051  -0.009  -0.005   0.029  -0.021   0.000  -0.011
 -0.151  -0.024   2.623   0.136   0.020  -0.599   0.022   0.004  -0.008  -0.005  -0.009  -0.027   0.008
 -0.833  -0.055   0.136   0.789   0.058  -0.119  -0.029   0.001  -0.007  -0.002  -0.015   0.004   0.006
 -0.055  -0.726   0.020   0.058   0.701  -0.016   0.076  -0.002   0.004  -0.026   0.017  -0.000   0.010
  0.136   0.020  -0.599  -0.119  -0.016   0.580  -0.034   0.001   0.008   0.004   0.008   0.023  -0.006
  0.019  -0.051   0.022  -0.029   0.076  -0.034   0.183  -0.006  -0.008   0.004   0.001  -0.001  -0.007
  0.004  -0.009   0.004   0.001  -0.002   0.001  -0.006   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.008  -0.005  -0.008  -0.007   0.004   0.008  -0.008   0.000   0.006   0.000   0.001  -0.002  -0.001
  0.000   0.029  -0.005  -0.002  -0.026   0.004   0.004  -0.000   0.000   0.005  -0.001  -0.001  -0.003
  0.016  -0.021  -0.009  -0.015   0.017   0.008   0.001   0.000   0.001  -0.001   0.010  -0.001   0.001
 -0.005   0.000  -0.027   0.004  -0.000   0.023  -0.001  -0.000  -0.002  -0.001  -0.001   0.005  -0.000
 -0.009  -0.011   0.008   0.006   0.010  -0.006  -0.007   0.000  -0.001  -0.003   0.001  -0.000   0.008
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.001  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   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
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.006
    4        0.025   5.959   0.028   6.012
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.010
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.022
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.476   0.000   0.884
   19        0.408   0.476   0.000   0.884
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.477   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.885
   26        0.409   0.477   0.000   0.886
   27        0.410   0.478   0.000   0.888
   28        0.408   0.475   0.000   0.884
   29        0.409   0.476   0.000   0.885
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.045   0.000   1.714
   33        0.669   1.043   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.667   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.713
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.043   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.671   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.044   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.045   0.000   1.716
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.671   1.044   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.715
   64        0.675   1.049   0.000   1.724
   65        0.673   1.047   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.715
   77        0.672   1.043   0.000   1.715
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.707   0.000   5.259
   81        1.551   3.700   0.000   5.250
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.702   0.000   5.253
   96        1.552   3.739   0.000   5.292
   97        1.553   3.738   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.284
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.286
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.736   0.000   5.287
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.552   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.257
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.706   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.753   0.000   5.304
  131        1.550   3.752   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.753   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.757   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.635   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.554   3.692   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.690   0.000   5.243
  157        1.553   3.693   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.732   0.000   5.288
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.288
  165        1.555   3.734   0.000   5.288
  166        1.555   3.733   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.733   0.000   5.288
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.253
  178        1.557   3.641   0.000   5.198
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.251
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.252
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.554   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.741   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.553   3.744   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.690   5.980   7.124
--------------------------------------------------
tot        237.898 629.222   6.423 873.543



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45       -0.000   0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.063
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.197   2.645   2.880

    FORLOC:  cpu time      0.0166: real time      0.0167
    FORHF :  cpu time    151.5581: real time    152.3281
    FORNL :  cpu time      0.6433: real time      0.6462
    STRESS:  cpu time      2.0483: real time      2.0591
    FORCOR:  cpu time      0.0305: real time      0.0306
    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  2299.90647  2299.90647  2299.90647
  Ewald  -14296.78952-13305.25539-14466.65560   379.77145  -311.71938   958.42626
  Hartree  8855.87722  9796.34378  8751.04028   245.12611  -205.59994   752.19421
  E(xc)   -3237.59408 -3234.00272 -3237.05107    -1.08658     0.18870     0.07569
  Local  -10619.91925-12526.66075-10330.12499  -626.99621   519.02513 -1707.49067
  n-local  -222.25060  -279.26109  -247.51201    13.72149    -0.64283    -1.48568
  augment   747.41849   752.22462   751.01763    -2.14613     0.32294    -0.54649
  Kinetic 19503.51954 19513.57438 19523.16229    -1.53429    13.77892    -1.38377
  Fock    -3108.61433 -3103.02143 -3108.36400    -1.14443    -1.16065     0.31774
  -------------------------------------------------------------------------------------
  Total     -78.44606   -86.15214   -64.58099     5.71141    14.19289     0.10728
  in kB     -41.46978   -45.54353   -34.14014     3.01928     7.50294     0.05671
  external pressure =      -40.38 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
 -----------------------------------------------------------------------------------------------
   0.492E+01 -.229E+02 0.345E+02   -.518E+01 0.227E+02 -.340E+02   0.199E+00 0.169E+00 -.402E+00
   -.107E+01 -.143E+02 0.243E+02   0.757E+00 0.138E+02 -.239E+02   0.241E+00 0.327E+00 -.340E+00
   -.588E+01 0.123E+02 0.440E+02   0.574E+01 -.127E+02 -.433E+02   0.990E-01 0.313E+00 -.521E+00
   0.130E+01 -.118E+02 0.364E+02   -.157E+01 0.114E+02 -.358E+02   0.208E+00 0.310E+00 -.457E+00
   0.869E+00 -.121E+02 0.364E+02   -.114E+01 0.118E+02 -.359E+02   0.214E+00 0.247E+00 -.436E+00
   0.355E+01 -.726E+01 0.297E+02   -.383E+01 0.695E+01 -.292E+02   0.212E+00 0.244E+00 -.435E+00
   0.563E+01 -.488E+01 0.353E+02   -.595E+01 0.456E+01 -.348E+02   0.248E+00 0.258E+00 -.441E+00
   0.292E+01 -.902E+01 0.339E+02   -.323E+01 0.871E+01 -.333E+02   0.243E+00 0.248E+00 -.434E+00
   0.920E+00 0.577E+01 -.336E+02   -.693E+00 -.541E+01 0.330E+02   -.179E+00 -.285E+00 0.477E+00
   0.487E+00 0.103E+02 -.346E+02   -.265E+00 -.998E+01 0.341E+02   -.172E+00 -.242E+00 0.440E+00
   -.391E+01 0.148E+02 -.339E+02   0.415E+01 -.145E+02 0.333E+02   -.186E+00 -.262E+00 0.478E+00
   -.194E+01 0.932E+01 -.315E+02   0.223E+01 -.900E+01 0.309E+02   -.224E+00 -.253E+00 0.425E+00
   -.528E+01 0.418E+01 -.310E+02   0.560E+01 -.385E+01 0.305E+02   -.241E+00 -.253E+00 0.443E+00
   -.166E+02 0.209E+02 -.708E+02   0.166E+02 -.204E+02 0.697E+02   0.128E-03 -.393E+00 0.807E+00
   -.276E+00 0.126E+02 -.351E+02   0.592E+00 -.123E+02 0.346E+02   -.246E+00 -.277E+00 0.448E+00
   -.322E+01 0.723E+01 -.327E+02   0.348E+01 -.690E+01 0.321E+02   -.208E+00 -.263E+00 0.423E+00
   -.168E+02 -.355E+01 -.643E+01   0.158E+02 0.332E+01 0.557E+01   0.112E+01 0.279E+00 0.885E+00
   -.142E+02 -.733E+01 -.539E+01   0.133E+02 0.657E+01 0.457E+01   0.971E+00 0.844E+00 0.848E+00
   -.138E+02 -.693E+01 -.563E+01   0.130E+02 0.613E+01 0.487E+01   0.873E+00 0.892E+00 0.792E+00
   -.114E+02 -.793E+01 -.234E+01   0.109E+02 0.715E+01 0.183E+01   0.443E+00 0.870E+00 0.521E+00
   -.129E+02 -.690E+01 -.686E+01   0.120E+02 0.622E+01 0.598E+01   0.889E+00 0.757E+00 0.919E+00
   -.138E+02 -.670E+01 -.504E+01   0.130E+02 0.593E+01 0.419E+01   0.925E+00 0.861E+00 0.892E+00
   -.136E+02 -.699E+01 -.529E+01   0.127E+02 0.623E+01 0.455E+01   0.993E+00 0.842E+00 0.762E+00
   0.143E+02 0.763E+01 0.554E+01   -.135E+02 -.687E+01 -.467E+01   -.935E+00 -.844E+00 -.899E+00
   0.136E+02 0.562E+01 0.562E+01   -.127E+02 -.485E+01 -.483E+01   -.903E+00 -.852E+00 -.815E+00
   0.155E+02 0.627E+01 0.999E+01   -.147E+02 -.561E+01 -.930E+01   -.848E+00 -.733E+00 -.723E+00
   0.145E+02 0.103E+02 0.639E+01   -.137E+02 -.938E+01 -.547E+01   -.896E+00 -.102E+01 -.968E+00
   0.140E+02 0.709E+01 0.451E+01   -.130E+02 -.633E+01 -.378E+01   -.990E+00 -.840E+00 -.756E+00
   0.130E+02 0.124E+01 0.252E+01   -.121E+02 -.543E+00 -.168E+01   -.957E+00 -.775E+00 -.871E+00
   0.137E+02 0.755E+01 0.542E+01   -.128E+02 -.677E+01 -.472E+01   -.976E+00 -.862E+00 -.724E+00
   0.133E+02 0.908E+01 0.344E+01   -.124E+02 -.844E+01 -.263E+01   -.100E+01 -.717E+00 -.835E+00
   -.216E+02 -.144E+02 -.218E+02   0.236E+02 0.147E+02 0.212E+02   -.199E+01 -.217E+00 0.576E+00
   -.185E+02 -.179E+02 -.236E+02   0.206E+02 0.183E+02 0.228E+02   -.208E+01 -.378E+00 0.793E+00
   -.254E+02 -.116E+02 -.160E+02   0.274E+02 0.118E+02 0.155E+02   -.192E+01 -.234E+00 0.551E+00
   -.217E+02 -.659E+01 -.248E+02   0.238E+02 0.680E+01 0.242E+02   -.206E+01 -.196E+00 0.688E+00
   -.208E+02 -.122E+02 -.218E+02   0.229E+02 0.124E+02 0.210E+02   -.198E+01 -.218E+00 0.739E+00
   -.210E+02 -.148E+02 -.196E+02   0.230E+02 0.151E+02 0.190E+02   -.202E+01 -.383E+00 0.585E+00
   -.191E+02 -.133E+02 -.192E+02   0.212E+02 0.136E+02 0.185E+02   -.200E+01 -.290E+00 0.721E+00
   -.193E+02 -.108E+02 -.203E+02   0.215E+02 0.111E+02 0.197E+02   -.207E+01 -.328E+00 0.660E+00
   0.268E+02 0.793E+01 0.191E+02   -.294E+02 -.853E+01 -.187E+02   0.252E+01 0.588E+00 -.444E+00
   0.223E+02 0.129E+02 0.212E+02   -.244E+02 -.132E+02 -.203E+02   0.198E+01 0.230E+00 -.843E+00
   0.211E+02 0.144E+02 0.217E+02   -.232E+02 -.147E+02 -.211E+02   0.199E+01 0.263E+00 -.675E+00
   0.205E+02 0.141E+02 0.197E+02   -.226E+02 -.143E+02 -.192E+02   0.198E+01 0.233E+00 -.538E+00
   -.122E+00 0.108E+02 0.255E+02   -.286E+01 -.116E+02 -.244E+02   0.293E+01 0.729E+00 -.117E+01
   0.210E+02 0.122E+02 0.198E+02   -.230E+02 -.124E+02 -.193E+02   0.190E+01 0.276E+00 -.609E+00
   0.208E+02 0.118E+02 0.214E+02   -.229E+02 -.121E+02 -.207E+02   0.201E+01 0.244E+00 -.686E+00
   0.211E+02 0.130E+02 0.201E+02   -.231E+02 -.133E+02 -.194E+02   0.201E+01 0.306E+00 -.671E+00
   -.847E+01 0.455E+01 -.271E+02   0.110E+02 -.467E+01 0.245E+02   -.243E+01 0.123E+00 0.258E+01
   0.708E+01 0.203E+01 -.402E+02   -.390E+01 -.257E+01 0.377E+02   -.313E+01 0.537E+00 0.255E+01
   -.105E+02 0.133E+02 -.288E+02   0.129E+02 -.129E+02 0.260E+02   -.229E+01 -.324E+00 0.272E+01
   -.996E+01 0.101E+02 -.306E+02   0.122E+02 -.985E+01 0.276E+02   -.223E+01 -.256E+00 0.298E+01
   -.937E+01 0.833E+01 -.296E+02   0.116E+02 -.813E+01 0.268E+02   -.221E+01 -.201E+00 0.275E+01
   -.142E+02 0.873E+01 -.341E+02   0.160E+02 -.858E+01 0.307E+02   -.175E+01 -.148E+00 0.338E+01
   -.730E+01 0.111E+02 -.293E+02   0.966E+01 -.109E+02 0.264E+02   -.231E+01 -.251E+00 0.286E+01
   -.883E+01 0.109E+02 -.282E+02   0.111E+02 -.106E+02 0.254E+02   -.221E+01 -.372E+00 0.273E+01
   0.124E+02 -.144E+02 0.308E+02   -.148E+02 0.141E+02 -.279E+02   0.226E+01 0.278E+00 -.285E+01
   0.102E+02 -.101E+02 0.266E+02   -.125E+02 0.988E+01 -.239E+02   0.226E+01 0.210E+00 -.268E+01
   0.968E+01 -.420E+01 0.302E+02   -.121E+02 0.373E+01 -.272E+02   0.234E+01 0.474E+00 -.291E+01
   0.900E+01 -.998E+01 0.310E+02   -.113E+02 0.968E+01 -.283E+02   0.229E+01 0.297E+00 -.266E+01
   0.387E+01 -.180E+02 0.295E+02   -.617E+01 0.175E+02 -.268E+02   0.226E+01 0.507E+00 -.271E+01
   0.874E+01 -.899E+01 0.279E+02   -.111E+02 0.874E+01 -.251E+02   0.230E+01 0.246E+00 -.279E+01
   0.944E+01 -.715E+01 0.301E+02   -.116E+02 0.690E+01 -.273E+02   0.214E+01 0.255E+00 -.279E+01
   0.917E+01 -.102E+02 0.307E+02   -.114E+02 0.990E+01 -.277E+02   0.219E+01 0.311E+00 -.292E+01
   0.297E+01 -.254E+02 0.577E+01   -.604E+01 0.236E+02 -.362E+01   0.300E+01 0.170E+01 -.212E+01
   -.265E+01 -.128E+02 -.166E+02   -.905E+00 0.109E+02 0.190E+02   0.350E+01 0.186E+01 -.231E+01
   -.152E+01 -.183E+02 -.139E+02   -.190E+01 0.163E+02 0.159E+02   0.336E+01 0.206E+01 -.195E+01
   -.167E+01 -.211E+02 -.132E+02   -.193E+01 0.188E+02 0.153E+02   0.355E+01 0.225E+01 -.205E+01
   -.969E+00 -.212E+02 -.129E+02   -.241E+01 0.190E+02 0.149E+02   0.332E+01 0.213E+01 -.194E+01
   0.525E+00 -.184E+02 -.147E+02   -.391E+01 0.163E+02 0.168E+02   0.332E+01 0.216E+01 -.203E+01
   -.451E+00 -.179E+02 -.130E+02   -.305E+01 0.158E+02 0.151E+02   0.344E+01 0.210E+01 -.204E+01
   -.873E-01 -.212E+02 -.132E+02   -.334E+01 0.190E+02 0.153E+02   0.336E+01 0.213E+01 -.200E+01
   0.215E+01 0.186E+02 0.143E+02   0.131E+01 -.165E+02 -.163E+02   -.340E+01 -.211E+01 0.196E+01
   0.225E+00 0.184E+02 0.119E+02   0.319E+01 -.161E+02 -.139E+02   -.335E+01 -.219E+01 0.199E+01
   0.142E+02 0.326E+02 0.235E+02   -.110E+02 -.302E+02 -.254E+02   -.318E+01 -.236E+01 0.187E+01
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 -----------------------------------------------------------------------------------------------
   0.184E+01 -.232E+01 0.329E+01   0.227E-12 0.330E-12 0.130E-11   -.152E+01 0.212E+01 -.273E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.60458      2.63992      4.98824         0.000673      0.000696     -0.000604
      1.59338     -1.05217     11.89618         0.000264     -0.001075      0.001078
      1.80007     10.14601      5.01685        -0.001212     -0.002325      0.000691
     -0.18723      6.46917     11.88371         0.001975      0.000613     -0.001307
     10.91314      2.61460      5.00949         0.000604      0.001261     -0.000369
      8.92528     -1.03883     11.88144        -0.000203      0.000837     -0.000281
      9.10190     10.12111      5.01723         0.000048      0.002717     -0.000911
      7.11925      6.48266     11.86603         0.000529      0.001864     -0.000645
     -0.05229      1.26576      1.86289        -0.000001     -0.001428      0.000905
     -2.02214     -2.40532      8.75795        -0.000295     -0.000505      0.001163
     -1.86218      8.76459      1.86390         0.000484     -0.000794      0.001099
     -3.82579      5.12251      8.74966         0.000145     -0.001719      0.001446
      7.28005      1.24698      1.88894         0.000295     -0.000904     -0.000330
      5.31490     -2.36688      8.72325         0.000422     -0.000098      0.001012
      5.48287      8.77813      1.86643        -0.000299     -0.000313      0.000402
      3.48544      5.12004      8.75469        -0.000325     -0.000593     -0.000092
      1.85960     -5.27022     12.34232         0.000880      0.000257     -0.002964
      2.04274      5.94976      5.45255         0.000541      0.000826     -0.002784
      0.05912      2.29391     12.32524        -0.001002     -0.000823      0.003133
     11.18642     -1.58307      5.45447        -0.001838      0.000749      0.001013
      9.17832     -5.23881     12.33103        -0.001669      0.003013     -0.000629
      9.36990      5.94415      5.45264        -0.000779      0.001548     -0.000409
      7.37896      2.27741     12.33370         0.002502      0.002831     -0.000254
     -0.30348      5.45389      1.42175        -0.001995      0.000004      0.001233
     -2.27665      1.81448      8.31050        -0.000026     -0.000986     -0.001909
     -2.12184     12.95953      1.40604        -0.001576     -0.000715     -0.001456
     -4.10321      9.29621      8.31041         0.000655     -0.002219     -0.004039
      7.01747      5.44720      1.43351        -0.000176     -0.000173     -0.000667
      5.04350      1.78719      8.31098        -0.000737     -0.001983     -0.001976
      5.22717     12.95956      1.42122        -0.003486      0.002076     -0.000384
      3.22441      9.34150      8.30402        -0.000941     -0.001896      0.002394
      3.82968      5.38879      1.16261         0.003204      0.002262     -0.000739
      1.84962      1.73464      8.04827         0.004207     -0.000872     -0.004311
      2.03413     12.89057      1.13940         0.002079      0.000939      0.001824
      0.02780      9.28555      8.04522         0.001484      0.004223      0.007493
     11.15654      5.38589      1.16722        -0.002044      0.000064      0.000111
      9.19542      1.74281      8.06906         0.002365     -0.000177     -0.001295
      9.34971     12.91002      1.15405        -0.001989     -0.000477     -0.000778
      7.36330      9.23940      8.06198        -0.002585      0.002805     -0.000453
     -0.29196     -1.50493      5.70922        -0.000495     -0.004403     -0.005314
     -2.28183     -5.16862     12.57125        -0.003726      0.003453      0.001279
     -2.09134      6.01383      5.70969         0.001647     -0.005212     -0.003637
     -4.08555      2.33614     12.58394        -0.001733     -0.001893      0.001487
      7.11033     -1.50652      5.73019         0.000771      0.000707     -0.000948
      5.04461     -5.17852     12.59706         0.000246     -0.002056     -0.000525
      5.22925      6.00038      5.71862        -0.000439     -0.001090     -0.002365
      3.24596      2.34977     12.58473        -0.001408     -0.001753      0.000019
      3.76999      2.41109      1.04511        -0.001097      0.002272      0.000129
      1.76830     -1.27395      8.00934         0.003751      0.002798     -0.000616
      1.97423      9.92147      1.05429        -0.005422     -0.000111      0.004892
     -0.00653      6.29363      7.93939         0.004073     -0.003985     -0.005299
     11.10517      2.40224      1.06644        -0.001708     -0.001123      0.000936
      9.18548     -1.24021      7.96658        -0.005348     -0.000112      0.002337
      9.29991      9.92469      1.05981         0.001283     -0.001882     -0.000558
      7.31845      6.26124      7.94521        -0.002399      0.001582      0.000804
     -0.23348      1.47867      5.81866        -0.002535      0.000862      0.000103
     -2.22445     -2.18693     12.68681        -0.001039     -0.002246      0.003103
     -2.05308      8.99717      5.81544        -0.000979     -0.000583      0.004357
     -4.02945      5.31248     12.68166         0.000965     -0.003283      0.002379
      7.10399      1.46767      5.83323         0.001132      0.002353      0.002792
      5.09549     -2.19444     12.70048        -0.003078     -0.001109     -0.000147
      5.27524      8.98680      5.82332        -0.002168      0.001631     -0.002840
      3.29597      5.33187     12.68112         0.001659      0.000045     -0.000637
      3.64073     -0.21107      2.67341        -0.002914      0.001443     -0.004122
      1.61224     -3.87192      9.64025        -0.000536      0.002221     -0.003094
      1.83856      7.31399      2.72318         0.001386      0.001372      0.001343
     -0.13167      3.67654      9.60275         0.004229     -0.004180      0.001698
     10.96244     -0.20955      2.72527         0.001205      0.000508      0.000996
      8.99043     -3.85762      9.61609        -0.000553      0.001376     -0.000918
      9.16274      7.31255      2.72689        -0.000157     -0.000134     -0.004022
      7.18234      3.65022      9.61634        -0.002472      0.001076     -0.001866
     -0.09935      4.08972      4.14997         0.002417     -0.001884     -0.001940
     -2.08298      0.42605     11.02599         0.000469     -0.002505     -0.000622
     -1.96641     11.59527      4.11929        -0.001347     -0.005831      0.004429
     -3.89065      7.92583     11.02750        -0.003290      0.001819     -0.000524
      7.22594      4.07965      4.15950        -0.000246     -0.000300     -0.003987
      5.23693      0.41621     11.03580         0.001548     -0.000645     -0.000910
      5.46271     11.59089      4.14833        -0.001421      0.000820     -0.002252
      3.43413      7.94531     11.02252         0.000711     -0.002186     -0.000714
     -1.80739     -1.94257      5.85792        -0.002613     -0.001774     -0.002391
     -3.80259     -5.61220     12.70430         0.000733     -0.000203     -0.002440
     -3.61372      5.57447      5.84031         0.000113      0.001131      0.000287
     -5.60665      1.89454     12.71932         0.000153      0.003316     -0.002227
      5.60534     -1.96619      5.91697         0.002479      0.000828      0.001182
      3.52682     -5.63392     12.73179        -0.001265     -0.002985     -0.002072
      3.70588      5.56266      5.84519         0.000557     -0.001409     -0.002286
      1.72259      1.91554     12.71733         0.005535      0.000489      0.000148
      5.35298      5.82626      1.03886        -0.001446     -0.000338      0.001474
      3.37677      2.15524      7.91953         0.003460     -0.002382     -0.000754
      3.55947     13.31998      1.02470         0.000456     -0.000021      0.002039
      1.55388      9.71967      7.92673        -0.004534      0.002280      0.002905
     12.67901      5.82618      1.03576         0.003097     -0.000984      0.001217
     10.71031      2.20424      7.92732         0.002027     -0.001101      0.002570
     10.87022     13.35272      1.01275         0.006882     -0.003216      0.002867
      8.88531      9.67069      7.91697        -0.002234      0.000756     -0.000855
      3.87823      1.35087      2.25823         0.001224     -0.001867      0.002064
      1.79315     -2.28850      9.26548         0.002924     -0.001032      0.001711
      2.10206      8.86863      2.27723        -0.002340     -0.000465     -0.001184
      0.12538      5.23617      9.16184        -0.000216      0.002668     -0.002613
     11.22184      1.35069      2.29301        -0.001430     -0.001228      0.000744
      9.29067     -2.30368      9.18366        -0.001277      0.003005     -0.001914
      9.41709      8.87070      2.28410        -0.001609     -0.000815      0.001671
      7.44780      5.20343      9.16412        -0.002158     -0.000800      0.001731
     -0.36026      2.53366      4.59694         0.000990     -0.002214     -0.000970
     -2.33861     -1.13309     11.46286        -0.001039     -0.001655     -0.000376
     -2.20313     10.04321      4.58601        -0.002639     -0.000200     -0.002248
     -4.16523      6.37152     11.46577        -0.001315     -0.000904     -0.002305
      6.97438      2.52496      4.61292         0.000183      0.000485      0.001033
      4.97231     -1.13915     11.47870        -0.000247     -0.001578      0.002013
      5.17941     10.03834      4.59451        -0.000251     -0.000558      0.002657
      3.17223      6.38387     11.45430         0.002158      0.000433     -0.000372
      5.02598      2.31660      0.09397        -0.001524     -0.002146      0.000207
      3.08996     -1.44273      7.15557        -0.002704     -0.001180      0.003316
      3.22133      9.85426      0.08521         0.004132      0.001149     -0.006075
      1.24040      6.21868      6.96980        -0.002039     -0.000703      0.000006
     12.35406      2.31585      0.09974         0.004706     -0.002210     -0.000728
     10.42638     -1.32254      6.99321         0.003172      0.000089     -0.000965
     10.54962      9.83887      0.09606         0.000832      0.001995      0.001481
      8.56222      6.19512      6.97139         0.005095     -0.001202     -0.002542
     -1.47747      1.55577      6.79004        -0.003289     -0.000331     -0.001886
     -3.46995     -2.10521     13.65839         0.002139      0.001107      0.000640
     -3.29574      9.06249      6.78997         0.000022      0.000418     -0.001451
     -5.26800      5.39372     13.65986         0.001983      0.001030      0.003496
      5.84951      1.52918      6.79332         0.001298     -0.000087      0.000013
      3.85268     -2.11377     13.67406        -0.000866      0.000957     -0.001337
      4.01542      9.07718      6.77585        -0.004411      0.000250      0.007278
      2.05069      5.40869     13.65212        -0.002495      0.001869      0.003932
      4.84936     -1.08341      2.04312        -0.001856      0.000355      0.001856
      2.83666     -4.71171      8.97642         0.000958     -0.003458     -0.002936
      3.04784      6.42757      2.09881        -0.003734      0.000686      0.001898
      1.07955      2.79102      8.97765        -0.001358      0.003261     -0.001601
     12.17537     -1.08694      2.09544        -0.003286     -0.000112      0.000160
     10.19786     -4.76007      9.01166        -0.000236      0.000201      0.002279
     10.37517      6.42920      2.10176        -0.000259      0.002267     -0.000416
      8.40215      2.76276      9.01566        -0.002864      0.004923     -0.003275
     -1.31106      4.97751      4.76756        -0.005656      0.002772      0.003268
     -3.30390      1.29562     11.65008        -0.000420     -0.000745      0.002076
      0.44029     -2.54464      4.73588        -0.000407      0.000703     -0.000130
     -5.09706      8.82450     11.64224         0.002478     -0.004848     -0.002529
      6.01061      4.96137      4.78035         0.000229      0.000638      0.001877
      4.02477      1.30472     11.65226         0.003030     -0.002066      0.001463
      4.27521     12.49965      4.77343        -0.001164      0.001834     -0.000661
      2.22510      8.82329     11.65647         0.001224     -0.001130      0.000602
      3.79297     -0.23192      4.26349         0.002302     -0.003913      0.002528
      1.73039     -3.95037     11.22448        -0.002923     -0.002863      0.003881
      1.93437      7.26570      4.31491         0.001153     -0.001201     -0.000730
     -0.03881      3.61803     11.19426         0.001165      0.002762     -0.002913
     11.05494     -0.26860      4.31690         0.000968     -0.001653      0.000694
      9.05883     -3.91172     11.20874        -0.000095     -0.001758     -0.001133
      9.25846      7.26338      4.31873         0.000032     -0.001183      0.003269
      7.26083      3.60383     11.20875         0.000016     -0.001228      0.000651
     -0.18847      4.13536      2.55752        -0.002162      0.001705      0.000931
     -2.16799      0.48770      9.43484        -0.000632     -0.000304     -0.000514
     -2.04575     11.62870      2.52904        -0.000105      0.000733     -0.002605
     -3.97946      7.97115      9.43529        -0.000820     -0.000695      0.001501
      7.12588      4.12697      2.56784        -0.000704      0.000071      0.001031
      5.15341      0.46957      9.44446         0.002609      0.001379     -0.000973
      5.36332     11.64117      2.55605         0.000788      0.005470     -0.000339
      3.33950      8.01554      9.43195         0.000714     -0.000323      0.000382
      3.67800      3.87819      1.72366         0.003150      0.000092      0.000259
      1.67611      0.22679      8.61248         0.001784     -0.001205      0.000689
      1.87107     11.39185      1.72785        -0.000506      0.000193     -0.001398
     -0.11917      7.76913      8.60063         0.002598      0.001703     -0.001963
     11.01054      3.87572      1.73345         0.000937      0.003932      0.000485
      9.08457      0.23071      8.63655        -0.000025     -0.000465     -0.002432
      9.20277     11.40050      1.72023         0.003173      0.002483     -0.001415
      7.21381      7.72836      8.62387         0.004553      0.001070      0.003615
     -0.13408      0.00590      5.15088        -0.003966     -0.002913      0.004669
     -2.13379     -3.65687     12.01076        -0.002112     -0.000902      0.001260
     -1.94117      7.52521      5.14863         0.000247     -0.000604     -0.000900
     -3.94315      3.84233     12.00932         0.002098      0.004852      0.000288
      7.23158      0.00265      5.15631        -0.001881      0.002409      0.001063
      5.18516     -3.66797     12.03415        -0.001649      0.000968      0.000309
      5.37583      7.51221      5.16027        -0.001822      0.001635      0.000152
      3.39918      3.85834     12.01595        -0.003420      0.001353     -0.000032
      1.30801      4.55077      4.72721        -0.003304      0.001016      0.000453
     -0.67946      0.89559     11.60461        -0.001991     -0.000725     -0.002697
     -0.56257     12.07157      4.69462         0.002606      0.004602      0.001828
     -2.48076      8.37110     11.61245        -0.000962      0.001700      0.001172
      8.63505      4.54636      4.72638         0.002114      0.002766     -0.001764
      6.64404      0.87723     11.61302        -0.001009      0.000775      0.001385
      6.87364     12.04093      4.72720         0.001975      0.002552     -0.001192
      4.84259      8.40083     11.60117         0.000523      0.001064      0.000626
      2.22357     -0.68663      2.13984         0.004597     -0.002476      0.000124
      0.21313     -4.34822      9.05945        -0.002091      0.000437      0.004366
      0.42979      6.85237      2.14993         0.001860     -0.000131     -0.002030
     -1.54019      3.21356      9.03182         0.000031     -0.001926      0.000796
      9.55565     -0.67285      2.14710         0.002124     -0.001578     -0.003206
      7.58470     -4.30260      9.02115        -0.000984     -0.000272     -0.001329
      7.75357      6.84607      2.15854         0.002561      0.000380      0.000053
      5.77844      3.18800      9.03207         0.000686     -0.000864      0.003987
      1.16977      1.77036      6.57474         0.002281     -0.005300     -0.001060
     -0.82417     -1.89136     13.44891        -0.002733     -0.001401      0.000584
     -0.65356      9.31359      6.56989        -0.005898     -0.000995     -0.004339
     -2.61741      5.59808     13.42492        -0.002007      0.000818      0.000085
      8.49674      1.77175      6.60454         0.001418      0.000371     -0.000158
      6.49805     -1.89663     13.45648        -0.000217      0.001456     -0.000001
      6.66690      9.27701      6.59780        -0.003515      0.001141      0.001173
      4.69183      5.63642     13.44326         0.001053     -0.000717      0.002128
      2.37183      2.11667      0.28392         0.004832      0.001416      0.003275
      0.41682     -1.55789      7.16590         0.004643      0.001311     -0.002148
      0.57455      9.62158      0.29488         0.003724      0.001674     -0.002456
     -1.40314      5.98124      7.17888         0.002308      0.001239     -0.000260
      9.70609      2.10286      0.30673        -0.000701     -0.000931     -0.001340
      7.80158     -1.52899      7.19318         0.003161      0.000127      0.002898
      7.90102      9.62750      0.29757         0.000356      0.000020      0.001008
      5.91653      5.96454      7.18807        -0.000814      0.000654     -0.002194
      3.84797     -1.55950      5.49180        -0.002336     -0.001101     -0.003343
 -----------------------------------------------------------------------------------
    total drift:                                0.024368      0.092536      0.088580


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -2156.84892735 eV

  energy  without entropy=    -2156.84892735  energy(sigma->0) =    -2156.84892735

 d Force = 0.5968755E-04[ 0.189E-04, 0.100E-03]  d Energy = 0.6243961E-04-0.275E-05
 d Force = 0.2163756E+00[ 0.216E+00, 0.216E+00]  d Ewald  = 0.2163758E+00-0.165E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.5788: real time      1.5847


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000062  1 .order   -0.000060   -0.000100   -0.000019
  (g-gl).g = 0.144E-03      g.g   = 0.183E-03  gl.gl    = 0.252E-03
 g(Force)  = 0.183E-03   g(Stress)= 0.000E+00 ortho     = 0.170E-04
 gamma     =   0.57104
 trial     =   0.52113
 opt step  =   0.64168  (harmonic =   0.64168) maximal distance =0.00051122
 next E    = -2156.848927   (d E  =  -0.00006)


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   1606.6594: real time   1623.7494
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.023   5.956   0.026   6.005
    2        0.024   5.959   0.028   6.012
    3        0.023   5.956   0.027   6.006
    4        0.025   5.959   0.028   6.012
    5        0.024   5.957   0.027   6.007
    6        0.024   5.958   0.028   6.010
    7        0.024   5.958   0.028   6.010
    8        0.024   5.958   0.027   6.009
    9        0.024   5.957   0.027   6.008
   10        0.024   5.958   0.028   6.010
   11        0.024   5.958   0.028   6.010
   12        0.024   5.959   0.028   6.011
   13        0.023   5.956   0.027   6.007
   14        0.027   5.964   0.031   6.022
   15        0.024   5.958   0.027   6.009
   16        0.024   5.957   0.027   6.007
   17        0.411   0.480   0.000   0.891
   18        0.408   0.476   0.000   0.884
   19        0.408   0.476   0.000   0.884
   20        0.410   0.478   0.000   0.888
   21        0.409   0.476   0.000   0.885
   22        0.408   0.476   0.000   0.884
   23        0.409   0.477   0.000   0.885
   24        0.408   0.475   0.000   0.883
   25        0.409   0.477   0.000   0.885
   26        0.409   0.477   0.000   0.886
   27        0.410   0.478   0.000   0.888
   28        0.408   0.475   0.000   0.884
   29        0.409   0.476   0.000   0.885
   30        0.408   0.474   0.000   0.882
   31        0.407   0.473   0.000   0.880
   32        0.670   1.045   0.000   1.714
   33        0.669   1.043   0.000   1.711
   34        0.670   1.046   0.000   1.716
   35        0.667   1.039   0.000   1.706
   36        0.669   1.043   0.000   1.712
   37        0.670   1.045   0.000   1.714
   38        0.669   1.044   0.000   1.713
   39        0.670   1.046   0.000   1.716
   40        0.671   1.049   0.000   1.719
   41        0.669   1.044   0.000   1.713
   42        0.669   1.043   0.000   1.713
   43        0.670   1.045   0.000   1.715
   44        0.674   1.053   0.000   1.727
   45        0.669   1.044   0.000   1.713
   46        0.669   1.044   0.000   1.714
   47        0.669   1.044   0.000   1.713
   48        0.673   1.050   0.000   1.723
   49        0.674   1.049   0.000   1.723
   50        0.671   1.045   0.000   1.716
   51        0.670   1.042   0.000   1.712
   52        0.671   1.044   0.000   1.714
   53        0.673   1.051   0.000   1.724
   54        0.671   1.044   0.000   1.715
   55        0.671   1.044   0.000   1.715
   56        0.671   1.045   0.000   1.716
   57        0.670   1.043   0.000   1.713
   58        0.670   1.043   0.000   1.714
   59        0.671   1.046   0.000   1.717
   60        0.671   1.044   0.000   1.715
   61        0.670   1.044   0.000   1.715
   62        0.670   1.044   0.000   1.714
   63        0.671   1.045   0.000   1.715
   64        0.675   1.049   0.000   1.724
   65        0.673   1.047   0.000   1.720
   66        0.672   1.043   0.000   1.715
   67        0.672   1.042   0.000   1.713
   68        0.672   1.042   0.000   1.714
   69        0.672   1.042   0.000   1.714
   70        0.672   1.042   0.000   1.713
   71        0.672   1.043   0.000   1.715
   72        0.672   1.042   0.000   1.714
   73        0.672   1.044   0.000   1.716
   74        0.675   1.049   0.000   1.724
   75        0.672   1.042   0.000   1.714
   76        0.672   1.043   0.000   1.715
   77        0.672   1.043   0.000   1.715
   78        0.672   1.044   0.000   1.716
   79        0.672   1.043   0.000   1.715
   80        1.552   3.707   0.000   5.259
   81        1.551   3.700   0.000   5.250
   82        1.551   3.700   0.000   5.250
   83        1.551   3.700   0.000   5.251
   84        1.556   3.649   0.000   5.204
   85        1.551   3.700   0.000   5.250
   86        1.551   3.699   0.000   5.250
   87        1.551   3.700   0.000   5.251
   88        1.551   3.700   0.000   5.250
   89        1.551   3.700   0.000   5.250
   90        1.551   3.700   0.000   5.251
   91        1.550   3.698   0.000   5.248
   92        1.551   3.699   0.000   5.250
   93        1.551   3.700   0.000   5.251
   94        1.551   3.700   0.000   5.251
   95        1.551   3.702   0.000   5.253
   96        1.552   3.739   0.000   5.292
   97        1.553   3.738   0.000   5.290
   98        1.551   3.735   0.000   5.286
   99        1.550   3.732   0.000   5.283
  100        1.551   3.734   0.000   5.285
  101        1.551   3.734   0.000   5.284
  102        1.551   3.734   0.000   5.285
  103        1.551   3.735   0.000   5.286
  104        1.551   3.734   0.000   5.285
  105        1.551   3.734   0.000   5.285
  106        1.551   3.733   0.000   5.284
  107        1.551   3.736   0.000   5.287
  108        1.551   3.734   0.000   5.285
  109        1.551   3.734   0.000   5.285
  110        1.551   3.733   0.000   5.284
  111        1.551   3.733   0.000   5.283
  112        1.552   3.709   0.000   5.261
  113        1.556   3.647   0.000   5.203
  114        1.552   3.706   0.000   5.257
  115        1.551   3.706   0.000   5.257
  116        1.551   3.705   0.000   5.257
  117        1.552   3.708   0.000   5.260
  118        1.552   3.707   0.000   5.259
  119        1.551   3.706   0.000   5.257
  120        1.552   3.707   0.000   5.258
  121        1.551   3.705   0.000   5.256
  122        1.552   3.707   0.000   5.258
  123        1.552   3.708   0.000   5.259
  124        1.552   3.706   0.000   5.257
  125        1.552   3.707   0.000   5.258
  126        1.551   3.704   0.000   5.256
  127        1.552   3.706   0.000   5.258
  128        1.551   3.757   0.000   5.308
  129        1.549   3.750   0.000   5.299
  130        1.550   3.753   0.000   5.304
  131        1.550   3.752   0.000   5.301
  132        1.550   3.753   0.000   5.303
  133        1.550   3.753   0.000   5.304
  134        1.550   3.752   0.000   5.302
  135        1.550   3.754   0.000   5.304
  136        1.550   3.753   0.000   5.303
  137        1.550   3.754   0.000   5.304
  138        1.551   3.757   0.000   5.309
  139        1.550   3.752   0.000   5.302
  140        1.550   3.753   0.000   5.303
  141        1.550   3.753   0.000   5.303
  142        1.551   3.755   0.000   5.306
  143        1.550   3.754   0.000   5.304
  144        1.558   3.635   0.000   5.193
  145        1.554   3.697   0.000   5.251
  146        1.553   3.691   0.000   5.244
  147        1.553   3.691   0.000   5.244
  148        1.553   3.691   0.000   5.244
  149        1.553   3.692   0.000   5.245
  150        1.553   3.691   0.000   5.244
  151        1.553   3.691   0.000   5.244
  152        1.553   3.691   0.000   5.243
  153        1.553   3.691   0.000   5.244
  154        1.554   3.692   0.000   5.245
  155        1.553   3.692   0.000   5.245
  156        1.553   3.690   0.000   5.243
  157        1.553   3.693   0.000   5.246
  158        1.553   3.690   0.000   5.243
  159        1.553   3.690   0.000   5.243
  160        1.555   3.734   0.000   5.289
  161        1.554   3.733   0.000   5.287
  162        1.555   3.732   0.000   5.288
  163        1.554   3.732   0.000   5.286
  164        1.555   3.733   0.000   5.288
  165        1.555   3.734   0.000   5.288
  166        1.555   3.733   0.000   5.288
  167        1.555   3.733   0.000   5.288
  168        1.555   3.733   0.000   5.288
  169        1.555   3.733   0.000   5.288
  170        1.555   3.733   0.000   5.288
  171        1.555   3.734   0.000   5.289
  172        1.555   3.733   0.000   5.288
  173        1.555   3.734   0.000   5.289
  174        1.555   3.734   0.000   5.289
  175        1.555   3.733   0.000   5.288
  176        1.554   3.699   0.000   5.252
  177        1.554   3.699   0.000   5.253
  178        1.557   3.641   0.000   5.198
  179        1.553   3.698   0.000   5.252
  180        1.554   3.699   0.000   5.253
  181        1.554   3.699   0.000   5.253
  182        1.554   3.698   0.000   5.251
  183        1.554   3.699   0.000   5.252
  184        1.554   3.699   0.000   5.252
  185        1.554   3.702   0.000   5.256
  186        1.554   3.699   0.000   5.252
  187        1.554   3.699   0.000   5.253
  188        1.553   3.698   0.000   5.252
  189        1.553   3.698   0.000   5.251
  190        1.554   3.699   0.000   5.252
  191        1.554   3.699   0.000   5.252
  192        1.554   3.740   0.000   5.294
  193        1.554   3.740   0.000   5.294
  194        1.554   3.738   0.000   5.292
  195        1.554   3.740   0.000   5.294
  196        1.554   3.741   0.000   5.294
  197        1.554   3.740   0.000   5.294
  198        1.554   3.742   0.000   5.296
  199        1.554   3.741   0.000   5.295
  200        1.554   3.742   0.000   5.296
  201        1.553   3.744   0.000   5.297
  202        1.554   3.740   0.000   5.294
  203        1.554   3.740   0.000   5.294
  204        1.554   3.741   0.000   5.295
  205        1.555   3.748   0.000   5.303
  206        1.554   3.741   0.000   5.294
  207        1.554   3.740   0.000   5.294
  208        0.454   0.690   5.980   7.124
--------------------------------------------------
tot        237.898 629.222   6.423 873.543



 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  -0.000
    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        0.002   0.004   0.000   0.007
   45       -0.000   0.000   0.000  -0.000
   46        0.000   0.000   0.000   0.000
   47        0.000  -0.000   0.000  -0.000
   48        0.000   0.000   0.000   0.000
   49        0.002   0.003   0.000   0.006
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000
   57        0.000  -0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60       -0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000
   64        0.002   0.004   0.000   0.005
   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        0.007   0.057   0.000   0.063
   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  -0.000   0.000  -0.000
   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  -0.002   0.000  -0.002
  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        0.005   0.032   0.000   0.037
  114        0.000  -0.000   0.000  -0.000
  115        0.000   0.000   0.000   0.000
  116       -0.000   0.000   0.000   0.000
  117        0.000   0.000   0.000   0.000
  118        0.000   0.000   0.000   0.000
  119       -0.000  -0.000   0.000  -0.000
  120       -0.000  -0.000   0.000  -0.000
  121       -0.000   0.000   0.000  -0.000
  122       -0.000  -0.000   0.000  -0.000
  123        0.000  -0.000   0.000  -0.000
  124       -0.000   0.000   0.000   0.000
  125       -0.000   0.000   0.000   0.000
  126        0.000   0.000   0.000   0.000
  127        0.000  -0.000   0.000  -0.000
  128        0.000   0.001   0.000   0.001
  129       -0.000  -0.000   0.000  -0.000
  130        0.000  -0.000   0.000  -0.000
  131       -0.000  -0.000   0.000  -0.000
  132        0.000   0.000   0.000   0.000
  133        0.000   0.000   0.000   0.000
  134        0.000   0.000   0.000   0.000
  135        0.000   0.000   0.000   0.000
  136        0.000  -0.000   0.000  -0.000
  137       -0.000   0.000   0.000   0.000
  138        0.000   0.001   0.000   0.001
  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  -0.000   0.000  -0.000
  143        0.000   0.000   0.000   0.000
  144        0.003   0.028   0.000   0.031
  145        0.000   0.000   0.000   0.000
  146       -0.000  -0.000   0.000  -0.000
  147       -0.000  -0.000   0.000  -0.000
  148       -0.000  -0.000   0.000  -0.000
  149        0.000   0.000   0.000   0.000
  150       -0.000  -0.000   0.000  -0.000
  151       -0.000  -0.000   0.000  -0.000
  152       -0.000   0.000   0.000   0.000
  153       -0.000  -0.000   0.000  -0.000
  154        0.000   0.002   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        0.004   0.012   0.000   0.016
  179        0.000   0.000   0.000   0.000
  180        0.000   0.000   0.000   0.000
  181       -0.000  -0.000   0.000  -0.000
  182       -0.000  -0.000   0.000  -0.000
  183        0.000   0.000   0.000   0.000
  184       -0.000   0.000   0.000   0.000
  185        0.000   0.000   0.000   0.000
  186        0.000   0.000   0.000   0.000
  187        0.000   0.000   0.000   0.000
  188        0.000   0.000   0.000   0.000
  189        0.000   0.000   0.000   0.000
  190       -0.000  -0.000   0.000  -0.000
  191       -0.000  -0.000   0.000  -0.000
  192       -0.000  -0.000   0.000  -0.000
  193       -0.000   0.000   0.000   0.000
  194        0.000  -0.000   0.000  -0.000
  195        0.000   0.000   0.000   0.000
  196        0.000   0.000   0.000   0.000
  197        0.000   0.000   0.000   0.000
  198        0.000   0.000   0.000   0.000
  199        0.000   0.000   0.000   0.000
  200        0.000   0.000   0.000   0.000
  201       -0.000  -0.000   0.000  -0.000
  202       -0.000  -0.000   0.000  -0.000
  203       -0.000  -0.000   0.000  -0.000
  204       -0.000   0.000   0.000   0.000
  205        0.000   0.002   0.000   0.002
  206        0.000   0.000   0.000   0.000
  207       -0.000   0.000   0.000   0.000
  208        0.009   0.048   2.645   2.701
--------------------------------------------------
tot          0.038   0.197   2.645   2.880


 total amount of memory used by VASP MPI-rank0  3391062. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:    2612268. 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):   109500.344
                            User time (sec):   104917.240
                          System time (sec):     4583.108
                         Elapsed time (sec):   110478.854
  
                   Maximum memory used (kb):     1990292.
                   Average memory used (kb):          N/A
  
                          Minor page faults:    174486930
                          Major page faults:          352
                 Voluntary context switches:       865402
